vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.23 05:14:40 running on 1 nodes distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mg_sv 12Apr2007 POTCAR: PAW_PBE Mg_sv 12Apr2007 VRHFIN =Mg: p6s2 LEXCH = PE EATOM = 1728.4457 eV, 127.0372 Ry TITEL = PAW_PBE Mg_sv 12Apr2007 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 24.305; ZVAL = 10.000 mass and valenz RCORE = 1.700 outmost cutoff radius RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) ENMAX = 495.223; ENMIN = 371.417 eV RCLOC = 1.506 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 980.156 RMAX = 1.743 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.781 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 5 entries n l j E occ. 1 0 0.50 -1259.6230 2.0000 2 0 0.50 -79.8442 2.0000 3 0 0.50 -4.7055 2.0000 2 1 1.50 -46.6121 6.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -79.8442259 23 1.200 0 -4.7054661 23 1.700 1 -46.6121068 23 1.500 1 6.8029130 23 1.500 2 -1.3605826 23 1.700 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 22.11 optimisation between [QCUT,QGAM] = [ 11.28, 28.52] = [ 35.61,227.80] Ry Optimized for a Real-space Cutoff 1.02 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07 0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07 1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07 1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06 2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.1108 (will be added to EATOM!!) POSCAR: Mg positions in direct lattice velocities in cartesian coordinates exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.333 0.667 0.250- 2 0.667 0.333 0.750- LATTYP: Found a hexagonal cell. ALAT = 3.5744713269 C/A-ratio = 1.1188959414 Lattice vectors: A1 = ( 3.5744713270, 0.0000000000, 0.0000000000) A2 = ( -1.7872356635, 3.0955829742, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 3.9994614602) Subroutine PRICEL returns: Original cell was already a primitive cell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a hexagonal supercell. Subroutine GETGRP returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 12 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. Analysis of magnetic symmetry: Subroutine MAGSYM returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 12 operations were pure point group operations) and found also 1 'primitive' translations The magnetic configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 3.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 3.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.139881 0.080760 0.000000 3.000000 0.000000 0.000000 0.125017 1.000000 0.139881 0.080760 0.125017 3.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 15 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 23520 max r-space proj IRMAX = 2394 max aug-charges IRDMAX= 4916 dimension x,y,z NGX = 28 NGY = 28 NGZ = 30 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 54 support grid NGXF= 48 NGYF= 48 NGZF= 54 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 13.02, 13.02, 12.47 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.32, 22.32, 22.45 a.u. I would recommend the setting: dimension x,y,z NGX = 26 NGY = 26 NGZ = 29 SYSTEM = Untitled (VASP) POSCAR = Mg Startparameter for this run: NWRITE = 2 write-flag & timer PREC = high normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 6.52 6.52 7.29*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 980.2 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = -0.00040 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.292E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 Ionic Valenz ZVAL = 10.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 20.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= T optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.17E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 22.13 149.32 Fermi-wavevector in a.u.,A,eV,Ry = 1.256318 2.374097 21.474549 1.578335 Thomas-Fermi vector in A = 2.390032 Write flags LWAVE = T write WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency RTIME = 0.100 relaxation time in fs Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 5 real space projection scheme for non local part calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.25 direct lattice vectors reciprocal lattice vectors 3.574471327 0.000000000 0.000000000 0.279761651 0.161520465 0.000000000 -1.787235663 3.095582974 0.000000000 0.000000000 0.323040929 0.000000000 0.000000000 0.000000000 3.999461460 0.000000000 0.000000000 0.250033663 length of vectors 3.574471327 3.574471327 3.999461460 0.323040929 0.323040929 0.250033663 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.13988083 0.08076023 0.00000000 0.375 0.00000000 0.00000000 0.12501683 0.125 0.13988083 0.08076023 0.12501683 0.375 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.375 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.375 position of ions in fractional coordinates (direct lattice) 0.33333334 0.66666669 0.25000000 0.66666663 0.33333331 0.75000000 position of ions in cartesian coordinates (Angst): 0.00000000 2.06372205 0.99986537 1.78723556 1.03186093 2.99959610 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 1143 k-point 2 : 0.50000.00000.0000 plane waves: 1118 k-point 3 : 0.00000.00000.5000 plane waves: 1142 k-point 4 : 0.50000.00000.5000 plane waves: 1116 maximum and minimum number of plane-waves per node : 1143 1116 maximum number of plane-waves: 1143 maximum index in each direction: IXMAX= 6 IYMAX= 6 IZMAX= 7 IXMIN= -7 IYMIN= -6 IZMIN= -7 NGX is ok and might be reduce to 28 NGY is ok and might be reduce to 26 NGZ is ok and might be reduce to 30 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 48514. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 588. kBytes fftplans : 4528. kBytes grid : 11122. kBytes one-center: 32. kBytes wavefun : 2244. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 13 NGY = 13 NGZ = 15 (NGX = 48 NGY = 48 NGZ = 54) gives a total of 2535 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 20.0000000 magnetization 2.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2232 Maximum index for augmentation-charges 4580 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.501 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.02: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.51: real time 0.34 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 5.65: real time 1.45 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 6.20: real time 1.82 eigenvalue-minimisations : 288 total energy-change (2. order) : 0.1983403E+03 (-0.1479580E+04) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1246.77408288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.48667334 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00972354 eigenvalues EBANDS = -567.61684535 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 198.34025321 eV energy without entropy = 198.34997675 energy(sigma->0) = 198.34511498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 5.66: real time 1.43 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 5.69: real time 1.44 eigenvalue-minimisations : 289 total energy-change (2. order) :-0.1757080E+03 (-0.1733553E+03) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1246.77408288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.48667334 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00964244 eigenvalues EBANDS = -743.32489528 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 22.63228438 eV energy without entropy = 22.64192683 energy(sigma->0) = 22.63710560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 8.08: real time 2.06 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 8.10: real time 2.07 eigenvalue-minimisations : 452 total energy-change (2. order) :-0.2302548E+02 (-0.2295701E+02) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1246.77408288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.48667334 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.01791199 eigenvalues EBANDS = -766.34210161 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -0.39319149 eV energy without entropy = -0.37527950 energy(sigma->0) = -0.38423550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 5.22: real time 1.32 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 5.23: real time 1.32 eigenvalue-minimisations : 261 total energy-change (2. order) :-0.1356903E+01 (-0.1355572E+01) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1246.77408288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.48667334 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.01928226 eigenvalues EBANDS = -767.69763439 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -1.75009454 eV energy without entropy = -1.73081228 energy(sigma->0) = -1.74045341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 6.71: real time 1.71 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.40: real time 0.11 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 7.14: real time 1.83 eigenvalue-minimisations : 360 total energy-change (2. order) :-0.7485922E-01 (-0.7485840E-01) number of electron 20.0000126 magnetization 0.0073663 augmentation part 7.2606971 magnetization -0.3240199 Broyden mixing: rms(total) = 0.14249E+01 rms(broyden)= 0.14230E+01 rms(prec ) = 0.14906E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1246.77408288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.48667334 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.01928280 eigenvalues EBANDS = -767.77249306 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -1.82495376 eV energy without entropy = -1.80567096 energy(sigma->0) = -1.81531236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.54: real time 1.42 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.38: real time 0.12 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 6.39: real time 2.02 eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5426285E+00 (-0.3943218E-01) number of electron 20.0000126 magnetization 0.2079268 augmentation part 7.2559183 magnetization -0.1297285 Broyden mixing: rms(total) = 0.63619E+00 rms(broyden)= 0.63605E+00 rms(prec ) = 0.69072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7002 0.7002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1235.69358092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.83986867 PAW double counting = 2316.94644934 -2502.56157203 entropy T*S EENTRO = -0.01928286 eigenvalues EBANDS = -771.02162488 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.36758230 eV energy without entropy = -2.34829944 energy(sigma->0) = -2.35794087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.02: real time 0.02 EDDAV: cpu time 5.30: real time 1.35 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.34: real time 0.11 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 5.97: real time 1.80 eigenvalue-minimisations : 268 total energy-change (2. order) :-0.1555827E+00 (-0.1098359E-01) number of electron 20.0000126 magnetization 0.3219745 augmentation part 7.2516704 magnetization 0.0177752 Broyden mixing: rms(total) = 0.16928E+00 rms(broyden)= 0.16924E+00 rms(prec ) = 0.25658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 1.3611 0.6877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1230.87538344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.57839101 PAW double counting = 2290.64262920 -2479.64987959 entropy T*S EENTRO = -0.01933710 eigenvalues EBANDS = -772.34174546 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52316500 eV energy without entropy = -2.50382790 energy(sigma->0) = -2.51349645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.11: real time 1.31 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 6.05: real time 1.90 eigenvalue-minimisations : 254 total energy-change (2. order) : 0.6251010E-02 (-0.2369620E-02) number of electron 20.0000126 magnetization 0.2612009 augmentation part 7.2455452 magnetization -0.0478655 Broyden mixing: rms(total) = 0.51910E-01 rms(broyden)= 0.51899E-01 rms(prec ) = 0.63423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 2.2340 0.7640 0.6656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1220.96498669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.22684820 PAW double counting = 2238.51209199 -2434.40190428 entropy T*S EENTRO = -0.01930073 eigenvalues EBANDS = -775.01182284 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.51691398 eV energy without entropy = -2.49761325 energy(sigma->0) = -2.50726362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.50: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.48: real time 1.41 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.34: real time 0.11 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 6.38: real time 1.91 eigenvalue-minimisations : 280 total energy-change (2. order) :-0.6194412E-02 (-0.3860929E-03) number of electron 20.0000126 magnetization 0.2479681 augmentation part 7.2409636 magnetization -0.0629770 Broyden mixing: rms(total) = 0.99968E-02 rms(broyden)= 0.99482E-02 rms(prec ) = 0.15119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 2.3865 0.8841 0.6953 0.6871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1219.17205992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.16629286 PAW double counting = 2230.60898307 -2427.64639710 entropy T*S EENTRO = -0.01928573 eigenvalues EBANDS = -775.60280195 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52310840 eV energy without entropy = -2.50382267 energy(sigma->0) = -2.51346553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.86: real time 1.50 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 6.80: real time 2.09 eigenvalue-minimisations : 303 total energy-change (2. order) :-0.2917463E-03 (-0.5792548E-04) number of electron 20.0000125 magnetization 0.2490676 augmentation part 7.2384748 magnetization -0.0613523 Broyden mixing: rms(total) = 0.62748E-02 rms(broyden)= 0.62527E-02 rms(prec ) = 0.97427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 2.2777 1.4704 0.8479 0.7030 0.6544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1219.06645941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.16488959 PAW double counting = 2231.29719055 -2428.33030630 entropy T*S EENTRO = -0.01929302 eigenvalues EBANDS = -775.71158193 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52340014 eV energy without entropy = -2.50410712 energy(sigma->0) = -2.51375363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.52: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.86: real time 1.24 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.28: real time 0.11 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 5.72: real time 1.74 eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8048580E-05 (-0.2231586E-04) number of electron 20.0000125 magnetization 0.2501660 augmentation part 7.2374501 magnetization -0.0624532 Broyden mixing: rms(total) = 0.34532E-02 rms(broyden)= 0.34368E-02 rms(prec ) = 0.41106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 2.4564 2.4564 0.9064 0.7609 0.7121 0.6267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1219.18257244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.17561643 PAW double counting = 2234.46809967 -2431.27082576 entropy T*S EENTRO = -0.01929520 eigenvalues EBANDS = -775.83659126 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52340819 eV energy without entropy = -2.50411299 energy(sigma->0) = -2.51376059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.03: real time 1.04 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.19: real time 0.11 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4.70: real time 1.63 eigenvalue-minimisations : 183 total energy-change (2. order) :-0.3328708E-04 (-0.4846266E-05) number of electron 20.0000125 magnetization 0.2499836 augmentation part 7.2372857 magnetization -0.0617550 Broyden mixing: rms(total) = 0.80166E-03 rms(broyden)= 0.79739E-03 rms(prec ) = 0.96339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 2.5396 2.5396 1.2420 0.8556 0.7184 0.7184 0.6384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1219.08059378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.17234914 PAW double counting = 2234.04176732 -2430.90795058 entropy T*S EENTRO = -0.01929300 eigenvalues EBANDS = -775.87188097 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52344148 eV energy without entropy = -2.50414848 energy(sigma->0) = -2.51379498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.78: real time 0.98 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 4.24: real time 1.45 eigenvalue-minimisations : 169 total energy-change (2. order) : 0.2916378E-05 (-0.1031147E-05) number of electron 20.0000125 magnetization 0.2499836 augmentation part 7.2372857 magnetization -0.0617550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1219.04603416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.17103456 PAW double counting = 2233.82288008 -2430.71319748 entropy T*S EENTRO = -0.01929283 eigenvalues EBANDS = -775.88098911 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52343856 eV energy without entropy = 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0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.25: real time 0.12 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 1.79: real time 0.46 STRESS: cpu time 4.96: real time 1.30 FORHAR: cpu time 0.03: real time 0.03 MIXING: cpu time 0.00: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 65.55940 65.55940 65.55940 Ewald -523.43006 -523.43002 -416.22808 -0.00002 0.00000 0.00000 Hartree 381.39095 381.39097 456.28173 -0.00001 0.00000 0.00000 E(xc) -138.39671 -138.39681 -138.33834 -0.00009 0.00000 0.00000 Local 77.94688 77.94687 -103.54366 0.00006 0.00000 0.00000 n-local -337.13329 -340.97756 -339.98830 3.32912 0.00001 0.00000 augment 40.82574 40.82560 40.95443 -0.00011 0.00001 0.00002 Kinetic 439.71812 431.13425 435.35027 7.43374 -0.00001 0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.26685 0.26685 0.04745 0.00000 0.00000 0.00000 in kB 9.66103 9.66103 1.71793 0.00000 0.00000 0.00000 external pressure = 7.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.25 direct lattice vectors reciprocal lattice vectors 3.574471327 0.000000000 0.000000000 0.279761651 0.161520465 0.000000000 -1.787235663 3.095582974 0.000000000 0.000000000 0.323040929 0.000000000 0.000000000 0.000000000 3.999461460 0.000000000 0.000000000 0.250033663 length of vectors 3.574471327 3.574471327 3.999461460 0.323040929 0.323040929 0.250033663 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.760E-05 -.166E-03 0.656E-11 -.768E-05 -.934E-05 -.582E-14 -.347E-17 0.555E-16 -.146E-21 -.173E-07 0.153E-06 0.844E-13 0.281E-03 0.166E-03 -.101E-10 0.768E-05 0.934E-05 0.582E-14 -.243E-16 0.000E+00 0.529E-22 -.930E-07 -.153E-06 0.288E-12 ----------------------------------------------------------------------------------------------- 0.289E-03 0.168E-10 -.354E-11 -.380E-15 -.129E-14 0.000E+00 -.278E-16 0.555E-16 -.926E-22 -.110E-06 -.287E-11 0.372E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.06372 0.99987 0.000000 0.000000 0.000000 1.78724 1.03186 2.99960 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000289 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.523439 eV energy without entropy= -2.504146 energy(sigma->0) = -2.513792 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.47: real time 0.47 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 87.29: real time 26.12 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.76: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.62: real time 1.68 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.39: real time 0.12 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 7.81: real time 2.18 eigenvalue-minimisations : 352 total energy-change (2. order) :-0.4708060E-01 (-0.1280294E+00) number of electron 20.0000159 magnetization 0.2499276 augmentation part 7.1777277 magnetization -0.0602496 Broyden mixing: rms(total) = 0.21481E+00 rms(broyden)= 0.21401E+00 rms(prec ) = 0.31105E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.64949258 Ewald energy TEWEN = -1455.91122693 -1/2 Hartree DENC = -1213.64469305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 129.58739949 PAW double counting = 2233.86999887 -2430.75446059 entropy T*S EENTRO = -0.01929241 eigenvalues EBANDS = -787.01753634 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.57052208 eV energy without entropy = -2.55122967 energy(sigma->0) = -2.56087588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.87: real time 1.25 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.26: real time 0.14 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 5.61: real time 1.87 eigenvalue-minimisations : 240 total energy-change (2. order) : 0.3920420E-01 (-0.6682005E-02) number of electron 20.0000159 magnetization 0.2499052 augmentation part 7.1680222 magnetization -0.0620609 Broyden mixing: rms(total) = 0.10744E+00 rms(broyden)= 0.10740E+00 rms(prec ) = 0.15463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9989 1.9989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.64949258 Ewald energy TEWEN = -1455.91122693 -1/2 Hartree DENC = -1219.95904409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 129.92590599 PAW double counting = 2241.32955900 -2438.07665106 entropy T*S EENTRO = -0.01929343 eigenvalues EBANDS = -781.13985626 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.53131789 eV energy without entropy = -2.51202445 energy(sigma->0) = -2.52167117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.02: real time 0.02 EDDAV: cpu time 5.92: real time 1.52 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.23: real time 0.11 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 6.49: real time 1.97 eigenvalue-minimisations : 310 total energy-change (2. order) : 0.7366104E-02 (-0.7882780E-02) number of electron 20.0000160 magnetization 0.2499156 augmentation part 7.2249234 magnetization -0.0595967 Broyden mixing: rms(total) = 0.38127E-01 rms(broyden)= 0.37139E-01 rms(prec ) = 0.51467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 1.8496 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.64949258 Ewald energy TEWEN = -1455.91122693 -1/2 Hartree DENC = -1226.05309267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.23954202 PAW double counting = 2247.72763660 -2443.73095450 entropy T*S EENTRO = -0.01929250 eigenvalues EBANDS = -776.09585268 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52395178 eV energy without entropy = -2.50465928 energy(sigma->0) = -2.51430553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.96: real time 1.28 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 5.91: real time 1.87 eigenvalue-minimisations : 247 total energy-change (2. order) :-0.7521932E-04 (-0.3236217E-03) number of electron 20.0000160 magnetization 0.2499168 augmentation part 7.2285768 magnetization -0.0601516 Broyden mixing: rms(total) = 0.26387E-01 rms(broyden)= 0.26312E-01 rms(prec ) = 0.35985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 1.8246 0.4378 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.64949258 Ewald energy TEWEN = -1455.91122693 -1/2 Hartree DENC = -1225.31062691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.19858094 PAW double counting = 2245.38802057 -2441.48831823 entropy T*S EENTRO = -0.01929237 eigenvalues EBANDS = -776.70045297 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52402700 eV energy without entropy = -2.50473464 energy(sigma->0) = -2.51438082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: cpu time 0.47: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.09: real time 1.56 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 7.08: real time 2.05 eigenvalue-minimisations : 319 total energy-change (2. order) :-0.2442494E-03 (-0.1432936E-04) number of electron 20.0000160 magnetization 0.2499142 augmentation part 7.2290163 magnetization -0.0603340 Broyden mixing: rms(total) = 0.19299E-01 rms(broyden)= 0.19295E-01 rms(prec ) = 0.26223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 2.2834 1.4890 1.4890 0.5862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.64949258 Ewald energy TEWEN = -1455.91122693 -1/2 Hartree DENC = -1224.92702480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.18150375 PAW double counting = 2242.63962811 -2438.90295285 entropy T*S EENTRO = -0.01929277 eigenvalues EBANDS = -776.90419464 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52427125 eV energy without entropy = -2.50497848 energy(sigma->0) = -2.51462487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.64: real time 1.44 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.38: real time 0.11 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 6.49: real time 2.03 eigenvalue-minimisations : 289 total energy-change (2. order) :-0.4646949E-03 (-0.7037487E-04) number of electron 20.0000160 magnetization 0.2499218 augmentation part 7.2348263 magnetization -0.0606647 Broyden mixing: rms(total) = 0.24680E-02 rms(broyden)= 0.23860E-02 rms(prec ) = 0.36261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 2.2267 1.5282 1.5282 0.6735 0.6735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.64949258 Ewald energy TEWEN = -1455.91122693 -1/2 Hartree DENC = -1223.90760863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14001253 PAW double counting = 2234.40638588 -2431.14727053 entropy T*S EENTRO = -0.01929298 eigenvalues EBANDS = -777.40502417 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52473595 eV energy without entropy = -2.50544296 energy(sigma->0) = -2.51508946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.03: real time 0.02 EDDAV: cpu time 4.11: real time 1.06 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 4.44: real time 1.39 eigenvalue-minimisations : 190 total energy-change (2. order) :-0.8846290E-05 (-0.1802987E-05) number of electron 20.0000160 magnetization 0.2499218 augmentation part 7.2348263 magnetization -0.0606647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.64949258 Ewald energy TEWEN = -1455.91122693 -1/2 Hartree DENC = -1223.83700085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13641814 PAW double counting = 2234.26429189 -2431.01145232 entropy T*S EENTRO = -0.01929275 eigenvalues EBANDS = -777.46577086 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52474479 eV energy without entropy = -2.50545205 energy(sigma->0) = -2.51509842 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4775 2 -47.4775 E-fermi : 1.8086 XC(G=0): -8.7807 alpha+bet : -7.3099 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4659 1.00000 2 -73.4499 1.00000 3 -40.2579 1.00000 4 -40.2425 1.00000 5 -40.2425 1.00000 6 -40.2149 1.00000 7 -40.2149 1.00000 8 -40.1937 1.00000 9 -4.5834 1.00000 10 3.8290 0.00000 11 4.9472 0.00000 12 9.1376 0.00000 13 9.1376 0.00000 14 9.7566 0.00000 15 9.7567 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4538 1.00000 2 -73.4525 1.00000 3 -40.2484 1.00000 4 -40.2432 1.00000 5 -40.2359 1.00000 6 -40.2240 1.00000 7 -40.2141 1.00000 8 -40.2104 1.00000 9 -0.9303 1.00000 10 -0.6181 1.00000 11 6.0735 0.00000 12 6.5147 0.00000 13 6.9642 0.00000 14 7.4633 0.00000 15 9.0200 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4564 1.00000 2 -73.4564 1.00000 3 -40.2282 1.00000 4 -40.2282 1.00000 5 -40.2282 1.00000 6 -40.2282 1.00000 7 -40.2266 1.00000 8 -40.2266 1.00000 9 -2.2573 1.00000 10 -2.2573 1.00000 11 10.9002 0.00000 12 10.9002 0.00000 13 10.9003 0.00000 14 10.9003 0.00000 15 12.1206 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4535 1.00000 2 -73.4535 1.00000 3 -40.2579 1.00000 4 -40.2579 1.00000 5 -40.2295 1.00000 6 -40.2295 1.00000 7 -40.2018 1.00000 8 -40.2018 1.00000 9 1.1195 1.00000 10 1.1195 1.00000 11 1.8390 0.33328 12 1.8390 0.33328 13 8.0640 0.00000 14 8.0640 0.00000 15 9.5982 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4532 1.00000 2 -73.4374 1.00000 3 -40.2462 1.00000 4 -40.2279 1.00000 5 -40.2279 1.00000 6 -40.2004 1.00000 7 -40.2004 1.00000 8 -40.1825 1.00000 9 -4.4010 1.00000 10 4.0244 0.00000 11 5.0711 0.00000 12 9.2533 0.00000 13 9.2533 0.00000 14 10.0098 0.00000 15 10.0099 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4413 1.00000 2 -73.4400 1.00000 3 -40.2337 1.00000 4 -40.2285 1.00000 5 -40.2245 1.00000 6 -40.2094 1.00000 7 -40.2028 1.00000 8 -40.1959 1.00000 9 -0.8249 1.00000 10 -0.3678 1.00000 11 6.2550 0.00000 12 6.6574 0.00000 13 7.1027 0.00000 14 7.7052 0.00000 15 9.2777 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4439 1.00000 2 -73.4439 1.00000 3 -40.2152 1.00000 4 -40.2152 1.00000 5 -40.2136 1.00000 6 -40.2136 1.00000 7 -40.2136 1.00000 8 -40.2136 1.00000 9 -2.0759 1.00000 10 -2.0759 1.00000 11 11.0222 0.00000 12 11.0222 0.00000 13 11.0222 0.00000 14 11.0222 0.00000 15 12.3724 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4410 1.00000 2 -73.4410 1.00000 3 -40.2446 1.00000 4 -40.2446 1.00000 5 -40.2150 1.00000 6 -40.2150 1.00000 7 -40.1891 1.00000 8 -40.1891 1.00000 9 1.2387 1.00000 10 1.2387 1.00000 11 2.0834 0.00005 12 2.0834 0.00005 13 8.2438 0.00000 14 8.2438 0.00000 15 9.8038 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -79.787 21.233 0.000 0.000 0.000 0.000 0.000 0.000 21.233 -24.510 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.221 0.000 0.000 10.218 0.000 0.000 0.000 0.000 0.000 -54.216 0.000 0.000 10.215 0.000 0.000 0.000 0.000 0.000 -54.221 0.000 0.000 10.218 0.000 0.000 10.218 0.000 0.000 6.915 0.000 0.000 0.000 0.000 0.000 10.215 0.000 0.000 6.916 0.000 0.000 0.000 0.000 0.000 10.218 0.000 0.000 6.915 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -79.802 21.257 0.000 0.000 0.000 0.000 0.000 0.000 21.257 -24.529 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.207 0.000 0.000 10.218 0.000 0.000 0.000 0.000 0.000 -54.203 0.000 0.000 10.215 0.000 0.000 0.000 0.000 0.000 -54.207 0.000 0.000 10.218 0.000 0.000 10.218 0.000 0.000 6.922 0.000 0.000 0.000 0.000 0.000 10.215 0.000 0.000 6.923 0.000 0.000 0.000 0.000 0.000 10.218 0.000 0.000 6.922 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 2.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 1.085 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 0.000 0.000 2.002 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 2.002 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.002 0.000 0.000 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.035 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 0.000 0.000 0.000 -0.001 0.000 0.000 0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.035 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.004 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.015 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.002 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.095 0.000 0.000 0.000 0.000 0.000 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CHARGE: cpu time 0.45: real time 0.11 FORLOC: cpu time 0.03: real time 0.01 FORNL : cpu time 1.78: real time 0.45 STRESS: cpu time 5.10: real time 1.30 FORHAR: cpu time 0.12: real time 0.03 MIXING: cpu time 0.03: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.64949 64.64949 64.64949 Ewald -520.95460 -520.95456 -414.00302 -0.00002 0.00000 0.00000 Hartree 382.85460 382.85461 458.04725 -0.00001 0.00000 0.00000 E(xc) -138.36444 -138.36443 -138.30557 0.00001 0.00000 0.00000 Local 74.93248 74.93247 -106.73872 0.00006 0.00000 0.00000 n-local -337.58939 -341.35785 -340.24919 3.26353 0.00000 0.00000 augment 40.81672 40.81634 40.95806 -0.00033 -0.00002 -0.00002 Kinetic 439.67727 431.21187 435.43956 7.33117 -0.00001 0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.09496 -0.09496 -0.20214 0.00000 0.00000 0.00000 in kB -3.39026 -3.39026 -7.21676 0.00000 0.00000 0.00000 external pressure = -4.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.88 direct lattice vectors reciprocal lattice vectors 3.597479468 0.000000000 0.000000000 0.277972400 0.160487440 0.000000000 -1.798739734 3.115508608 0.000000000 0.000000000 0.320974879 0.000000000 0.000000000 0.000000000 4.004039212 0.000000000 0.000000000 0.249747804 length of vectors 3.597479468 3.597479468 4.004039212 0.320974879 0.320974879 0.249747804 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.545E-11 -.773E-05 -.940E-05 -.403E-14 0.625E-16 0.694E-17 -.847E-21 0.379E-06 -.324E-06 0.789E-13 0.283E-03 0.167E-03 -.793E-11 0.773E-05 0.940E-05 0.481E-14 -.347E-16 -.694E-17 0.254E-20 -.202E-06 0.324E-06 0.176E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.444E-10 -.248E-11 0.909E-16 -.393E-14 0.783E-15 0.278E-16 -.102E-29 0.169E-20 0.177E-06 0.919E-10 0.255E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07701 1.00101 0.000000 0.000000 0.000000 1.79874 1.03850 3.00303 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524745 eV energy without entropy= -2.505452 energy(sigma->0) = -2.515098 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1306230E-02-0.131E-02 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.7175804E+01 0.718E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.47: real time 0.34 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.001306 1 .order -0.001018 -0.003490 0.001454 (g-gl).g = 0.349E-02 g.g = 0.349E-02 gl.gl = 0.000E+00 g(Force) = 0.111E-40 g(Stress)= 0.349E-02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.76822 (harmonic = 0.70590) maximal distance =0.00000000 next E = -2.524910 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 52.46: real time 15.82 ----------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.72: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.58: real time 1.69 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.33: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 7.68: real time 2.18 eigenvalue-minimisations : 352 total energy-change (2. order) :-0.2554189E-02 (-0.6783577E-02) number of electron 20.0000154 magnetization 0.2499268 augmentation part 7.2478443 magnetization -0.0606223 Broyden mixing: rms(total) = 0.49171E-01 rms(broyden)= 0.48989E-01 rms(prec ) = 0.71203E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.85877809 Ewald energy TEWEN = -1457.56752476 -1/2 Hartree DENC = -1225.03481764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.26965579 PAW double counting = 2233.89765036 -2430.66446842 entropy T*S EENTRO = -0.01929236 eigenvalues EBANDS = -774.93706750 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52729014 eV energy without entropy = -2.50799778 energy(sigma->0) = -2.51764396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.00: real time 1.29 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 5.94: real time 1.88 eigenvalue-minimisations : 247 total energy-change (2. order) : 0.1983305E-02 (-0.3468569E-03) number of electron 20.0000154 magnetization 0.2499281 augmentation part 7.2503539 magnetization -0.0603544 Broyden mixing: rms(total) = 0.24680E-01 rms(broyden)= 0.24671E-01 rms(prec ) = 0.35507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0011 2.0011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.85877809 Ewald energy TEWEN = -1457.56752476 -1/2 Hartree DENC = -1223.58241886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.19148638 PAW double counting = 2232.30120453 -2429.08517259 entropy T*S EENTRO = -0.01929227 eigenvalues EBANDS = -776.29216366 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52530683 eV energy without entropy = -2.50601456 energy(sigma->0) = -2.51566070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.55: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.95: real time 1.53 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 7.04: real time 2.03 eigenvalue-minimisations : 310 total energy-change (2. order) : 0.4753737E-03 (-0.3943144E-03) number of electron 20.0000154 magnetization 0.2499265 augmentation part 7.2381562 magnetization -0.0606996 Broyden mixing: rms(total) = 0.81952E-02 rms(broyden)= 0.79899E-02 rms(prec ) = 0.11108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 1.8268 0.4808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.85877809 Ewald energy TEWEN = -1457.56752476 -1/2 Hartree DENC = -1222.18229852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.11936455 PAW double counting = 2230.88261172 -2427.83104755 entropy T*S EENTRO = -0.01929255 eigenvalues EBANDS = -777.45521875 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52483146 eV energy without entropy = -2.50553891 energy(sigma->0) = -2.51518518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.46: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.96: real time 1.28 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 5.95: real time 1.77 eigenvalue-minimisations : 247 total energy-change (2. order) : 0.2481942E-04 (-0.1799190E-04) number of electron 20.0000154 magnetization 0.2499247 augmentation part 7.2372826 magnetization -0.0606218 Broyden mixing: rms(total) = 0.52859E-02 rms(broyden)= 0.52684E-02 rms(prec ) = 0.72062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8762 1.7977 0.4155 0.4155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.85877809 Ewald energy TEWEN = -1457.56752476 -1/2 Hartree DENC = -1222.36630883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.12946181 PAW double counting = 2231.43716618 -2428.36614175 entropy T*S EENTRO = -0.01929268 eigenvalues EBANDS = -777.30074101 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52480664 eV energy without entropy = -2.50551396 energy(sigma->0) = -2.51516030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: cpu time 0.55: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.30: real time 0.85 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.91: real time 1.23 eigenvalue-minimisations : 134 total energy-change (2. order) :-0.9386899E-05 (-0.8366406E-06) number of electron 20.0000154 magnetization 0.2499247 augmentation part 7.2372826 magnetization -0.0606218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.85877809 Ewald energy TEWEN = -1457.56752476 -1/2 Hartree DENC = -1222.45463561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13346898 PAW double counting = 2232.04871790 -2428.94447606 entropy T*S EENTRO = -0.01929251 eigenvalues EBANDS = -777.24964837 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52481602 eV energy without entropy = -2.50552351 energy(sigma->0) = -2.51516977 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4636 2 -47.4636 E-fermi : 1.8256 XC(G=0): -8.7928 alpha+bet : -7.3335 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4523 1.00000 2 -73.4363 1.00000 3 -40.2486 1.00000 4 -40.2333 1.00000 5 -40.2332 1.00000 6 -40.2054 1.00000 7 -40.2054 1.00000 8 -40.1838 1.00000 9 -4.5793 1.00000 10 3.8344 0.00000 11 4.9538 0.00000 12 9.1826 0.00000 13 9.1828 0.00000 14 9.7947 0.00000 15 9.7948 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4404 1.00000 2 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75.63209 -105.99207 0.00006 0.00000 0.00000 n-local -337.34513 -341.12970 -340.04486 3.27752 0.00000 0.00000 augment 40.87461 40.87501 41.02299 0.00036 0.00001 0.00000 Kinetic 439.58489 431.08939 435.31802 7.35695 -0.00003 -0.00005 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.10243 0.10243 -0.01033 0.00000 0.00000 0.00000 in kB 3.66872 3.66872 -0.36986 0.00000 0.00000 0.00000 external pressure = 2.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.73 direct lattice vectors reciprocal lattice vectors 3.592146603 0.000000000 0.000000000 0.278385075 0.160725698 0.000000000 -1.796073302 3.110890212 0.000000000 0.000000000 0.321451395 0.000000000 0.000000000 0.000000000 4.002978173 0.000000000 0.000000000 0.249814003 length of vectors 3.592146603 3.592146603 4.002978173 0.321451395 0.321451395 0.249814003 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.764E-05 -.167E-03 0.570E-11 -.772E-05 -.938E-05 -.636E-14 0.659E-16 0.273E-28 0.127E-20 -.122E-05 0.930E-06 0.174E-12 0.283E-03 0.167E-03 -.837E-11 0.772E-05 0.938E-05 0.684E-14 -.694E-16 -.307E-28 0.212E-20 0.837E-06 -.930E-06 0.197E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.382E-10 -.267E-11 0.189E-14 0.466E-14 0.477E-15 -.347E-17 -.345E-29 0.339E-20 -.384E-06 -.303E-09 0.371E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07393 1.00074 0.000000 0.000000 0.000000 1.79607 1.03696 3.00223 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000290 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524816 eV energy without entropy= -2.505524 energy(sigma->0) = -2.515170 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.7123119E-04-0.712E-04 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1656298E+01-0.166E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.44: real time 0.45 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.53: real time 0.14 LOOP+: cpu time 38.74: real time 11.64 ----------------------------------------- Iteration 4( 1) --------------------------------------- POTLOK: cpu time 0.65: real time 0.37 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.55: real time 1.69 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 7.73: real time 2.22 eigenvalue-minimisations : 352 total energy-change (2. order) :-0.5897560E-03 (-0.1492009E-02) number of electron 20.0000157 magnetization 0.2499260 augmentation part 7.2298888 magnetization -0.0605013 Broyden mixing: rms(total) = 0.23712E-01 rms(broyden)= 0.23619E-01 rms(prec ) = 0.34351E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.75958868 Ewald energy TEWEN = -1456.78296885 -1/2 Hartree DENC = -1222.04332254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.07683032 PAW double counting = 2233.62047887 -2430.43028439 entropy T*S EENTRO = -0.01929243 eigenvalues EBANDS = -778.37622236 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52539639 eV energy without entropy = -2.50610396 energy(sigma->0) = -2.51575018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- POTLOK: cpu time 0.58: real time 0.38 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.88: real time 1.25 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 6.00: real time 1.80 eigenvalue-minimisations : 240 total energy-change (2. order) : 0.5055608E-03 (-0.8248808E-04) number of electron 20.0000157 magnetization 0.2499227 augmentation part 7.2284714 magnetization -0.0606388 Broyden mixing: rms(total) = 0.12051E-01 rms(broyden)= 0.12045E-01 rms(prec ) = 0.17334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0294 2.0294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.75958868 Ewald energy TEWEN = -1456.78296885 -1/2 Hartree DENC = -1222.74384187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.11444606 PAW double counting = 2234.43621103 -2431.23529607 entropy T*S EENTRO = -0.01929261 eigenvalues EBANDS = -777.72353350 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52489083 eV energy without entropy = -2.50559822 energy(sigma->0) = -2.51524453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- POTLOK: cpu time 0.59: real time 0.38 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.96: real time 1.52 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 7.08: real time 2.07 eigenvalue-minimisations : 310 total energy-change (2. order) : 0.7571530E-04 (-0.9305163E-04) number of electron 20.0000157 magnetization 0.2499240 augmentation part 7.2342815 magnetization -0.0602279 Broyden mixing: rms(total) = 0.39933E-02 rms(broyden)= 0.38971E-02 rms(prec ) = 0.54436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 1.8259 0.5209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.75958868 Ewald energy TEWEN = -1456.78296885 -1/2 Hartree DENC = -1223.43623523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14991733 PAW double counting = 2235.22672574 -2431.93890574 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.15344075 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52481512 eV energy without entropy = -2.50552251 energy(sigma->0) = -2.51516882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- POTLOK: cpu time 0.42: real time 0.42 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.01: real time 1.03 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4.95: real time 1.61 eigenvalue-minimisations : 183 total energy-change (2. order) :-0.1097426E-04 (-0.5113030E-05) number of electron 20.0000157 magnetization 0.2499241 augmentation part 7.2348996 magnetization -0.0603977 Broyden mixing: rms(total) = 0.25897E-02 rms(broyden)= 0.25795E-02 rms(prec ) = 0.35173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 1.8549 0.7428 0.7428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.75958868 Ewald energy TEWEN = -1456.78296885 -1/2 Hartree DENC = -1223.33844999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14459062 PAW double counting = 2234.93730019 -2431.65966650 entropy T*S EENTRO = -0.01929257 eigenvalues EBANDS = -777.23572398 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52482609 eV energy without entropy = -2.50553352 energy(sigma->0) = -2.51517981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.06: real time 0.80 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.54: real time 1.27 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.4862005E-05 (-0.3160546E-06) number of electron 20.0000157 magnetization 0.2499241 augmentation part 7.2348996 magnetization -0.0603977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.75958868 Ewald energy TEWEN = -1456.78296885 -1/2 Hartree DENC = -1223.28748469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14240003 PAW double counting = 2234.52689286 -2431.27426418 entropy T*S EENTRO = -0.01929261 eigenvalues EBANDS = -777.25949848 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52483095 eV energy 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431.21341 435.43783 7.34283 0.00000 0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.06343 -0.06343 -0.19751 0.00000 0.00000 0.00000 in kB -2.26849 -2.26849 -7.06336 0.00000 0.00000 0.00000 external pressure = -3.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.80 direct lattice vectors reciprocal lattice vectors 3.594671009 0.000000000 0.000000000 0.278189575 0.160612826 0.000000000 -1.797335505 3.113076412 0.000000000 0.000000000 0.321225652 0.000000000 0.000000000 0.000000000 4.003480435 0.000000000 0.000000000 0.249782662 length of vectors 3.594671009 3.594671009 4.003480435 0.321225652 0.321225652 0.249782662 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.560E-11 -.773E-05 -.939E-05 -.395E-14 -.243E-16 -.104E-15 0.265E-22 0.458E-06 -.357E-06 0.291E-12 0.283E-03 0.167E-03 -.813E-11 0.773E-05 0.939E-05 0.381E-14 0.590E-16 0.104E-15 -.529E-21 -.300E-06 0.357E-06 0.744E-13 ----------------------------------------------------------------------------------------------- 0.291E-03 0.410E-10 -.254E-11 0.141E-14 0.365E-14 -.140E-15 0.347E-16 0.608E-29 -.503E-21 0.158E-06 0.123E-09 0.366E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07538 1.00087 0.000000 0.000000 0.000000 1.79734 1.03769 3.00261 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524831 eV energy without entropy= -2.505538 energy(sigma->0) = -2.515185 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1492926E-04-0.149E-04 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.7845559E+00 0.785E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.45: real time 0.45 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 37.97: real time 11.53 ----------------------------------------- Iteration 5( 1) --------------------------------------- POTLOK: cpu time 0.82: real time 0.34 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.63: real time 1.69 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.41: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 7.91: real time 2.18 eigenvalue-minimisations : 352 total energy-change (2. order) :-0.1265714E-03 (-0.2895135E-03) number of electron 20.0000156 magnetization 0.2499243 augmentation part 7.2379486 magnetization -0.0604653 Broyden mixing: rms(total) = 0.10291E-01 rms(broyden)= 0.10251E-01 rms(prec ) = 0.14955E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.80358086 Ewald energy TEWEN = -1457.13102922 -1/2 Hartree DENC = -1223.46714209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.16730372 PAW double counting = 2233.87267067 -2430.65773598 entropy T*S EENTRO = -0.01929264 eigenvalues EBANDS = -776.76310427 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52495266 eV energy without entropy = -2.50566002 energy(sigma->0) = -2.51530634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.11: real time 1.30 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.14: real time 0.11 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 5.72: real time 1.89 eigenvalue-minimisations : 254 total energy-change (2. order) : 0.7554027E-04 (-0.1680402E-04) number of electron 20.0000156 magnetization 0.2499248 augmentation part 7.2386094 magnetization -0.0604985 Broyden mixing: rms(total) = 0.52324E-02 rms(broyden)= 0.52300E-02 rms(prec ) = 0.75407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9790 1.9790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.80358086 Ewald energy TEWEN = -1457.13102922 -1/2 Hartree DENC = -1223.16080027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.15080591 PAW double counting = 2233.53596465 -2430.32215923 entropy T*S EENTRO = -0.01929262 eigenvalues EBANDS = -777.05174351 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52487712 eV energy without entropy = -2.50558451 energy(sigma->0) = -2.51523081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- POTLOK: cpu time 0.29: real time 0.29 SETDIJ: cpu time 0.02: real time 0.02 EDDAV: cpu time 5.52: real time 1.41 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 6.32: real time 1.86 eigenvalue-minimisations : 282 total energy-change (2. order) : 0.3005560E-04 (-0.1674745E-04) number of electron 20.0000156 magnetization 0.2499248 augmentation part 7.2362707 magnetization -0.0605169 Broyden mixing: rms(total) = 0.16426E-02 rms(broyden)= 0.16052E-02 rms(prec ) = 0.22115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 1.7921 0.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.80358086 Ewald energy TEWEN = -1457.13102922 -1/2 Hartree DENC = -1222.85983971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13533093 PAW double counting = 2233.20915721 -2430.03004917 entropy T*S EENTRO = -0.01929257 eigenvalues EBANDS = -777.30250170 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484707 eV energy without entropy = -2.50555449 energy(sigma->0) = -2.51520078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- POTLOK: cpu time 0.49: real time 0.41 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.84: real time 0.98 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 4.38: real time 1.44 eigenvalue-minimisations : 169 total energy-change (2. order) : 0.4104615E-05 (-0.1301456E-05) number of electron 20.0000156 magnetization 0.2499248 augmentation part 7.2362707 magnetization -0.0605169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.80358086 Ewald energy TEWEN = 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-0.00002 0.00000 0.00000 Hartree 382.60870 382.60871 457.75155 -0.00001 0.00000 0.00000 E(xc) -138.36479 -138.36495 -138.30575 -0.00014 0.00000 0.00000 Local 75.44933 75.44932 -106.19424 0.00006 0.00000 0.00000 n-local -337.45497 -341.23580 -340.14774 3.27431 0.00001 0.00001 augment 40.84162 40.84154 40.98242 -0.00007 0.00000 0.00000 Kinetic 439.64772 431.16133 435.38773 7.34923 -0.00002 -0.00004 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.02174 0.02174 -0.10299 0.00000 0.00000 0.00000 in kB 0.77790 0.77790 -3.68563 0.00000 0.00000 0.00000 external pressure = -0.71 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.77 direct lattice vectors reciprocal lattice vectors 3.593550712 0.000000000 0.000000000 0.278276301 0.160662897 0.000000000 -1.796775356 3.112106206 0.000000000 0.000000000 0.321325795 0.000000000 0.000000000 0.000000000 4.003257538 0.000000000 0.000000000 0.249796570 length of vectors 3.593550712 3.593550711 4.003257538 0.321325795 0.321325795 0.249796570 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.563E-11 -.772E-05 -.939E-05 -.501E-14 0.208E-16 0.694E-17 0.212E-20 -.166E-06 0.157E-06 0.192E-12 0.283E-03 0.167E-03 -.824E-11 0.772E-05 0.939E-05 0.552E-14 -.555E-16 0.694E-17 -.424E-21 0.620E-07 -.157E-06 0.173E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.397E-10 -.261E-11 0.132E-14 0.525E-14 0.505E-15 -.347E-16 0.139E-16 0.169E-20 -.104E-06 -.520E-10 0.365E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07474 1.00081 0.000000 0.000000 0.000000 1.79678 1.03737 3.00244 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524843 eV energy without entropy= -2.505550 energy(sigma->0) = -2.515197 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1200892E-04-0.120E-04 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.3480604E+00-0.348E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.49: real time 0.32 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 33.05: real time 9.80 ----------------------------------------- Iteration 6( 1) --------------------------------------- POTLOK: cpu time 0.82: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.16: real time 1.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 5.50: real time 1.56 eigenvalue-minimisations : 191 total energy-change (2. order) : 0.3417658E-05 (-0.4591643E-05) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2358939 magnetization -0.0604684 Broyden mixing: rms(total) = 0.18960E-02 rms(broyden)= 0.18938E-02 rms(prec ) = 0.27001E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.79766390 Ewald energy TEWEN = -1457.08422402 -1/2 Hartree DENC = -1222.87726996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13436219 PAW double counting = 2233.38554212 -2430.20029459 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.33112701 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484365 eV energy without entropy = -2.50555105 energy(sigma->0) = -2.51519735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.09: real time 0.80 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.56: real time 1.27 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.2381373E-05 (-0.5774487E-06) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2358939 magnetization -0.0604684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.79766390 Ewald energy TEWEN = -1457.08422402 -1/2 Hartree DENC = -1222.93135195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13715783 PAW double counting = 2233.54280159 -2430.35504458 entropy T*S EENTRO = -0.01929262 eigenvalues EBANDS = -777.28234774 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484127 eV energy without entropy = -2.50554865 energy(sigma->0) = -2.51519496 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -79.781 21.234 0.000 0.000 0.000 0.000 0.000 0.000 21.234 -24.510 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.215 0.000 0.000 10.215 0.000 0.000 0.000 0.000 0.000 -54.210 0.000 0.000 10.212 0.000 0.000 0.000 0.000 0.000 -54.215 0.000 0.000 10.215 0.000 0.000 10.215 0.000 0.000 6.916 0.000 0.000 0.000 0.000 0.000 10.212 0.000 0.000 6.917 0.000 0.000 0.000 0.000 0.000 10.215 0.000 0.000 6.916 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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CHARGE: cpu time 0.45: real time 0.11 FORLOC: cpu time 0.02: real time 0.01 FORNL : cpu time 1.78: real time 0.45 STRESS: cpu time 5.16: real time 1.30 FORHAR: cpu time 0.12: real time 0.03 MIXING: cpu time 0.01: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.79766 64.79766 64.79766 Ewald -521.35958 -521.35954 -414.36606 -0.00002 0.00000 0.00000 Hartree 382.62127 382.62129 457.77041 -0.00001 0.00000 0.00000 E(xc) -138.36401 -138.36418 -138.30551 -0.00015 0.00000 0.00000 Local 75.43297 75.43296 -106.21797 0.00006 0.00000 0.00000 n-local -337.49167 -341.27268 -340.18413 3.27436 0.00001 0.00001 augment 40.84078 40.84070 40.97826 -0.00005 0.00000 0.00000 Kinetic 439.67371 431.18931 435.41414 7.34747 0.00000 -0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.01833 0.01833 -0.11319 0.00000 0.00000 0.00000 in kB 0.65574 0.65574 -4.05026 0.00000 0.00000 0.00000 external pressure = -0.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.77 direct lattice vectors reciprocal lattice vectors 3.593701328 0.000000000 0.000000000 0.278264638 0.160656164 0.000000000 -1.796850664 3.112236644 0.000000000 0.000000000 0.321312328 0.000000000 0.000000000 0.000000000 4.003287505 0.000000000 0.000000000 0.249794700 length of vectors 3.593701328 3.593701328 4.003287505 0.321312328 0.321312328 0.249794700 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.556E-11 -.772E-05 -.939E-05 -.669E-14 -.208E-16 0.208E-16 0.106E-20 -.271E-06 0.204E-06 0.269E-12 0.283E-03 0.167E-03 -.819E-11 0.772E-05 0.939E-05 0.756E-14 0.104E-16 0.208E-16 -.212E-21 0.190E-06 -.204E-06 0.202E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.399E-10 -.262E-11 0.205E-14 -.171E-14 0.869E-15 -.104E-16 0.416E-16 0.847E-21 -.810E-07 -.601E-10 0.471E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07482 1.00082 0.000000 0.000000 0.000000 1.79685 1.03741 3.00247 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505549 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.1694416E-05 0.169E-05 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.4680520E-01 0.468E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.46: real time 0.45 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.53: real time 0.14 LOOP+: cpu time 17.76: real time 5.40 ----------------------------------------- Iteration 7( 1) --------------------------------------- POTLOK: cpu time 0.82: real time 0.34 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.21: real time 1.59 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.12: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 7.20: real time 2.08 eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2674562E-05 (-0.1287414E-04) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2349822 magnetization -0.0604853 Broyden mixing: rms(total) = 0.22331E-02 rms(broyden)= 0.22249E-02 rms(prec ) = 0.32297E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739421 Ewald energy TEWEN = -1457.00298050 -1/2 Hartree DENC = -1222.93873620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13383561 PAW double counting = 2233.79839242 -2430.59471932 entropy T*S EENTRO = -0.01929261 eigenvalues EBANDS = -777.35853626 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484632 eV energy without entropy = -2.50555372 energy(sigma->0) = -2.51520002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.30: real time 0.85 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.77: real time 1.32 eigenvalue-minimisations : 134 total energy-change (2. order) : 0.7754018E-05 (-0.6545951E-06) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2349822 magnetization -0.0604853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739421 Ewald energy TEWEN = -1457.00298050 -1/2 Hartree DENC = -1223.00443389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13729482 PAW double counting = 2233.87427730 -2430.66665495 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.30023926 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52483857 eV energy without entropy = -2.50554597 energy(sigma->0) = -2.51519227 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4685 2 -47.4685 E-fermi : 1.8187 XC(G=0): -8.7885 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4571 1.00000 2 -73.4411 1.00000 3 -40.2503 1.00000 4 -40.2338 1.00000 5 -40.2338 1.00000 6 -40.2061 1.00000 7 -40.2061 1.00000 8 -40.1857 1.00000 9 -4.5819 1.00000 10 3.8326 0.00000 11 4.9511 0.00000 12 9.1677 0.00000 13 9.1677 0.00000 14 9.7820 0.00000 15 9.7820 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 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Local 75.40407 75.40406 -106.25560 0.00006 0.00000 0.00000 n-local -337.55218 -341.33309 -340.24451 3.27422 0.00000 0.00000 augment 40.83393 40.83381 40.96832 -0.00010 -0.00002 -0.00002 Kinetic 439.72879 431.24661 435.46934 7.34555 0.00000 0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.02050 0.02050 -0.11896 0.00000 0.00000 0.00000 in kB 0.73355 0.73355 -4.25612 0.00000 0.00000 0.00000 external pressure = -0.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593962792 0.000000000 0.000000000 0.278244394 0.160644476 0.000000000 -1.796981396 3.112463078 0.000000000 0.000000000 0.321288952 0.000000000 0.000000000 0.000000000 4.003339526 0.000000000 0.000000000 0.249791454 length of vectors 3.593962792 3.593962792 4.003339526 0.321288952 0.321288952 0.249791454 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.560E-11 -.772E-05 -.939E-05 -.517E-14 0.139E-16 0.278E-16 -.126E-20 -.200E-06 0.142E-06 0.310E-12 0.283E-03 0.167E-03 -.821E-11 0.772E-05 0.939E-05 0.548E-14 -.451E-16 -.278E-16 -.212E-21 0.155E-06 -.142E-06 0.161E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.402E-10 -.261E-11 0.243E-15 0.214E-14 0.308E-15 -.312E-16 0.123E-28 -.147E-20 -.450E-07 -.355E-10 0.471E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524839 eV energy without entropy= -2.505546 energy(sigma->0) = -2.515192 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.2698084E-05 0.270E-05 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.8124352E-01 0.812E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.46: real time 0.46 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.53: real time 0.14 LOOP+: cpu time 19.58: real time 6.00 ----------------------------------------- Iteration 8( 1) --------------------------------------- POTLOK: cpu time 0.82: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.32: real time 1.36 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 6.40: real time 1.86 eigenvalue-minimisations : 268 total energy-change (2. order) : 0.2565513E-05 (-0.2239787E-04) number of electron 20.0000157 magnetization 0.2499248 augmentation part 7.2348493 magnetization -0.0604524 Broyden mixing: rms(total) = 0.27374E-02 rms(broyden)= 0.27319E-02 rms(prec ) = 0.39998E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.77348932 Ewald energy TEWEN = -1456.89296551 -1/2 Hartree DENC = -1222.98820563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13168422 PAW double counting = 2233.95332287 -2430.73399842 entropy T*S EENTRO = -0.01929259 eigenvalues EBANDS = -777.41867432 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484376 eV energy without entropy = -2.50555117 energy(sigma->0) = -2.51519746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.27: real time 0.85 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 4.22: real time 1.44 eigenvalue-minimisations : 134 total energy-change (2. order) : 0.1014540E-04 (-0.1236993E-05) number of electron 20.0000157 magnetization 0.2499247 augmentation part 7.2346148 magnetization -0.0604729 Broyden mixing: rms(total) = 0.14342E-02 rms(broyden)= 0.14337E-02 rms(prec ) = 0.20685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6113 1.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.77348932 Ewald energy TEWEN = -1456.89296551 -1/2 Hartree DENC = -1223.06956958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13611928 PAW double counting = 2233.97400372 -2430.75761724 entropy T*S EENTRO = -0.01929259 eigenvalues EBANDS = -777.33879732 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52483361 eV energy without entropy = -2.50554102 energy(sigma->0) = -2.51518732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- POTLOK: cpu time 0.59: real time 0.40 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.18: real time 0.82 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.82: real time 1.26 eigenvalue-minimisations : 127 total energy-change (2. order) :-0.1440716E-05 (-0.1000084E-05) number of electron 20.0000157 magnetization 0.2499247 augmentation part 7.2346148 magnetization -0.0604729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.77348932 Ewald energy TEWEN = -1456.89296551 -1/2 Hartree DENC = -1223.15011122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14036000 PAW double counting = 2233.99030054 -2430.76739432 entropy T*S EENTRO = -0.01929259 eigenvalues EBANDS = 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-337.54162 -341.32066 -340.22717 3.27269 -0.00001 -0.00001 augment 40.82048 40.82032 40.95784 -0.00017 -0.00001 -0.00002 Kinetic 439.70376 431.22253 435.45081 7.34479 0.00001 0.00002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.02602 -0.02602 -0.14836 0.00000 0.00000 0.00000 in kB -0.93068 -0.93068 -5.30669 0.00000 0.00000 0.00000 external pressure = -2.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.79 direct lattice vectors reciprocal lattice vectors 3.594316900 0.000000000 0.000000000 0.278216982 0.160628649 0.000000000 -1.797158450 3.112769745 0.000000000 0.000000000 0.321257299 0.000000000 0.000000000 0.000000000 4.003409980 0.000000000 0.000000000 0.249787058 length of vectors 3.594316900 3.594316900 4.003409980 0.321257299 0.321257299 0.249787058 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.563E-11 -.773E-05 -.939E-05 -.759E-14 -.416E-16 0.347E-16 0.106E-20 -.419E-07 0.113E-07 0.206E-12 0.283E-03 0.167E-03 -.819E-11 0.773E-05 0.939E-05 0.711E-14 0.139E-16 0.694E-17 0.414E-21 0.641E-07 -.113E-07 0.200E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.411E-10 -.256E-11 -.208E-14 -.259E-14 -.477E-15 -.278E-16 0.416E-16 0.147E-20 0.222E-07 -.712E-11 0.406E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07518 1.00085 0.000000 0.000000 0.000000 1.79716 1.03759 3.00256 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524835 eV energy without entropy= -2.505542 energy(sigma->0) = -2.515189 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.3516174E-05 0.352E-05 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.1100150E+00 0.110E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.43: real time 0.43 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 22.68: real time 7.17 ----------------------------------------- Iteration 9( 1) --------------------------------------- POTLOK: cpu time 0.90: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.56: real time 1.69 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 7.99: real time 2.18 eigenvalue-minimisations : 352 total energy-change (2. order) :-0.1525697E-04 (-0.2144755E-04) number of electron 20.0000156 magnetization 0.2499248 augmentation part 7.2363172 magnetization -0.0604548 Broyden mixing: rms(total) = 0.31097E-02 rms(broyden)= 0.30942E-02 rms(prec ) = 0.44583E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78458482 Ewald energy TEWEN = -1456.98075395 -1/2 Hartree DENC = -1223.21038276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14716776 PAW double counting = 2233.96798165 -2430.74441696 entropy T*S EENTRO = -0.01929259 eigenvalues EBANDS = -777.13953315 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484887 eV energy without entropy = -2.50555628 energy(sigma->0) = -2.51520258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- POTLOK: cpu time 0.44: real time 0.42 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.40: real time 0.88 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.90: real time 1.34 eigenvalue-minimisations : 141 total energy-change (2. order) : 0.3212575E-05 (-0.9287364E-06) number of electron 20.0000156 magnetization 0.2499248 augmentation part 7.2363172 magnetization -0.0604548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78458482 Ewald energy TEWEN = -1456.98075395 -1/2 Hartree DENC = -1223.12026099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14239465 PAW double counting = 2233.81103756 -2430.59238250 entropy T*S EENTRO = -0.01929258 eigenvalues EBANDS = -777.21996897 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484566 eV energy without entropy = -2.50555308 energy(sigma->0) = -2.51519937 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4622 2 -47.4622 E-fermi : 1.8194 XC(G=0): -8.7881 alpha+bet : -7.3251 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4512 1.00000 2 -73.4352 1.00000 3 -40.2453 1.00000 4 -40.2295 1.00000 5 -40.2295 1.00000 6 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1.00000 4 -40.2452 1.00000 5 -40.2165 1.00000 6 -40.2165 1.00000 7 -40.1887 1.00000 8 -40.1887 1.00000 9 1.1280 1.00000 10 1.1280 1.00000 11 1.8499 0.33329 12 1.8499 0.33328 13 8.0861 0.00000 14 8.0861 0.00000 15 9.6214 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4386 1.00000 2 -73.4227 1.00000 3 -40.2337 1.00000 4 -40.2149 1.00000 5 -40.2148 1.00000 6 -40.1873 1.00000 7 -40.1872 1.00000 8 -40.1695 1.00000 9 -4.3983 1.00000 10 4.0284 0.00000 11 5.0754 0.00000 12 9.2827 0.00000 13 9.2827 0.00000 14 10.0352 0.00000 15 10.0352 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4267 1.00000 2 -73.4253 1.00000 3 -40.2208 1.00000 4 -40.2156 1.00000 5 -40.2117 1.00000 6 -40.1964 1.00000 7 -40.1899 1.00000 8 -40.1828 1.00000 9 -0.8142 1.00000 10 -0.3596 1.00000 11 6.2776 0.00000 12 6.6714 0.00000 13 7.1136 0.00000 14 7.7140 0.00000 15 9.2895 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4292 1.00000 2 -73.4292 1.00000 3 -40.2024 1.00000 4 -40.2024 1.00000 5 -40.2005 1.00000 6 -40.2005 1.00000 7 -40.2005 1.00000 8 -40.2005 1.00000 9 -2.0727 1.00000 10 -2.0727 1.00000 11 11.0484 0.00000 12 11.0484 0.00000 13 11.0484 0.00000 14 11.0484 0.00000 15 12.4016 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4264 1.00000 2 -73.4264 1.00000 3 -40.2319 1.00000 4 -40.2319 1.00000 5 -40.2019 1.00000 6 -40.2019 1.00000 7 -40.1761 1.00000 8 -40.1761 1.00000 9 1.2473 1.00000 10 1.2473 1.00000 11 2.0945 0.00005 12 2.0945 0.00005 13 8.2660 0.00000 14 8.2660 0.00000 15 9.8270 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first 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-------------------------------------------------------------------------------------- Alpha Z 64.78458 64.78458 64.78458 Ewald -521.32387 -521.32382 -414.33402 -0.00002 0.00000 0.00000 Hartree 382.61970 382.61971 457.76339 -0.00001 0.00000 0.00000 E(xc) -138.37042 -138.37045 -138.31117 -0.00003 0.00000 0.00000 Local 75.37382 75.37382 -106.26594 0.00006 0.00000 0.00000 n-local -337.41836 -341.19696 -340.10649 3.27237 0.00000 0.00000 augment 40.82260 40.82232 40.96394 -0.00026 0.00000 0.00000 Kinetic 439.58925 431.10502 435.33322 7.34738 0.00000 0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.05423 -0.05423 -0.17248 0.00000 0.00000 0.00000 in kB -1.94003 -1.94003 -6.17072 0.00000 0.00000 0.00000 external pressure = -3.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.594034328 0.000000000 0.000000000 0.278238856 0.160641278 0.000000000 -1.797017164 3.112525030 0.000000000 0.000000000 0.321282557 0.000000000 0.000000000 0.000000000 4.003353759 0.000000000 0.000000000 0.249790566 length of vectors 3.594034328 3.594034328 4.003353759 0.321282557 0.321282557 0.249790566 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.562E-11 -.772E-05 -.939E-05 -.507E-14 0.243E-16 -.139E-16 -.106E-21 0.311E-06 -.225E-06 0.223E-12 0.283E-03 0.167E-03 -.819E-11 0.772E-05 0.939E-05 0.468E-14 -.763E-16 -.920E-30 -.185E-21 -.235E-06 0.225E-06 0.192E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.405E-10 -.256E-11 0.269E-15 0.804E-15 -.393E-15 -.520E-16 -.139E-16 -.291E-21 0.766E-07 0.592E-10 0.415E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07502 1.00084 0.000000 0.000000 0.000000 1.79702 1.03751 3.00252 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524846 eV energy without entropy= -2.505553 energy(sigma->0) = -2.515199 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1060368E-04-0.106E-04 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.8778844E-01-0.878E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.45: real time 0.45 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.53: real time 0.14 LOOP+: cpu time 20.19: real time 6.10 ----------------------------------------- Iteration 10( 1) --------------------------------------- POTLOK: cpu time 0.67: real time 0.38 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.10: real time 0.80 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.37: real time 0.12 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4.18: real time 1.34 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.7144473E-05 (-0.4022653E-06) number of electron 20.0000156 magnetization 0.2499246 augmentation part 7.2360893 magnetization -0.0604634 Broyden mixing: rms(total) = 0.33976E-03 rms(broyden)= 0.33769E-03 rms(prec ) = 0.49959E-03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78704338 Ewald energy TEWEN = -1457.00020490 -1/2 Hartree DENC = -1223.04932338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13968987 PAW double counting = 2233.65975776 -2430.45543403 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.25687412 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484173 eV energy without entropy = -2.50554912 energy(sigma->0) = -2.51519542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- POTLOK: cpu time 0.30: real time 0.30 SETDIJ: cpu time 0.02: real time 0.02 EDDAV: cpu time 3.04: real time 0.79 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.36: real time 1.12 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.3046189E-06 (-0.1516530E-06) number of electron 20.0000156 magnetization 0.2499246 augmentation part 7.2360893 magnetization -0.0604634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78704338 Ewald energy TEWEN = -1457.00020490 -1/2 Hartree DENC = -1223.03969594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13919537 PAW double counting = 2233.67846119 -2430.47489207 entropy T*S EENTRO = -0.01929261 eigenvalues EBANDS = -777.26525214 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484142 eV energy without entropy = -2.50554881 energy(sigma->0) = -2.51519512 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4655 2 -47.4655 E-fermi : 1.8193 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4543 1.00000 2 -73.4383 1.00000 3 -40.2482 1.00000 4 -40.2321 1.00000 5 -40.2321 1.00000 6 -40.2044 1.00000 7 -40.2044 1.00000 8 -40.1835 1.00000 9 -4.5812 1.00000 10 3.8327 0.00000 11 4.9514 0.00000 12 9.1677 0.00000 13 9.1677 0.00000 14 9.7819 0.00000 15 9.7819 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4423 1.00000 2 -73.4409 1.00000 3 -40.2381 1.00000 4 -40.2329 1.00000 5 -40.2261 1.00000 6 -40.2136 1.00000 7 -40.2041 1.00000 8 -40.1999 1.00000 9 -0.9196 1.00000 10 -0.6105 1.00000 11 6.0962 0.00000 12 6.5293 0.00000 13 6.9753 0.00000 14 7.4715 0.00000 15 9.0313 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4448 1.00000 2 -73.4448 1.00000 3 -40.2177 1.00000 4 -40.2177 1.00000 5 -40.2177 1.00000 6 -40.2177 1.00000 7 -40.2167 1.00000 8 -40.2167 1.00000 9 -2.2545 1.00000 10 -2.2545 1.00000 11 10.9269 0.00000 12 10.9269 0.00000 13 10.9269 0.00000 14 10.9269 0.00000 15 12.1500 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4420 1.00000 2 -73.4420 1.00000 3 -40.2479 1.00000 4 -40.2479 1.00000 5 -40.2191 1.00000 6 -40.2191 1.00000 7 -40.1915 1.00000 8 -40.1915 1.00000 9 1.1280 1.00000 10 1.1280 1.00000 11 1.8498 0.33329 12 1.8498 0.33328 13 8.0864 0.00000 14 8.0864 0.00000 15 9.6215 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4416 1.00000 2 -73.4257 1.00000 3 -40.2365 1.00000 4 -40.2175 1.00000 5 -40.2175 1.00000 6 -40.1899 1.00000 7 -40.1899 1.00000 8 -40.1723 1.00000 9 -4.3986 1.00000 10 4.0283 0.00000 11 5.0753 0.00000 12 9.2830 0.00000 13 9.2831 0.00000 14 10.0356 0.00000 15 10.0356 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4298 1.00000 2 -73.4284 1.00000 3 -40.2234 1.00000 4 -40.2182 1.00000 5 -40.2146 1.00000 6 -40.1990 1.00000 7 -40.1928 1.00000 8 -40.1854 1.00000 9 -0.8144 1.00000 10 -0.3597 1.00000 11 6.2778 0.00000 12 6.6716 0.00000 13 7.1135 0.00000 14 7.7140 0.00000 15 9.2895 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4322 1.00000 2 -73.4322 1.00000 3 -40.2053 1.00000 4 -40.2053 1.00000 5 -40.2032 1.00000 6 -40.2032 1.00000 7 -40.2031 1.00000 8 -40.2031 1.00000 9 -2.0729 1.00000 10 -2.0729 1.00000 11 11.0487 0.00000 12 11.0487 0.00000 13 11.0488 0.00000 14 11.0488 0.00000 15 12.4020 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4294 1.00000 2 -73.4294 1.00000 3 -40.2346 1.00000 4 -40.2346 1.00000 5 -40.2045 1.00000 6 -40.2045 1.00000 7 -40.1788 1.00000 8 -40.1788 1.00000 9 1.2473 1.00000 10 1.2473 1.00000 11 2.0943 0.00005 12 2.0943 0.00005 13 8.2663 0.00000 14 8.2663 0.00000 15 9.8271 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -79.782 21.235 0.000 0.000 0.000 0.000 0.000 0.000 21.235 -24.511 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 0.000 0.000 0.000 -54.209 0.000 0.000 10.211 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 10.214 0.000 0.000 6.916 0.000 0.000 0.000 0.000 0.000 10.211 0.000 0.000 6.918 0.000 0.000 0.000 0.000 0.000 10.214 0.000 0.000 6.916 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.21: real time 0.11 FORLOC: cpu time 0.00: real time 0.01 FORNL : cpu time 1.77: real time 0.45 STRESS: cpu time 4.97: real time 1.30 FORHAR: cpu time 0.03: real time 0.03 MIXING: cpu time 0.01: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.78704 64.78704 64.78704 Ewald -521.33058 -521.33053 -414.34004 -0.00002 0.00000 0.00000 Hartree 382.62852 382.62854 457.77748 -0.00001 0.00000 0.00000 E(xc) -138.36660 -138.36670 -138.30777 -0.00008 0.00000 0.00000 Local 75.39098 75.39097 -106.25698 0.00006 0.00000 0.00000 n-local -337.45689 -341.23648 -340.14766 3.27319 0.00000 0.00000 augment 40.83334 40.83317 40.97248 -0.00017 -0.00001 -0.00001 Kinetic 439.63469 431.15099 435.37622 7.34692 0.00000 -0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01125 -0.01125 -0.13923 0.00000 0.00000 0.00000 in kB -0.40243 -0.40243 -4.98110 0.00000 0.00000 0.00000 external pressure = -1.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593971725 0.000000000 0.000000000 0.278243703 0.160644077 0.000000000 -1.796985862 3.112470814 0.000000000 0.000000000 0.321288153 0.000000000 0.000000000 0.000000000 4.003341304 0.000000000 0.000000000 0.249791343 length of vectors 3.593971725 3.593971725 4.003341304 0.321288153 0.321288153 0.249791343 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.561E-11 -.772E-05 -.939E-05 -.311E-14 -.104E-16 -.208E-16 -.424E-21 0.343E-07 -.143E-07 0.218E-12 0.283E-03 0.167E-03 -.819E-11 0.772E-05 0.939E-05 0.267E-14 0.104E-16 0.208E-16 -.635E-21 -.439E-07 0.143E-07 0.229E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.403E-10 -.257E-11 -.187E-14 0.189E-14 -.449E-15 0.740E-29 -.222E-28 -.106E-20 -.959E-08 0.238E-11 0.447E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00084 0.000000 0.000000 0.000000 1.79699 1.03749 3.00251 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505549 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.4236517E-05 0.424E-05 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1945095E-01-0.195E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.43: real time 0.44 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 15.68: real time 5.01 ----------------------------------------- Iteration 11( 1) --------------------------------------- POTLOK: cpu time 0.60: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.08: real time 0.80 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 4.20: real time 1.29 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.5549291E-06 (-0.8912365E-07) number of electron 20.0000156 magnetization 0.2499248 augmentation part 7.2358215 magnetization -0.0604690 Broyden mixing: rms(total) = 0.86494E-04 rms(broyden)= 0.83677E-04 rms(prec ) = 0.11525E-03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78729042 Ewald energy TEWEN = -1457.00215937 -1/2 Hartree DENC = -1223.03875503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13922597 PAW double counting = 2233.70858587 -2430.50524415 entropy T*S EENTRO = -0.01929259 eigenvalues EBANDS = -777.26428860 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484117 eV energy without entropy = -2.50554858 energy(sigma->0) = -2.51519487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- POTLOK: cpu time 0.42: real time 0.42 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.06: real time 0.80 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.54: real time 1.27 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.2129418E-06 (-0.3900430E-07) number of electron 20.0000156 magnetization 0.2499248 augmentation part 7.2358215 magnetization -0.0604690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78729042 Ewald energy TEWEN = -1457.00215937 -1/2 Hartree DENC = -1223.03819806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13917190 PAW double counting = 2233.72979462 -2430.52516276 entropy T*S EENTRO = -0.01929261 eigenvalues EBANDS = -777.26608142 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484096 eV energy without entropy = -2.50554835 energy(sigma->0) = -2.51519465 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4657 2 -47.4657 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4544 1.00000 2 -73.4385 1.00000 3 -40.2482 1.00000 4 -40.2321 1.00000 5 -40.2321 1.00000 6 -40.2044 1.00000 7 -40.2043 1.00000 8 -40.1836 1.00000 9 -4.5813 1.00000 10 3.8327 0.00000 11 4.9513 0.00000 12 9.1678 0.00000 13 9.1678 0.00000 14 9.7819 0.00000 15 9.7820 0.00000 k-point 2 : 0.5000 0.0000 0.0000 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-138.30780 -0.00009 0.00000 0.00000 Local 75.39330 75.39330 -106.25579 0.00006 0.00000 0.00000 n-local -337.47648 -341.25628 -340.16669 3.27333 0.00000 0.00000 augment 40.83216 40.83197 40.97054 -0.00015 0.00000 -0.00001 Kinetic 439.65160 431.16808 435.39351 7.34677 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01090 -0.01090 -0.13901 0.00000 0.00000 0.00000 in kB -0.38986 -0.38986 -4.97336 0.00000 0.00000 0.00000 external pressure = -1.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593965434 0.000000000 0.000000000 0.278244190 0.160644358 0.000000000 -1.796982717 3.112465366 0.000000000 0.000000000 0.321288716 0.000000000 0.000000000 0.000000000 4.003340052 0.000000000 0.000000000 0.249791421 length of vectors 3.593965434 3.593965434 4.003340052 0.321288716 0.321288716 0.249791421 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.562E-11 -.772E-05 -.939E-05 -.568E-14 -.208E-16 -.694E-17 0.106E-21 -.152E-07 0.159E-07 0.268E-12 0.283E-03 0.167E-03 -.815E-11 0.772E-05 0.939E-05 0.524E-14 -.208E-16 -.694E-17 -.106E-21 0.310E-08 -.159E-07 0.191E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.400E-10 -.252E-11 0.649E-15 -.317E-14 -.449E-15 -.416E-16 -.139E-16 0.000E+00 -.121E-07 -.539E-11 0.459E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00084 0.000000 0.000000 0.000000 1.79698 1.03749 3.00251 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.4632520E-06 0.463E-06 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1954470E-02-0.195E-02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.43: real time 0.43 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.01 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 16.47: real time 5.48 ----------------------------------------- Iteration 12( 1) --------------------------------------- POTLOK: cpu time 0.44: real time 0.41 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.07: real time 0.79 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 4.03: real time 1.36 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.3476175E-06 (-0.1859453E-07) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2356994 magnetization -0.0604699 Broyden mixing: rms(total) = 0.90123E-04 rms(broyden)= 0.89668E-04 rms(prec ) = 0.11710E-03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78736316 Ewald energy TEWEN = -1457.00273486 -1/2 Hartree DENC = -1223.03930083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13924613 PAW double counting = 2233.73869617 -2430.53355171 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26506258 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484082 eV energy without entropy = -2.50554822 energy(sigma->0) = -2.51519452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- POTLOK: cpu time 0.53: real time 0.40 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.08: real time 0.79 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.67: real time 1.24 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.3958758E-07 (-0.9512954E-08) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2356994 magnetization -0.0604699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78736316 Ewald energy TEWEN = -1457.00273486 -1/2 Hartree DENC = -1223.04057900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13928322 PAW double counting = 2233.75707727 -2430.55056258 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26519177 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484086 eV energy without entropy = -2.50554826 energy(sigma->0) = -2.51519456 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4656 2 -47.4656 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4544 1.00000 2 -73.4384 1.00000 3 -40.2481 1.00000 4 -40.2320 1.00000 5 -40.2320 1.00000 6 -40.2043 1.00000 7 -40.2043 1.00000 8 -40.1835 1.00000 9 -4.5814 1.00000 10 3.8327 0.00000 11 4.9513 0.00000 12 9.1678 0.00000 13 9.1678 0.00000 14 9.7819 0.00000 15 9.7820 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4425 1.00000 2 -73.4411 1.00000 3 -40.2380 1.00000 4 -40.2328 1.00000 5 -40.2260 1.00000 6 -40.2135 1.00000 7 -40.2041 1.00000 8 -40.1998 1.00000 9 -0.9197 1.00000 10 -0.6106 1.00000 11 6.0963 0.00000 12 6.5293 0.00000 13 6.9753 0.00000 14 7.4715 0.00000 15 9.0313 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4450 1.00000 2 -73.4450 1.00000 3 -40.2176 1.00000 4 -40.2176 1.00000 5 -40.2176 1.00000 6 -40.2176 1.00000 7 -40.2167 1.00000 8 -40.2167 1.00000 9 -2.2546 1.00000 10 -2.2546 1.00000 11 10.9269 0.00000 12 10.9269 0.00000 13 10.9270 0.00000 14 10.9270 0.00000 15 12.1501 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4422 1.00000 2 -73.4422 1.00000 3 -40.2479 1.00000 4 -40.2479 1.00000 5 -40.2190 1.00000 6 -40.2190 1.00000 7 -40.1915 1.00000 8 -40.1915 1.00000 9 1.1280 1.00000 10 1.1280 1.00000 11 1.8497 0.33329 12 1.8497 0.33328 13 8.0864 0.00000 14 8.0864 0.00000 15 9.6215 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4418 1.00000 2 -73.4259 1.00000 3 -40.2365 1.00000 4 -40.2174 1.00000 5 -40.2174 1.00000 6 -40.1898 1.00000 7 -40.1898 1.00000 8 -40.1723 1.00000 9 -4.3987 1.00000 10 4.0283 0.00000 11 5.0752 0.00000 12 9.2831 0.00000 13 9.2832 0.00000 14 10.0357 0.00000 15 10.0357 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4299 1.00000 2 -73.4285 1.00000 3 -40.2233 1.00000 4 -40.2181 1.00000 5 -40.2146 1.00000 6 -40.1989 1.00000 7 -40.1928 1.00000 8 -40.1853 1.00000 9 -0.8146 1.00000 10 -0.3597 1.00000 11 6.2779 0.00000 12 6.6716 0.00000 13 7.1136 0.00000 14 7.7140 0.00000 15 9.2895 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4324 1.00000 2 -73.4324 1.00000 3 -40.2053 1.00000 4 -40.2053 1.00000 5 -40.2031 1.00000 6 -40.2031 1.00000 7 -40.2030 1.00000 8 -40.2030 1.00000 9 -2.0730 1.00000 10 -2.0730 1.00000 11 11.0488 0.00000 12 11.0488 0.00000 13 11.0488 0.00000 14 11.0488 0.00000 15 12.4021 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4296 1.00000 2 -73.4296 1.00000 3 -40.2345 1.00000 4 -40.2345 1.00000 5 -40.2044 1.00000 6 -40.2044 1.00000 7 -40.1788 1.00000 8 -40.1788 1.00000 9 1.2473 1.00000 10 1.2473 1.00000 11 2.0943 0.00005 12 2.0943 0.00005 13 8.2664 0.00000 14 8.2664 0.00000 15 9.8271 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -79.782 21.235 0.000 0.000 0.000 0.000 0.000 0.000 21.235 -24.511 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 0.000 0.000 0.000 -54.209 0.000 0.000 10.211 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 10.214 0.000 0.000 6.916 0.000 0.000 0.000 0.000 0.000 10.211 0.000 0.000 6.918 0.000 0.000 0.000 0.000 0.000 10.214 0.000 0.000 6.916 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -79.797 21.259 0.000 0.000 0.000 0.000 0.000 0.000 21.259 -24.531 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.200 0.000 0.000 10.214 0.000 0.000 0.000 0.000 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in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.78736 64.78736 64.78736 Ewald -521.33145 -521.33141 -414.34083 -0.00002 0.00000 0.00000 Hartree 382.63163 382.63164 457.78162 -0.00001 0.00000 0.00000 E(xc) -138.36661 -138.36671 -138.30794 -0.00009 0.00000 0.00000 Local 75.39408 75.39407 -106.25524 0.00006 0.00000 0.00000 n-local -337.48357 -341.26341 -340.17364 3.27336 0.00000 0.00000 augment 40.83112 40.83095 40.96930 -0.00015 -0.00001 0.00000 Kinetic 439.65855 431.17503 435.40060 7.34676 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01068 -0.01068 -0.13877 0.00000 0.00000 0.00000 in kB -0.38211 -0.38211 -4.96502 0.00000 0.00000 0.00000 external pressure = -1.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593963582 0.000000000 0.000000000 0.278244333 0.160644441 0.000000000 -1.796981791 3.112463762 0.000000000 0.000000000 0.321288881 0.000000000 0.000000000 0.000000000 4.003339683 0.000000000 0.000000000 0.249791444 length of vectors 3.593963582 3.593963582 4.003339683 0.321288881 0.321288881 0.249791444 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.557E-11 -.772E-05 -.939E-05 -.988E-14 0.104E-16 -.754E-29 0.000E+00 -.252E-07 0.205E-07 0.273E-12 0.283E-03 0.167E-03 -.813E-11 0.772E-05 0.939E-05 0.946E-14 -.416E-16 -.696E-29 0.000E+00 0.151E-07 -.205E-07 0.161E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.403E-10 -.256E-11 0.911E-15 0.864E-15 -.421E-15 -.312E-16 -.145E-28 0.000E+00 -.101E-07 -.675E-11 0.434E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.9508813E-07 0.951E-07 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.5754947E-03-0.575E-03 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.53: real time 0.32 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 16.13: real time 5.03 ----------------------------------------- Iteration 13( 1) --------------------------------------- POTLOK: cpu time 0.86: real time 0.34 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.10: real time 0.79 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.12: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 4.12: real time 1.29 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.2491206E-06 (-0.6333074E-08) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2356220 magnetization -0.0604681 Broyden mixing: rms(total) = 0.19541E-04 rms(broyden)= 0.18742E-04 rms(prec ) = 0.25245E-04 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78738486 Ewald energy TEWEN = -1457.00290649 -1/2 Hartree DENC = -1223.04445488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13942908 PAW double counting = 2233.79125402 -2430.58211504 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26393633 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484107 eV energy without entropy = -2.50554847 energy(sigma->0) = -2.51519477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.07: real time 0.79 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.53: real time 1.26 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.4896037E-07 (-0.2610285E-08) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2356220 magnetization -0.0604681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78738486 Ewald energy TEWEN = -1457.00290649 -1/2 Hartree DENC = -1223.04479711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13943999 PAW double counting = 2233.79412918 -2430.58457080 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26402436 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484102 eV energy without entropy = -2.50554843 energy(sigma->0) = -2.51519472 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4656 2 -47.4656 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4544 1.00000 2 -73.4384 1.00000 3 -40.2481 1.00000 4 -40.2319 1.00000 5 -40.2319 1.00000 6 -40.2042 1.00000 7 -40.2042 1.00000 8 -40.1834 1.00000 9 -4.5814 1.00000 10 3.8327 0.00000 11 4.9513 0.00000 12 9.1678 0.00000 13 9.1678 0.00000 14 9.7819 0.00000 15 9.7820 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4424 1.00000 2 -73.4411 1.00000 3 -40.2379 1.00000 4 -40.2327 1.00000 5 -40.2260 1.00000 6 -40.2134 1.00000 7 -40.2040 1.00000 8 -40.1997 1.00000 9 -0.9197 1.00000 10 -0.6106 1.00000 11 6.0963 0.00000 12 6.5293 0.00000 13 6.9754 0.00000 14 7.4715 0.00000 15 9.0313 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4450 1.00000 2 -73.4450 1.00000 3 -40.2175 1.00000 4 -40.2175 1.00000 5 -40.2175 1.00000 6 -40.2175 1.00000 7 -40.2166 1.00000 8 -40.2166 1.00000 9 -2.2546 1.00000 10 -2.2546 1.00000 11 10.9270 0.00000 12 10.9270 0.00000 13 10.9270 0.00000 14 10.9270 0.00000 15 12.1501 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4421 1.00000 2 -73.4421 1.00000 3 -40.2478 1.00000 4 -40.2478 1.00000 5 -40.2189 1.00000 6 -40.2189 1.00000 7 -40.1914 1.00000 8 -40.1914 1.00000 9 1.1280 1.00000 10 1.1280 1.00000 11 1.8496 0.33329 12 1.8496 0.33328 13 8.0864 0.00000 14 8.0864 0.00000 15 9.6215 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4417 1.00000 2 -73.4258 1.00000 3 -40.2364 1.00000 4 -40.2173 1.00000 5 -40.2173 1.00000 6 -40.1897 1.00000 7 -40.1897 1.00000 8 -40.1722 1.00000 9 -4.3988 1.00000 10 4.0283 0.00000 11 5.0752 0.00000 12 9.2831 0.00000 13 9.2832 0.00000 14 10.0357 0.00000 15 10.0357 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4299 1.00000 2 -73.4285 1.00000 3 -40.2232 1.00000 4 -40.2180 1.00000 5 -40.2145 1.00000 6 -40.1988 1.00000 7 -40.1927 1.00000 8 -40.1852 1.00000 9 -0.8146 1.00000 10 -0.3597 1.00000 11 6.2779 0.00000 12 6.6716 0.00000 13 7.1136 0.00000 14 7.7140 0.00000 15 9.2895 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4323 1.00000 2 -73.4323 1.00000 3 -40.2052 1.00000 4 -40.2052 1.00000 5 -40.2030 1.00000 6 -40.2030 1.00000 7 -40.2029 1.00000 8 -40.2029 1.00000 9 -2.0731 1.00000 10 -2.0731 1.00000 11 11.0488 0.00000 12 11.0488 0.00000 13 11.0489 0.00000 14 11.0489 0.00000 15 12.4021 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.4296 1.00000 2 -73.4296 1.00000 3 -40.2345 1.00000 4 -40.2345 1.00000 5 -40.2043 1.00000 6 -40.2043 1.00000 7 -40.1787 1.00000 8 -40.1787 1.00000 9 1.2473 1.00000 10 1.2473 1.00000 11 2.0942 0.00005 12 2.0942 0.00005 13 8.2664 0.00000 14 8.2664 0.00000 15 9.8271 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -79.783 21.236 0.000 0.000 0.000 0.000 0.000 0.000 21.236 -24.512 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 0.000 0.000 0.000 -54.209 0.000 0.000 10.211 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 10.214 0.000 0.000 6.917 0.000 0.000 0.000 0.000 0.000 10.211 0.000 0.000 6.918 0.000 0.000 0.000 0.000 0.000 10.214 0.000 0.000 6.917 0.000 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0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.19: real time 0.16 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 1.75: real time 0.46 STRESS: cpu time 5.12: real time 1.31 FORHAR: cpu time 0.12: real time 0.03 MIXING: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.78738 64.78738 64.78738 Ewald -521.33151 -521.33147 -414.34088 -0.00002 0.00000 0.00000 Hartree 382.63204 382.63205 457.78224 -0.00001 0.00000 0.00000 E(xc) -138.36679 -138.36689 -138.30815 -0.00009 0.00000 0.00000 Local 75.39447 75.39446 -106.25516 0.00006 0.00000 0.00000 n-local -337.48628 -341.26617 -340.17650 3.27341 0.00000 0.00000 augment 40.83006 40.82987 40.96800 -0.00015 0.00001 0.00000 Kinetic 439.66231 431.17884 435.40437 7.34671 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01011 -0.01011 -0.13869 0.00000 0.00000 0.00000 in kB -0.36188 -0.36188 -4.96211 0.00000 0.00000 0.00000 external pressure = -1.90 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593963030 0.000000000 0.000000000 0.278244376 0.160644465 0.000000000 -1.796981515 3.112463284 0.000000000 0.000000000 0.321288931 0.000000000 0.000000000 0.000000000 4.003339574 0.000000000 0.000000000 0.249791451 length of vectors 3.593963030 3.593963030 4.003339574 0.321288931 0.321288931 0.249791451 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.557E-11 -.772E-05 -.939E-05 -.642E-14 -.382E-16 0.139E-16 0.000E+00 -.331E-08 0.347E-08 0.268E-12 0.283E-03 0.167E-03 -.824E-11 0.772E-05 0.939E-05 0.620E-14 -.208E-16 -.139E-16 0.000E+00 0.737E-09 -.347E-08 0.204E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.400E-10 -.267E-11 -.200E-15 0.194E-14 -.224E-15 -.590E-16 -.753E-29 0.000E+00 -.258E-08 -.150E-11 0.472E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1605727E-06-0.161E-06 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1716263E-03-0.172E-03 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.46: real time 0.46 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.53: real time 0.14 LOOP+: cpu time 15.95: real time 5.22 ----------------------------------------- Iteration 14( 1) --------------------------------------- POTLOK: cpu time 0.79: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.06: real time 0.80 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 4.37: real time 1.29 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.1228332E-06 (-0.1159849E-08) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355973 magnetization -0.0604710 Broyden mixing: rms(total) = 0.32893E-04 rms(broyden)= 0.32834E-04 rms(prec ) = 0.44349E-04 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739134 Ewald energy TEWEN = -1457.00295781 -1/2 Hartree DENC = -1223.04454894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13943508 PAW double counting = 2233.79256351 -2430.58317534 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26405251 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484095 eV energy without entropy = -2.50554835 energy(sigma->0) = -2.51519465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- POTLOK: cpu time 0.51: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.08: real time 0.80 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.64: real time 1.18 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.2836941E-07 (-0.4980782E-09) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355973 magnetization -0.0604710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739134 Ewald energy TEWEN = -1457.00295781 -1/2 Hartree DENC = -1223.04531218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13946437 PAW double counting = 2233.79694841 -2430.58707546 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26380336 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484098 eV energy without entropy = -2.50554838 energy(sigma->0) = -2.51519468 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4656 2 -47.4656 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4544 1.00000 2 -73.4384 1.00000 3 -40.2481 1.00000 4 -40.2319 1.00000 5 -40.2319 1.00000 6 -40.2042 1.00000 7 -40.2042 1.00000 8 -40.1834 1.00000 9 -4.5814 1.00000 10 3.8327 0.00000 11 4.9513 0.00000 12 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0.00000 Hartree 382.63223 382.63224 457.78245 -0.00001 0.00000 0.00000 E(xc) -138.36681 -138.36691 -138.30817 -0.00009 0.00000 0.00000 Local 75.39459 75.39458 -106.25506 0.00006 0.00000 0.00000 n-local -337.48746 -341.26735 -340.17769 3.27341 0.00000 0.00000 augment 40.82985 40.82967 40.96779 -0.00016 0.00000 -0.00001 Kinetic 439.66359 431.18011 435.40566 7.34672 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.00995 -0.00995 -0.13853 0.00000 0.00000 0.00000 in kB -0.35616 -0.35616 -4.95639 0.00000 0.00000 0.00000 external pressure = -1.89 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593962865 0.000000000 0.000000000 0.278244389 0.160644473 0.000000000 -1.796981432 3.112463141 0.000000000 0.000000000 0.321288945 0.000000000 0.000000000 0.000000000 4.003339541 0.000000000 0.000000000 0.249791453 length of vectors 3.593962865 3.593962865 4.003339541 0.321288945 0.321288945 0.249791453 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.562E-11 -.772E-05 -.939E-05 -.594E-14 -.833E-16 -.208E-16 -.251E-21 -.765E-08 0.599E-08 0.242E-12 0.283E-03 0.167E-03 -.822E-11 0.772E-05 0.939E-05 0.552E-14 0.111E-15 0.347E-16 -.318E-21 0.503E-08 -.599E-08 0.248E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.402E-10 -.260E-11 0.183E-14 0.152E-14 -.421E-15 0.278E-16 0.139E-16 -.569E-21 -.261E-08 -.257E-11 0.491E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.4550338E-07 0.455E-07 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.5131602E-04-0.513E-04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.32: real time 0.32 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 16.32: real time 4.96 ----------------------------------------- Iteration 15( 1) --------------------------------------- POTLOK: cpu time 0.91: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.07: real time 0.80 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.17: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 4.19: real time 1.29 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.9270161E-07 (-0.2135543E-09) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355873 magnetization -0.0604715 Broyden mixing: rms(total) = 0.11232E-04 rms(broyden)= 0.11216E-04 rms(prec ) = 0.11728E-04 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739333 Ewald energy TEWEN = -1457.00297350 -1/2 Hartree DENC = -1223.04661433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13951408 PAW double counting = 2233.80395321 -2430.59332233 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26329521 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484104 eV energy without entropy = -2.50554845 energy(sigma->0) = -2.51519474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.09: real time 0.80 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.56: real time 1.27 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.5188667E-08 (-0.7864849E-10) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355873 magnetization -0.0604715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739333 Ewald energy TEWEN = -1457.00297350 -1/2 Hartree DENC = -1223.04669444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13951663 PAW double counting = 2233.80442735 -2430.59371405 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26330007 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484105 eV energy without entropy = -2.50554845 energy(sigma->0) = -2.51519475 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4656 2 -47.4656 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4543 1.00000 2 -73.4384 1.00000 3 -40.2480 1.00000 4 -40.2319 1.00000 5 -40.2319 1.00000 6 -40.2042 1.00000 7 -40.2041 1.00000 8 -40.1834 1.00000 9 -4.5814 1.00000 10 3.8327 0.00000 11 4.9513 0.00000 12 9.1678 0.00000 13 9.1678 0.00000 14 9.7819 0.00000 15 9.7820 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4424 1.00000 2 -73.4410 1.00000 3 -40.2379 1.00000 4 -40.2327 1.00000 5 -40.2259 1.00000 6 -40.2133 1.00000 7 -40.2040 1.00000 8 -40.1996 1.00000 9 -0.9197 1.00000 10 -0.6106 1.00000 11 6.0963 0.00000 12 6.5293 0.00000 13 6.9754 0.00000 14 7.4715 0.00000 15 9.0313 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.4449 1.00000 2 -73.4449 1.00000 3 -40.2175 1.00000 4 -40.2175 1.00000 5 -40.2175 1.00000 6 -40.2175 1.00000 7 -40.2166 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -79.783 21.236 0.000 0.000 0.000 0.000 0.000 0.000 21.236 -24.512 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 0.000 0.000 0.000 -54.209 0.000 0.000 10.211 0.000 0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.214 0.000 0.000 10.214 0.000 0.000 6.917 0.000 0.000 0.000 0.000 0.000 10.211 0.000 0.000 6.918 0.000 0.000 0.000 0.000 0.000 10.214 0.000 0.000 6.917 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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CHARGE: cpu time 0.20: real time 0.15 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 1.77: real time 0.45 STRESS: cpu time 5.12: real time 1.30 FORHAR: cpu time 0.11: real time 0.03 MIXING: cpu time 0.02: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.78739 64.78739 64.78739 Ewald -521.33154 -521.33149 -414.34090 -0.00002 0.00000 0.00000 Hartree 382.63225 382.63226 457.78245 -0.00001 0.00000 0.00000 E(xc) -138.36687 -138.36697 -138.30823 -0.00009 0.00000 0.00000 Local 75.39461 75.39460 -106.25501 0.00006 0.00000 0.00000 n-local -337.48739 -341.26727 -340.17761 3.27341 0.00000 0.00000 augment 40.82960 40.82941 40.96752 -0.00016 0.00000 -0.00001 Kinetic 439.66396 431.18048 435.40604 7.34672 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.00979 -0.00979 -0.13836 0.00000 0.00000 0.00000 in kB -0.35023 -0.35023 -4.95016 0.00000 0.00000 0.00000 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593962814 0.000000000 0.000000000 0.278244393 0.160644475 0.000000000 -1.796981407 3.112463097 0.000000000 0.000000000 0.321288950 0.000000000 0.000000000 0.000000000 4.003339531 0.000000000 0.000000000 0.249791453 length of vectors 3.593962814 3.593962814 4.003339531 0.321288950 0.321288950 0.249791453 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.561E-11 -.772E-05 -.939E-05 -.386E-14 -.451E-16 0.208E-16 -.314E-22 -.845E-09 0.779E-09 0.184E-12 0.283E-03 0.167E-03 -.818E-11 0.772E-05 0.939E-05 0.336E-14 0.104E-16 -.347E-16 -.265E-22 0.377E-09 -.780E-09 0.228E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.403E-10 -.257E-11 0.536E-14 -.694E-15 -.505E-15 -.347E-16 -.139E-16 -.579E-22 -.468E-09 -.964E-12 0.411E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.6952087E-07-0.695E-07 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1569728E-04-0.157E-04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.55: real time 0.41 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 16.18: real time 5.14 ----------------------------------------- Iteration 16( 1) --------------------------------------- POTLOK: cpu time 0.49: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.05: real time 0.79 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.40: real time 0.12 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4.00: real time 1.29 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.4379217E-09 (-0.3493016E-10) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355843 magnetization -0.0604711 Broyden mixing: rms(total) = 0.32691E-05 rms(broyden)= 0.32612E-05 rms(prec ) = 0.45760E-05 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739394 Ewald energy TEWEN = -1457.00297833 -1/2 Hartree DENC = -1223.04675843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13951916 PAW double counting = 2233.80472540 -2430.59397519 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26327130 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484104 eV energy without entropy = -2.50554844 energy(sigma->0) = -2.51519474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.06: real time 0.79 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.52: real time 1.26 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.2003617E-08 (-0.1771098E-10) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355843 magnetization -0.0604711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739394 Ewald energy TEWEN = -1457.00297833 -1/2 Hartree DENC = -1223.04684323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13952216 PAW double counting = 2233.80517541 -2430.59436752 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26324718 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484104 eV energy without entropy = -2.50554845 energy(sigma->0) = -2.51519474 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4656 2 -47.4656 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4543 1.00000 2 -73.4384 1.00000 3 -40.2480 1.00000 4 -40.2319 1.00000 5 -40.2319 1.00000 6 -40.2041 1.00000 7 -40.2041 1.00000 8 -40.1834 1.00000 9 -4.5814 1.00000 10 3.8327 0.00000 11 4.9513 0.00000 12 9.1678 0.00000 13 9.1679 0.00000 14 9.7819 0.00000 15 9.7820 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 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Local 75.39462 75.39461 -106.25501 0.00006 0.00000 0.00000 n-local -337.48751 -341.26739 -340.17774 3.27341 0.00000 0.00000 augment 40.82955 40.82936 40.96747 -0.00014 0.00000 -0.00001 Kinetic 439.66412 431.18063 435.40620 7.34673 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.00977 -0.00977 -0.13834 0.00000 0.00000 0.00000 in kB -0.34949 -0.34949 -4.94937 0.00000 0.00000 0.00000 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593962799 0.000000000 0.000000000 0.278244394 0.160644476 0.000000000 -1.796981399 3.112463084 0.000000000 0.000000000 0.321288951 0.000000000 0.000000000 0.000000000 4.003339528 0.000000000 0.000000000 0.249791454 length of vectors 3.593962799 3.593962799 4.003339528 0.321288951 0.321288951 0.249791454 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.560E-11 -.772E-05 -.939E-05 -.289E-14 0.382E-16 -.139E-16 0.314E-22 -.788E-09 0.649E-09 0.275E-12 0.283E-03 0.167E-03 -.820E-11 0.772E-05 0.939E-05 0.216E-14 -.139E-16 -.697E-30 0.463E-22 0.475E-09 -.650E-09 0.196E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.400E-10 -.259E-11 0.796E-15 0.503E-14 -.729E-15 0.243E-16 -.139E-16 0.778E-22 -.313E-09 -.100E-11 0.471E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.3622972E-08 0.362E-08 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.4827015E-05-0.483E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.40: real time 0.39 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 15.98: real time 5.06 ----------------------------------------- Iteration 17( 1) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.03: real time 0.04 EDDAV: cpu time 3.07: real time 0.79 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.11 MIXING: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 4.00: real time 1.38 eigenvalue-minimisations : 120 total energy-change (2. order) :-0.2027673E-07 (-0.7671011E-11) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355832 magnetization -0.0604714 Broyden mixing: rms(total) = 0.22699E-05 rms(broyden)= 0.22692E-05 rms(prec ) = 0.31041E-05 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739413 Ewald energy TEWEN = -1457.00297983 -1/2 Hartree DENC = -1223.04716930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13953385 PAW double counting = 2233.80683996 -2430.59584033 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26312326 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484106 eV energy without entropy = -2.50554846 energy(sigma->0) = -2.51519476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- POTLOK: cpu time 0.44: real time 0.41 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.07: real time 0.80 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.56: real time 1.26 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.5193215E-08 (-0.3055421E-11) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355832 magnetization -0.0604714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739413 Ewald energy TEWEN = -1457.00297983 -1/2 Hartree DENC = -1223.04711179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13953163 PAW double counting = 2233.80653441 -2430.59556419 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26314913 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484106 eV energy without entropy = -2.50554846 energy(sigma->0) = -2.51519476 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4655 2 -47.4655 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. 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in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.78739 64.78739 64.78739 Ewald -521.33154 -521.33149 -414.34090 -0.00002 0.00000 0.00000 Hartree 382.63227 382.63229 457.78247 -0.00001 0.00000 0.00000 E(xc) -138.36689 -138.36699 -138.30825 -0.00009 0.00000 0.00000 Local 75.39462 75.39461 -106.25500 0.00006 0.00000 0.00000 n-local -337.48744 -341.26732 -340.17767 3.27341 0.00000 0.00000 augment 40.82950 40.82932 40.96745 -0.00015 0.00002 0.00001 Kinetic 439.66416 431.18066 435.40623 7.34673 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.00973 -0.00973 -0.13828 0.00000 0.00000 0.00000 in kB -0.34801 -0.34801 -4.94724 0.00000 0.00000 0.00000 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593962794 0.000000000 0.000000000 0.278244394 0.160644476 0.000000000 -1.796981397 3.112463080 0.000000000 0.000000000 0.321288952 0.000000000 0.000000000 0.000000000 4.003339527 0.000000000 0.000000000 0.249791454 length of vectors 3.593962794 3.593962794 4.003339527 0.321288952 0.321288952 0.249791454 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.562E-11 -.772E-05 -.939E-05 -.464E-14 -.173E-16 0.139E-16 0.000E+00 0.540E-09 -.386E-09 0.203E-12 0.283E-03 0.167E-03 -.819E-11 0.772E-05 0.939E-05 0.509E-14 0.139E-16 -.287E-30 0.000E+00 -.417E-09 0.385E-09 0.202E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.403E-10 -.257E-11 -.126E-15 -.457E-14 0.449E-15 -.347E-17 0.139E-16 0.000E+00 0.123E-09 -.544E-12 0.404E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1307990E-07-0.131E-07 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1496052E-05-0.150E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.32: real time 0.32 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 15.96: real time 5.11 ----------------------------------------- Iteration 18( 1) --------------------------------------- POTLOK: cpu time 0.59: real time 0.34 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.08: real time 0.80 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 4.16: real time 1.29 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.9000814E-08 (-0.6519188E-12) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355828 magnetization -0.0604713 Broyden mixing: rms(total) = 0.47847E-06 rms(broyden)= 0.47707E-06 rms(prec ) = 0.53864E-06 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739419 Ewald energy TEWEN = -1457.00298029 -1/2 Hartree DENC = -1223.04706587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13953001 PAW double counting = 2233.80628571 -2430.59534376 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26316475 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484105 eV energy without entropy = -2.50554846 energy(sigma->0) = -2.51519475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.06: real time 0.79 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 3.54: real time 1.27 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.1127773E-08 (-0.7823501E-12) number of electron 20.0000156 magnetization 0.2499247 augmentation part 7.2355828 magnetization -0.0604713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.78739419 Ewald energy TEWEN = -1457.00298029 -1/2 Hartree DENC = -1223.04705903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13952980 PAW double counting = 2233.80625608 -2430.59531818 entropy T*S EENTRO = -0.01929260 eigenvalues EBANDS = -777.26316733 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52484105 eV energy without entropy = -2.50554845 energy(sigma->0) = -2.51519475 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.4655 2 -47.4655 E-fermi : 1.8192 XC(G=0): -8.7884 alpha+bet : -7.3254 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.4543 1.00000 2 -73.4383 1.00000 3 -40.2480 1.00000 4 -40.2319 1.00000 5 -40.2319 1.00000 6 -40.2041 1.00000 7 -40.2041 1.00000 8 -40.1834 1.00000 9 -4.5814 1.00000 10 3.8327 0.00000 11 4.9513 0.00000 12 9.1678 0.00000 13 9.1679 0.00000 14 9.7819 0.00000 15 9.7820 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.4424 1.00000 2 -73.4410 1.00000 3 -40.2379 1.00000 4 -40.2327 1.00000 5 -40.2259 1.00000 6 -40.2133 1.00000 7 -40.2039 1.00000 8 -40.1996 1.00000 9 -0.9197 1.00000 10 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0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.45: real time 0.11 FORLOC: cpu time 0.02: real time 0.01 FORNL : cpu time 1.78: real time 0.45 STRESS: cpu time 5.16: real time 1.30 FORHAR: cpu time 0.11: real time 0.03 MIXING: cpu time 0.01: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.78739 64.78739 64.78739 Ewald -521.33154 -521.33149 -414.34090 -0.00002 0.00000 0.00000 Hartree 382.63228 382.63229 457.78248 -0.00001 0.00000 0.00000 E(xc) -138.36689 -138.36699 -138.30825 -0.00009 0.00000 0.00000 Local 75.39462 75.39462 -106.25500 0.00006 0.00000 0.00000 n-local -337.48749 -341.26737 -340.17772 3.27341 0.00000 0.00000 augment 40.82949 40.82931 40.96742 -0.00016 0.00000 0.00000 Kinetic 439.66418 431.18069 435.40626 7.34673 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.00975 -0.00975 -0.13832 0.00000 0.00000 0.00000 in kB -0.34876 -0.34876 -4.94862 0.00000 0.00000 0.00000 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.78 direct lattice vectors reciprocal lattice vectors 3.593962792 0.000000000 0.000000000 0.278244394 0.160644476 0.000000000 -1.796981396 3.112463078 0.000000000 0.000000000 0.321288952 0.000000000 0.000000000 0.000000000 4.003339526 0.000000000 0.000000000 0.249791454 length of vectors 3.593962792 3.593962792 4.003339526 0.321288952 0.321288952 0.249791454 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.765E-05 -.167E-03 0.561E-11 -.772E-05 -.939E-05 -.364E-14 -.520E-16 -.694E-17 0.165E-22 0.762E-10 -.536E-10 0.182E-12 0.283E-03 0.167E-03 -.820E-11 0.772E-05 0.939E-05 0.316E-14 0.111E-15 0.694E-17 0.165E-22 -.620E-10 0.529E-10 0.193E-12 ----------------------------------------------------------------------------------------------- 0.291E-03 0.402E-10 -.259E-11 -.679E-15 -.365E-14 -.477E-15 0.590E-16 -.524E-31 0.331E-22 0.142E-10 -.682E-12 0.375E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.07498 1.00083 0.000000 0.000000 0.000000 1.79698 1.03749 3.00250 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000291 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.524841 eV energy without entropy= -2.505548 energy(sigma->0) = -2.515195 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.4935373E-08 0.494E-08 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.4638459E-06-0.464E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.46: real time 0.46 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 16.40: real time 5.14 ----------------------------------------- Iteration 19( 1) --------------------------------------- POTLOK: cpu time 0.79: real time 0.35 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 6.62: real time 1.68 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.32: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 7.78: real time 2.20 eigenvalue-minimisations : 352 total energy-change (2. order) :-0.3119179E-01 (-0.9148359E-01) number of electron 20.0000126 magnetization 0.2499222 augmentation part 7.2798369 magnetization -0.0612053 Broyden mixing: rms(total) = 0.17883E+00 rms(broyden)= 0.17822E+00 rms(prec ) = 0.25908E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1227.65786525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.63639058 PAW double counting = 2233.80625480 -2430.59531794 entropy T*S EENTRO = -0.01929286 eigenvalues EBANDS = -767.86836254 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.55603284 eV energy without entropy = -2.53673998 energy(sigma->0) = -2.54638641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 4.90: real time 1.26 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.18: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 5.56: real time 1.85 eigenvalue-minimisations : 240 total energy-change (2. order) : 0.2708254E-01 (-0.4545183E-02) number of electron 20.0000126 magnetization 0.2499362 augmentation part 7.2902962 magnetization -0.0601270 Broyden mixing: rms(total) = 0.90464E-01 rms(broyden)= 0.90429E-01 rms(prec ) = 0.13002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 2.0201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1222.37374159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.35103897 PAW double counting = 2228.39453115 -2425.21161988 entropy T*S EENTRO = -0.01929215 eigenvalues EBANDS = -772.81202719 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52895030 eV energy without entropy = -2.50965815 energy(sigma->0) = -2.51930423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.94: real time 1.53 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.44: real time 0.11 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 6.86: real time 2.12 eigenvalue-minimisations : 310 total energy-change (2. order) : 0.5845877E-02 (-0.5366178E-02) number of electron 20.0000126 magnetization 0.2499280 augmentation part 7.2456555 magnetization -0.0620343 Broyden mixing: rms(total) = 0.30389E-01 rms(broyden)= 0.29676E-01 rms(prec ) = 0.41419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.8482 0.4541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1217.24285806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.08607735 PAW double counting = 2223.33926777 -2420.75561811 entropy T*S EENTRO = -0.01929291 eigenvalues EBANDS = -777.07284085 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52310442 eV energy without entropy = -2.50381152 energy(sigma->0) = -2.51345797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.00: real time 1.28 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.24: real time 0.11 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 5.71: real time 1.87 eigenvalue-minimisations : 247 total energy-change (2. order) : 0.1396789E-03 (-0.2368423E-03) number of electron 20.0000126 magnetization 0.2499259 augmentation part 7.2426694 magnetization -0.0617320 Broyden mixing: rms(total) = 0.19247E-01 rms(broyden)= 0.19187E-01 rms(prec ) = 0.26284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 1.8281 0.6476 0.6476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1217.94331193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.12445956 PAW double counting = 2225.39305627 -2422.73757963 entropy T*S EENTRO = -0.01929306 eigenvalues EBANDS = -776.48245633 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52296474 eV energy without entropy = -2.50367168 energy(sigma->0) = -2.51331821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 5) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.65: real time 1.45 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.13: real time 0.11 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 6.25: real time 2.04 eigenvalue-minimisations : 289 total energy-change (2. order) :-0.2721182E-03 (-0.1870949E-04) number of electron 20.0000126 magnetization 0.2499275 augmentation part 7.2411207 magnetization -0.0615205 Broyden mixing: rms(total) = 0.11204E-01 rms(broyden)= 0.11197E-01 rms(prec ) = 0.15162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.2957 1.4886 1.4886 0.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1218.39492358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.14393667 PAW double counting = 2228.93792191 -2426.08867037 entropy T*S EENTRO = -0.01929264 eigenvalues EBANDS = -776.24436923 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52323686 eV energy without entropy = -2.50394422 energy(sigma->0) = -2.51359054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 6) --------------------------------------- POTLOK: cpu time 0.43: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 5.59: real time 1.43 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.45: real time 0.11 MIXING: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 6.54: real time 2.02 eigenvalue-minimisations : 289 total energy-change (2. order) :-0.2030366E-03 (-0.2640507E-04) number of electron 20.0000125 magnetization 0.2499257 augmentation part 7.2375493 magnetization -0.0613364 Broyden mixing: rms(total) = 0.17274E-02 rms(broyden)= 0.16744E-02 rms(prec ) = 0.27239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.2556 1.5276 1.5276 0.6778 0.6778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1218.95011259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.16690358 PAW double counting = 2233.43908170 -2430.34672908 entropy T*S EENTRO = -0.01929253 eigenvalues EBANDS = -775.95545136 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52343990 eV energy without entropy = -2.50414737 energy(sigma->0) = -2.51379363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 7) --------------------------------------- POTLOK: cpu time 0.50: real time 0.33 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.28: real time 0.85 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.84: real time 1.22 eigenvalue-minimisations : 134 total energy-change (2. order) : 0.4067584E-05 (-0.4674186E-06) number of electron 20.0000125 magnetization 0.2499257 augmentation part 7.2375493 magnetization -0.0613364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1218.99096582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.16895220 PAW double counting = 2233.53788639 -2430.43894620 entropy T*S EENTRO = -0.01929265 eigenvalues EBANDS = -775.92323013 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52343583 eV energy without entropy = -2.50414318 energy(sigma->0) = -2.51378951 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.3900 2 -47.3900 E-fermi : 1.8770 XC(G=0): -8.8301 alpha+bet : -7.4127 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.3816 1.00000 2 -73.3653 1.00000 3 -40.1774 1.00000 4 -40.1585 1.00000 5 -40.1584 1.00000 6 -40.1298 1.00000 7 -40.1298 1.00000 8 -40.1100 1.00000 9 -4.5714 1.00000 10 3.8546 0.00000 11 4.9750 0.00000 12 9.3387 0.00000 13 9.3388 0.00000 14 9.9245 0.00000 15 9.9246 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.3702 1.00000 2 -73.3684 1.00000 3 -40.1648 1.00000 4 -40.1599 1.00000 5 -40.1543 1.00000 6 -40.1398 1.00000 7 -40.1316 1.00000 8 -40.1255 1.00000 9 -0.8622 1.00000 10 -0.5681 1.00000 11 6.2256 0.00000 12 6.6118 0.00000 13 7.0387 0.00000 14 7.5181 0.00000 15 9.0952 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0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.24: real time 0.15 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 1.77: real time 0.45 STRESS: cpu time 5.14: real time 1.31 FORHAR: cpu time 0.12: real time 0.03 MIXING: cpu time 0.02: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 65.55940 65.55940 65.55940 Ewald -523.43006 -523.43002 -416.22808 -0.00002 0.00000 0.00000 Hartree 381.39312 381.39313 456.28808 -0.00001 0.00000 0.00000 E(xc) -138.39436 -138.39456 -138.33614 -0.00017 0.00000 0.00000 Local 77.95002 77.95001 -103.54657 0.00006 0.00000 0.00000 n-local -337.10506 -340.94927 -339.96014 3.32908 0.00000 0.00000 augment 40.83587 40.83587 40.96280 0.00000 0.00000 0.00001 Kinetic 439.70682 431.12315 435.33906 7.43345 0.00000 -0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.30172 0.30172 0.07841 0.00000 0.00000 0.00000 in kB 10.92352 10.92352 2.83862 0.00000 0.00000 0.00000 external pressure = 8.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.25 direct lattice vectors reciprocal lattice vectors 3.574471327 0.000000000 0.000000000 0.279761651 0.161520465 0.000000000 -1.787235663 3.095582974 0.000000000 0.000000000 0.323040929 0.000000000 0.000000000 0.000000000 3.999461460 0.000000000 0.000000000 0.250033663 length of vectors 3.574471327 3.574471327 3.999461460 0.323040929 0.323040929 0.250033663 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.760E-05 -.166E-03 0.655E-11 -.768E-05 -.934E-05 -.582E-14 -.312E-16 0.833E-16 -.508E-20 -.158E-06 0.184E-06 0.374E-12 0.281E-03 0.166E-03 -.101E-10 0.768E-05 0.934E-05 0.582E-14 -.347E-17 -.694E-16 -.254E-20 0.510E-08 -.184E-06 0.490E-13 ----------------------------------------------------------------------------------------------- 0.289E-03 0.165E-10 -.352E-11 -.380E-15 -.129E-14 0.000E+00 -.347E-16 0.139E-16 -.762E-20 -.153E-06 -.726E-10 0.423E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.06372 0.99987 0.000000 0.000000 0.000000 1.78724 1.03186 2.99960 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000289 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.523436 eV energy without entropy= -2.504143 energy(sigma->0) = -2.513790 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.1405220E-02 0.141E-02 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.6084051E+01-0.608E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.56: real time 0.44 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.02: real time 0.02 FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.54: real time 0.14 LOOP+: cpu time 51.08: real time 15.93 ----------------------------------------- Iteration 20( 1) --------------------------------------- POTLOK: cpu time 0.48: real time 0.41 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.60: real time 0.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.28: real time 0.14 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 4.42: real time 1.53 eigenvalue-minimisations : 155 total energy-change (2. order) :-0.1613976E-05 (-0.4877692E-06) number of electron 20.0000125 magnetization 0.2499216 augmentation part 7.2373556 magnetization -0.0615532 Broyden mixing: rms(total) = 0.20643E-03 rms(broyden)= 0.20461E-03 rms(prec ) = 0.22604E-03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1219.06210516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.17168337 PAW double counting = 2233.91980489 -2430.79592778 entropy T*S EENTRO = -0.01929298 eigenvalues EBANDS = -775.87976423 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52344151 eV energy without entropy = -2.50414854 energy(sigma->0) = -2.51379502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- POTLOK: cpu time 0.42: real time 0.43 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 3.08: real time 0.79 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.54: real time 1.27 eigenvalue-minimisations : 120 total energy-change (2. order) : 0.8411530E-06 (-0.5201784E-07) number of electron 20.0000125 magnetization 0.2499216 augmentation part 7.2373556 magnetization -0.0615532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 65.55939525 Ewald energy TEWEN = -1463.08703118 -1/2 Hartree DENC = -1219.06096202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.17163170 PAW double counting = 2233.91115619 -2430.78883725 entropy T*S EENTRO = -0.01929279 eigenvalues EBANDS = -775.87929688 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.52344067 eV energy without entropy = -2.50414788 energy(sigma->0) = -2.51379428 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -47.3878 2 -47.3878 E-fermi : 1.8768 XC(G=0): -8.8299 alpha+bet : -7.4127 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.3795 1.00000 2 -73.3633 1.00000 3 -40.1743 1.00000 4 -40.1557 1.00000 5 -40.1557 1.00000 6 -40.1270 1.00000 7 -40.1270 1.00000 8 -40.1069 1.00000 9 -4.5716 1.00000 10 3.8547 0.00000 11 4.9752 0.00000 12 9.3390 0.00000 13 9.3390 0.00000 14 9.9247 0.00000 15 9.9247 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.3682 1.00000 2 -73.3664 1.00000 3 -40.1620 1.00000 4 -40.1571 1.00000 5 -40.1512 1.00000 6 -40.1371 1.00000 7 -40.1284 1.00000 8 -40.1227 1.00000 9 -0.8624 1.00000 10 -0.5680 1.00000 11 6.2259 0.00000 12 6.6121 0.00000 13 7.0389 0.00000 14 7.5181 0.00000 15 9.0955 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.3701 1.00000 2 -73.3701 1.00000 3 -40.1415 1.00000 4 -40.1415 1.00000 5 -40.1409 1.00000 6 -40.1409 1.00000 7 -40.1409 1.00000 8 -40.1409 1.00000 9 -2.2405 1.00000 10 -2.2405 1.00000 11 11.0775 0.00000 12 11.0775 0.00000 13 11.0775 0.00000 14 11.0775 0.00000 15 12.3174 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.3676 1.00000 2 -73.3676 1.00000 3 -40.1731 1.00000 4 -40.1731 1.00000 5 -40.1424 1.00000 6 -40.1424 1.00000 7 -40.1149 1.00000 8 -40.1149 1.00000 9 1.1769 1.00000 10 1.1769 1.00000 11 1.9073 0.33328 12 1.9073 0.33328 13 8.2139 0.00000 14 8.2139 0.00000 15 9.7509 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -73.3666 1.00000 2 -73.3505 1.00000 3 -40.1625 1.00000 4 -40.1409 1.00000 5 -40.1409 1.00000 6 -40.1124 1.00000 7 -40.1124 1.00000 8 -40.0956 1.00000 9 -4.3884 1.00000 10 4.0518 0.00000 11 5.0986 0.00000 12 9.4548 0.00000 13 9.4549 0.00000 14 10.1786 0.00000 15 10.1786 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -73.3554 1.00000 2 -73.3536 1.00000 3 -40.1472 1.00000 4 -40.1423 1.00000 5 -40.1396 1.00000 6 -40.1224 1.00000 7 -40.1169 1.00000 8 -40.1082 1.00000 9 -0.7569 1.00000 10 -0.3166 1.00000 11 6.4082 0.00000 12 6.7516 0.00000 13 7.1786 0.00000 14 7.7623 0.00000 15 9.3538 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -73.3572 1.00000 2 -73.3572 1.00000 3 -40.1300 1.00000 4 -40.1300 1.00000 5 -40.1262 1.00000 6 -40.1262 1.00000 7 -40.1262 1.00000 8 -40.1262 1.00000 9 -2.0584 1.00000 10 -2.0584 1.00000 11 11.2011 0.00000 12 11.2011 0.00000 13 11.2011 0.00000 14 11.2011 0.00000 15 12.5689 0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -73.3548 1.00000 2 -73.3548 1.00000 3 -40.1597 1.00000 4 -40.1597 1.00000 5 -40.1278 1.00000 6 -40.1278 1.00000 7 -40.1020 1.00000 8 -40.1020 1.00000 9 1.2978 1.00000 10 1.2978 1.00000 11 2.1515 0.00005 12 2.1515 0.00005 13 8.3947 0.00000 14 8.3947 0.00000 15 9.9552 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -79.774 21.265 0.000 0.000 0.000 0.000 0.000 0.000 21.265 -24.535 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.162 0.000 0.000 10.183 0.000 0.000 0.000 0.000 0.000 -54.157 0.000 0.000 10.180 0.000 0.000 0.000 0.000 0.000 -54.162 0.000 0.000 10.183 0.000 0.000 10.183 0.000 0.000 6.932 0.000 0.000 0.000 0.000 0.000 10.180 0.000 0.000 6.933 0.000 0.000 0.000 0.000 0.000 10.183 0.000 0.000 6.932 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -79.789 21.289 0.000 0.000 0.000 0.000 0.000 0.000 21.289 -24.554 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -54.147 0.000 0.000 10.182 0.000 0.000 0.000 0.000 0.000 -54.145 0.000 0.000 10.180 0.000 0.000 0.000 0.000 0.000 -54.147 0.000 0.000 10.182 0.000 0.000 10.182 0.000 0.000 6.939 0.000 0.000 0.000 0.000 0.000 10.180 0.000 0.000 6.940 0.000 0.000 0.000 0.000 0.000 10.182 0.000 0.000 6.939 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.22: real time 0.15 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 1.78: real time 0.46 STRESS: cpu time 5.14: real time 1.32 FORHAR: cpu time 0.12: real time 0.03 MIXING: cpu time 0.02: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 65.55940 65.55940 65.55940 Ewald -523.43006 -523.43002 -416.22808 -0.00002 0.00000 0.00000 Hartree 381.39050 381.39051 456.28016 -0.00001 0.00000 0.00000 E(xc) -138.39746 -138.39755 -138.33901 -0.00008 0.00000 0.00000 Local 77.94640 77.94639 -103.54257 0.00006 0.00000 0.00000 n-local -337.11697 -340.96111 -339.97146 3.32906 0.00000 0.00000 augment 40.82355 40.82337 40.95245 -0.00016 -0.00003 -0.00001 Kinetic 439.71296 431.12886 435.34522 7.43384 -0.00001 -0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.27407 0.27407 0.05611 0.00000 0.00000 0.00000 in kB 9.92256 9.92256 2.03144 0.00000 0.00000 0.00000 external pressure = 7.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 44.25 direct lattice vectors reciprocal lattice vectors 3.574471327 0.000000000 0.000000000 0.279761651 0.161520465 0.000000000 -1.787235663 3.095582974 0.000000000 0.000000000 0.323040929 0.000000000 0.000000000 0.000000000 3.999461460 0.000000000 0.000000000 0.250033663 length of vectors 3.574471327 3.574471327 3.999461460 0.323040929 0.323040929 0.250033663 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.760E-05 -.166E-03 0.655E-11 -.768E-05 -.934E-05 -.582E-14 -.659E-16 0.694E-17 0.212E-21 0.295E-07 -.151E-07 0.454E-12 0.281E-03 0.166E-03 -.101E-10 0.768E-05 0.934E-05 0.582E-14 0.659E-16 -.694E-17 -.635E-21 -.314E-07 0.151E-07 0.219E-13 ----------------------------------------------------------------------------------------------- 0.289E-03 0.167E-10 -.353E-11 -.380E-15 -.129E-14 0.000E+00 0.000E+00 0.000E+00 -.424E-21 -.195E-08 0.344E-11 0.476E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 2.06372 0.99987 0.000000 0.000000 0.000000 1.78724 1.03186 2.99960 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000289 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.523441 eV energy without entropy= -2.504148 energy(sigma->0) = -2.513794 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.4840406E-05-0.484E-05 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.0000000E+00 0.000E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.40: real time 0.32 --------------------------------------------------------------------------------------------------------