vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2015.02.23 18:57:52 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] = [ 9.51, 23.88] = [ 25.31,159.67] Ry Optimized for a Real-space Cutoff 1.05 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 9.507 8.730 0.19E-04 0.71E-04 0.18E-07 0 7 9.507 8.910 0.27E-04 0.10E-03 0.30E-07 1 7 9.507 2.513 0.13E-03 0.88E-05 0.46E-07 1 7 9.507 3.341 0.30E-03 0.15E-03 0.85E-07 2 6 9.507 3.683 0.24E-03 0.15E-03 0.43E-07 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 2.8979 (will be added to EATOM!!) POSCAR: Mg positions in direct lattice No initial velocities read in 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 0.000 0.000 0.000- LATTYP: Found a face centered cubic cell. ALAT = 4.0493998528 Lattice vectors: A1 = ( 0.0000000000, 2.0246999264, 2.0246999264) A2 = ( 2.0246999264, 0.0000000000, 2.0246999264) A3 = ( 2.0246999264, 2.0246999264, 0.0000000000) 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry O_h . Analysis of magnetic symmetry: Subroutine MAGSYM returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 1 'primitive' translations The magnetic configuration has the point symmetry O_h . KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 10 number of dos NEDOS = 301 number of ions NIONS = 1 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 5832 max r-space proj IRMAX = 1748 max aug-charges IRDMAX= 6668 dimension x,y,z NGX = 18 NGY = 18 NGZ = 18 dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40 support grid NGXF= 40 NGYF= 40 NGZF= 40 ions per type = 1 NGX,Y,Z is equivalent to a cutoff of 10.45, 10.45, 10.45 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.22, 23.22, 23.22 a.u. I would recommend the setting: dimension x,y,z NGX = 17 NGY = 17 NGZ = 17 SYSTEM = Untitled 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 = 350.0 eV 25.72 Ry 5.07 a.u. 4.37 4.37 4.37*2*pi/ulx,y,z ENINI = 350.0 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 = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.187E-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 = 10.0000 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.25E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 16.60 112.02 Fermi-wavevector in a.u.,A,eV,Ry = 1.382624 2.612781 26.009574 1.911650 Thomas-Fermi vector in A = 2.507298 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 : 350.00 volume of cell : 16.60 direct lattice vectors reciprocal lattice vectors 0.000000000 2.024699926 2.024699926 -0.246950174 0.246950174 0.246950174 2.024699926 0.000000000 2.024699926 0.246950174 -0.246950174 0.246950174 2.024699926 2.024699926 0.000000000 0.246950174 0.246950174 -0.246950174 length of vectors 2.863358096 2.863358096 2.863358096 0.427730249 0.427730249 0.427730249 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 259 maximum and minimum number of plane-waves per node : 259 259 maximum number of plane-waves: 259 maximum index in each direction: IXMAX= 4 IYMAX= 4 IZMAX= 4 IXMIN= -4 IYMIN= -4 IZMIN= -4 NGX is ok and might be reduce to 18 NGY is ok and might be reduce to 18 NGZ is ok and might be reduce to 18 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 37822. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 211. kBytes fftplans : 2244. kBytes grid : 5264. kBytes one-center: 16. kBytes wavefun : 87. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 9 (NGX = 40 NGY = 40 NGZ = 40) gives a total of 729 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 10.0000000 magnetization 1.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1601 Maximum index for augmentation-charges 6339 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.695 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.03: real time 0.01 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.16: real time 0.08 eigenvalue-minimisations : 40 total energy-change (2. order) : 0.3829709E+02 (-0.6061232E+03) number of electron 10.0000000 magnetization 1.0000000 augmentation part 10.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -569.41449644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.19466960 PAW double counting = 1189.64912170 -1278.59308607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -323.58530980 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = 38.29708624 eV energy without entropy = 38.29708624 energy(sigma->0) = 38.29708624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.03: real time 0.01 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.03: real time 0.01 eigenvalue-minimisations : 46 total energy-change (2. order) :-0.4840108E+02 (-0.4832597E+02) number of electron 10.0000000 magnetization 1.0000000 augmentation part 10.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -569.41449644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.19466960 PAW double counting = 1189.64912170 -1278.59308607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -371.98638757 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -10.10399153 eV energy without entropy = -10.10399153 energy(sigma->0) = -10.10399153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.03: real time 0.02 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.03: real time 0.02 eigenvalue-minimisations : 60 total energy-change (2. order) :-0.8536134E+00 (-0.8533678E+00) number of electron 10.0000000 magnetization 1.0000000 augmentation part 10.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -569.41449644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.19466960 PAW double counting = 1189.64912170 -1278.59308607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -372.84000093 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -10.95760488 eV energy without entropy = -10.95760488 energy(sigma->0) = -10.95760488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.03: real time 0.01 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.03: real time 0.02 eigenvalue-minimisations : 56 total energy-change (2. order) :-0.1346156E-02 (-0.1346125E-02) number of electron 10.0000000 magnetization 1.0000000 augmentation part 10.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -569.41449644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.19466960 PAW double counting = 1189.64912170 -1278.59308607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -372.84134708 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -10.95895104 eV energy without entropy = -10.95895104 energy(sigma->0) = -10.95895104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.03: real time 0.02 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.01: real time 0.01 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.04: real time 0.02 eigenvalue-minimisations : 58 total energy-change (2. order) :-0.8551532E-05 (-0.8551498E-05) number of electron 10.0000012 magnetization -0.4054167 augmentation part 3.4441175 magnetization -0.4048157 Broyden mixing: rms(total) = 0.10673E+01 rms(broyden)= 0.10599E+01 rms(prec ) = 0.12270E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -569.41449644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 66.19466960 PAW double counting = 1189.64912170 -1278.59308607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -372.84135563 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -10.95895959 eV energy without entropy = -10.95895959 energy(sigma->0) = -10.95895959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.02: real time 0.01 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.01: real time 0.01 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 0.17: real time 0.09 eigenvalue-minimisations : 42 total energy-change (2. order) :-0.1913443E+00 (-0.3007909E-01) number of electron 10.0000012 magnetization 0.0309632 augmentation part 3.4314652 magnetization 0.0262052 Broyden mixing: rms(total) = 0.48170E+00 rms(broyden)= 0.48130E+00 rms(prec ) = 0.56033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 0.6938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -562.40985843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.79135221 PAW double counting = 1182.23702582 -1271.20064738 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -379.61436340 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -11.15030393 eV energy without entropy = -11.15030393 energy(sigma->0) = -11.15030393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.03: real time 0.01 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.01: real time 0.01 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.17: real time 0.09 eigenvalue-minimisations : 44 total energy-change (2. order) :-0.8994604E-01 (-0.6085813E-02) number of electron 10.0000012 magnetization 0.0212483 augmentation part 3.4262401 magnetization 0.0225200 Broyden mixing: rms(total) = 0.11794E+00 rms(broyden)= 0.11793E+00 rms(prec ) = 0.21385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 1.5731 0.6868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -560.14081635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.68137492 PAW double counting = 1181.08055479 -1270.20191033 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -381.70564025 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -11.24024998 eV energy without entropy = -11.24024998 energy(sigma->0) = -11.24024998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.03: real time 0.02 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.01: real time 0.01 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.18: real time 0.09 eigenvalue-minimisations : 60 total energy-change (2. order) :-0.1391812E-01 (-0.2094418E-02) number of electron 10.0000012 magnetization -0.0100885 augmentation part 3.4190847 magnetization -0.0096958 Broyden mixing: rms(total) = 0.25971E-01 rms(broyden)= 0.25641E-01 rms(prec ) = 0.45987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 1.9553 0.7226 0.6837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -556.98641200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.58187979 PAW double counting = 1180.61324365 -1270.06087075 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -384.44819605 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -11.25416810 eV energy without entropy = -11.25416810 energy(sigma->0) = -11.25416810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.02: real time 0.01 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.01: real time 0.01 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.17: real time 0.08 eigenvalue-minimisations : 40 total energy-change (2. order) :-0.2104236E-02 (-0.1404677E-03) number of electron 10.0000012 magnetization -0.0006910 augmentation part 3.4176173 magnetization -0.0007920 Broyden mixing: rms(total) = 0.12207E-01 rms(broyden)= 0.12145E-01 rms(prec ) = 0.23334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 2.1981 1.4740 0.6902 0.6959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -556.82625585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.59157452 PAW double counting = 1181.92139509 -1271.49263486 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -384.49653848 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -11.25627233 eV energy without entropy = -11.25627233 energy(sigma->0) = -11.25627233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.03: real time 0.01 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.01: real time 0.01 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.17: real time 0.09 eigenvalue-minimisations : 44 total energy-change (2. order) :-0.4969051E-03 (-0.4008922E-04) number of electron 10.0000012 magnetization 0.0003514 augmentation part 3.4156841 magnetization 0.0008520 Broyden mixing: rms(total) = 0.29788E-02 rms(broyden)= 0.29007E-02 rms(prec ) = 0.44734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 2.3875 1.7528 0.7608 0.6834 0.6834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -556.79828424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.60874742 PAW double counting = 1183.64307208 -1273.31322043 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -384.44327133 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -11.25676924 eV energy without entropy = -11.25676924 energy(sigma->0) = -11.25676924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.03: real time 0.01 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.01: real time 0.01 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.17: real time 0.08 eigenvalue-minimisations : 44 total energy-change (2. order) :-0.7422794E-04 (-0.8486727E-05) number of electron 10.0000012 magnetization -0.0000545 augmentation part 3.4154990 magnetization -0.0001799 Broyden mixing: rms(total) = 0.13447E-02 rms(broyden)= 0.13305E-02 rms(prec ) = 0.21081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 2.3983 1.8824 0.8587 0.7094 0.7094 0.6312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -556.83528249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.61107855 PAW double counting = 1183.97125262 -1273.61552389 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -384.43455551 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -11.25684347 eV energy without entropy = -11.25684347 energy(sigma->0) = -11.25684347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.12: real time 0.06 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.02: real time 0.01 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.15: real time 0.07 eigenvalue-minimisations : 20 total energy-change (2. order) :-0.6054050E-05 (-0.3042187E-06) number of electron 10.0000012 magnetization -0.0000545 augmentation part 3.4154990 magnetization -0.0001799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 43.69369107 Ewald energy TEWEN = -815.19534310 -1/2 Hartree DENC = -556.85807408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.61234714 PAW double counting = 1184.26209006 -1273.87529550 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -384.44410440 atomic energy EATOM = 1725.54783928 --------------------------------------------------- free energy TOTEN = -11.25684952 eV energy without entropy = -11.25684952 energy(sigma->0) = -11.25684952 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -46.3581 E-fermi : -3.1415 XC(G=0): -9.8910 alpha+bet : -9.8808 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -71.9430 1.00000 2 -38.7999 1.00000 3 -38.7999 1.00000 4 -38.7999 1.00000 5 -3.8784 1.00000 6 18.7745 0.00000 7 18.7745 0.00000 8 18.7745 0.00000 9 21.5349 0.00000 10 22.5918 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -71.9436 1.00000 2 -38.8002 1.00000 3 -38.8002 1.00000 4 -38.8002 1.00000 5 -3.8789 1.00000 6 18.7744 0.00000 7 18.7744 0.00000 8 18.7744 0.00000 9 21.5340 0.00000 10 22.5918 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 -80.763 22.413 0.000 -0.000 0.000 -0.000 0.000 -0.000 22.413 -25.359 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -53.823 -0.000 -0.000 9.869 0.000 0.000 -0.000 -0.000 -0.000 -53.823 -0.000 0.000 9.869 0.000 0.000 0.000 -0.000 -0.000 -53.823 0.000 0.000 9.869 -0.000 0.000 9.869 0.000 0.000 7.020 -0.000 -0.000 0.000 -0.000 0.000 9.869 0.000 -0.000 7.020 -0.000 -0.000 0.000 0.000 0.000 9.869 -0.000 -0.000 7.020 -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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0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.01: real time 0.01 FORLOC: cpu time 0.00: real time 0.00 FORNL : cpu time 0.03: real time 0.02 STRESS: cpu time 0.07: real time 0.04 FORHAR: cpu time 0.01: real time 0.01 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 43.69369 43.69369 43.69369 Ewald -271.73179 -271.73179 -271.73179 -0.00000 0.00000 -0.00000 Hartree 185.61588 185.61588 185.61588 0.00000 0.00000 0.00000 E(xc) -69.69153 -69.69153 -69.69153 0.00003 0.00003 0.00003 Local 43.62302 43.62302 43.62302 -0.00001 -0.00001 -0.00001 n-local -201.68077 -201.68076 -201.68076 -0.00002 -0.00002 -0.00002 augment 19.12299 19.12299 19.12299 -0.00006 -0.00006 -0.00006 Kinetic 234.21536 234.21536 234.21537 0.00010 0.00009 0.00009 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.83314 -16.83314 -16.83314 0.00000 -0.00000 0.00000 in kB -1624.66459 -1624.66459 -1624.66459 0.00000 -0.00000 0.00000 external pressure = -1624.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 350.00 volume of cell : 16.60 direct lattice vectors reciprocal lattice vectors 0.000000000 2.024699926 2.024699926 -0.246950174 0.246950174 0.246950174 2.024699926 0.000000000 2.024699926 0.246950174 -0.246950174 0.246950174 2.024699926 2.024699926 0.000000000 0.246950174 0.246950174 -0.246950174 length of vectors 2.863358096 2.863358096 2.863358096 0.427730249 0.427730249 0.427730249 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.638E-16 -.386E-14 -.993E-15 -.386E-15 0.715E-15 -.589E-15 0.000E+00 0.000E+00 0.000E+00 -.880E-13 -.623E-13 -.801E-14 ----------------------------------------------------------------------------------------------- 0.638E-16 -.386E-14 -.993E-15 -.386E-15 0.715E-15 -.589E-15 0.000E+00 0.000E+00 0.000E+00 -.880E-13 -.623E-13 -.801E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -11.256850 eV energy without entropy= -11.256850 energy(sigma->0) = -11.256850 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.13: real time 0.07 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 1.98: real time 0.99 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 37822. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 211. kBytes fftplans : 2244. kBytes grid : 5264. kBytes one-center: 16. kBytes wavefun : 87. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 2.315 User time (sec): 2.150 System time (sec): 0.166 Elapsed time (sec): 1.395 Maximum memory used (kb): 39704. Average memory used (kb): 0. Minor page faults: 10536 Major page faults: 13 Voluntary context switches: 587