vasp.4.6.31 08Feb07 complex executed on LinuxIFC date 2010.11.30 18:18:15 serial version -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_GGA Li_sv 23Jan2001 POTCAR: PAW_GGA N 31May2000 POTCAR: PAW_GGA Li_sv 23Jan2001 VRHFIN =Li: 1s2s2p LEXCH = 91 EATOM = 203.0979 eV, 14.9273 Ry TITEL = PAW_GGA Li_sv 23Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 7.010; ZVAL = 3.000 mass and valenz RCORE = 2.050 outmost cutoff radius RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A) ENMAX = 271.798; ENMIN = 203.849 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 428.394 RMAX = 2.797 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.094 radius for radial grids RDEPT = 1.550 core radius for aug-charge QCUT = -4.470; QGAM = 8.939 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.550 0 .000 23 2.050 0 .000 23 1.550 0 .000 23 2.050 1 -.200 23 2.050 1 1.500 23 2.050 2 .000 7 1.550 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_GGA N 31May2000 VRHFIN =N: s2p3 LEXCH = 91 EATOM = 265.0126 eV, 19.4779 Ry TITEL = PAW_GGA N 31May2000 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 14.001; ZVAL = 5.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 555.011 DEXC = .000 RMAX = 2.247 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.514 core radius for depl-charge QCUT = -5.562; QGAM = 11.124 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 .000 23 1.200 1 .000 23 1.500 1 .700 23 1.500 2 .000 7 1.500 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | 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 = 18.33 optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry Optimized for a Real-space Cutoff 1.10 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07 0 8 10.082 24.328 0.12E-03 0.84E-05 0.77E-07 1 8 10.082 4.148 0.16E-03 0.60E-03 0.48E-06 1 8 10.082 13.052 0.17E-03 0.72E-03 0.57E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 4.485 0.21E-04 0.48E-05 0.37E-07 0 9 10.053 37.800 0.32E-04 0.22E-04 0.21E-06 1 9 10.053 2.485 0.86E-06 0.37E-05 0.57E-07 1 9 10.053 4.253 0.33E-03 0.18E-03 0.13E-05 PAW_GGA Li_sv 23Jan2001 : energy of atom 1 EATOM= -203.0979 kinetic energy error for atom= 0.0051 (will be added to EATOM!!) PAW_GGA N 31May2000 : energy of atom 2 EATOM= -265.0126 kinetic energy error for atom= 0.0734 (will be added to EATOM!!) EXHCAR: internal setup exchange correlation table for LEXCH = 7 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 POSCAR: Untitled (VASP) positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.500- 4 1.94 4 1.94 2 0.333 0.667 0.000- 3 2.11 4 2.11 4 2.11 4 2.11 3 2.11 3 2.11 3 0.667 0.333 0.000- 2 2.11 4 2.11 4 2.11 4 2.11 2 2.11 2 2.11 4 0.000 0.000 0.000- 1 1.94 1 1.94 2 2.11 3 2.11 3 2.11 2 2.11 3 2.11 2 2.11 LATTYP: Found a hexagonal cell. ALAT = 3.6510000000 C/A-ratio = 1.0649137223 Lattice vectors: A1 = ( 3.6510000000, 0.0000000000, 0.0000000000) A2 = ( -1.8255000000, 3.1618587492, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 3.8880000000) 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 24 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry D_6h. Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 24 space group operations (whereof 24 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 24 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry D_6h. Analysis of constrained symmetry for selective dynamics: Subroutine DYNSYM returns: Found 24 space group operations (whereof 24 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 24 operations were pure point group operations) and found also 1 'primitive' translations The constrained configuration has the point symmetry D_6h. KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 15 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 6.000000 0.400000 0.000000 0.000000 6.000000 0.200000 0.200000 0.000000 6.000000 0.400000 0.200000 0.000000 6.000000 0.000000 0.000000 0.200000 2.000000 0.200000 0.000000 0.200000 12.000000 0.400000 0.000000 0.200000 12.000000 0.200000 0.200000 0.200000 12.000000 0.400000 0.200000 0.200000 12.000000 0.000000 0.000000 0.400000 2.000000 0.200000 0.000000 0.400000 12.000000 0.400000 0.000000 0.400000 12.000000 0.200000 0.200000 0.400000 12.000000 0.400000 0.200000 0.400000 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.054780 0.031627 0.000000 6.000000 0.109559 0.063254 0.000000 6.000000 0.054780 0.094881 0.000000 6.000000 0.109559 0.126508 0.000000 6.000000 0.000000 0.000000 0.051440 2.000000 0.054780 0.031627 0.051440 12.000000 0.109559 0.063254 0.051440 12.000000 0.054780 0.094881 0.051440 12.000000 0.109559 0.126508 0.051440 12.000000 0.000000 0.000000 0.102881 2.000000 0.054780 0.031627 0.102881 12.000000 0.109559 0.063254 0.102881 12.000000 0.054780 0.094881 0.102881 12.000000 0.109559 0.126508 0.102881 12.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-Points NKPTS = 15 number of bands NBANDS= 11 number of dos NEDOS = 301 number of ions NIONS = 4 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 54432 max r-space proj IRMAX = 8979 max aug-charges IRDMAX= 4278 dimension x,y,z NGX = 36 NGY = 36 NGZ = 42 dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 42 support grid NGXF= 40 NGYF= 40 NGZF= 42 ions per type = 3 1 NGX,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.96 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.21, 18.21, 17.96 a.u. I would recommend the setting: dimension x,y,z NGX = 24 NGY = 24 NGZ = 25 SYSTEM = Untitled (VASP) POSCAR = Untitled (VASP) Startparameter for this run: NWRITE = 2 write-flag & timer PREC = high medium, high low ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const ISPIN = 1 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 = 400.0 eV 29.40 Ry 5.42 a.u. 5.95 5.95 6.34*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 555.0 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection LCOMPAT= F compatible to vasp.4.4 LREAL_COMPAT= F compatible to vasp.4.5.1-3 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= 1 Vosko Wilk Nusair interpolation ROPT = -0.00040 -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 = 0.50 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= -0.305E-27a.u. NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 7.01 14.00 Ionic Valenz ZVAL = 3.00 5.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 NELECT = 14.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS 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 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 = 0.23E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.10 timestep for ELM volume/ion in A,a.u. = 11.22 75.72 Fermi-wavevector in a.u.,eV,Ry = 1.110258 16.771538 1.232673 Second variation LSECVAR= F do a second variation Write flags LWAVE = T write WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, local potential LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections IDIPOL = 0 1-x, 2-y, 3-z LDIPOL = F correct potential -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions using selective dynamics as specified on POSCAR charge density will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation performe 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 4 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 : 400.00 volume of cell : 44.88 direct lattice vectors reciprocal lattice vectors 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000 -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646 length of vectors 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 0.05477951 0.03162697 0.00000000 0.048 0.10955902 0.06325393 0.00000000 0.048 0.05477951 0.09488090 0.00000000 0.048 0.10955902 0.12650787 0.00000000 0.048 0.00000000 0.00000000 0.05144033 0.016 0.05477951 0.03162697 0.05144033 0.096 0.10955902 0.06325393 0.05144033 0.096 0.05477951 0.09488090 0.05144033 0.096 0.10955902 0.12650787 0.05144033 0.096 0.00000000 0.00000000 0.10288066 0.016 0.05477951 0.03162697 0.10288066 0.096 0.10955902 0.06325393 0.10288066 0.096 0.05477951 0.09488090 0.10288066 0.096 0.10955902 0.12650787 0.10288066 0.096 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 0.20000000 0.00000000 0.00000000 0.048 0.40000000 0.00000000 0.00000000 0.048 0.20000000 0.20000000 0.00000000 0.048 0.40000000 0.20000000 0.00000000 0.048 0.00000000 0.00000000 0.20000000 0.016 0.20000000 0.00000000 0.20000000 0.096 0.40000000 0.00000000 0.20000000 0.096 0.20000000 0.20000000 0.20000000 0.096 0.40000000 0.20000000 0.20000000 0.096 0.00000000 0.00000000 0.40000000 0.016 0.20000000 0.00000000 0.40000000 0.096 0.40000000 0.00000000 0.40000000 0.096 0.20000000 0.20000000 0.40000000 0.096 0.40000000 0.20000000 0.40000000 0.096 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.50000000 0.33333333 0.66666667 0.00000000 0.66666667 0.33333333 0.00000000 0.00000000 0.00000000 0.00000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 1.94400000 0.00000000 2.10790583 0.00000000 1.82550000 1.05395292 0.00000000 0.00000000 0.00000000 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 799 k-point 2 : 0.20000.00000.0000 plane waves: 808 k-point 3 : 0.40000.00000.0000 plane waves: 820 k-point 4 : 0.20000.20000.0000 plane waves: 816 k-point 5 : 0.40000.20000.0000 plane waves: 832 k-point 6 : 0.00000.00000.2000 plane waves: 811 k-point 7 : 0.20000.00000.2000 plane waves: 813 k-point 8 : 0.40000.00000.2000 plane waves: 811 k-point 9 : 0.20000.20000.2000 plane waves: 818 k-point 10 : 0.40000.20000.2000 plane waves: 825 k-point 11 : 0.00000.00000.4000 plane waves: 798 k-point 12 : 0.20000.00000.4000 plane waves: 806 k-point 13 : 0.40000.00000.4000 plane waves: 814 k-point 14 : 0.20000.20000.4000 plane waves: 816 k-point 15 : 0.40000.20000.4000 plane waves: 821 maximum number of plane-waves: 832 maximal index in each direction: IXMAX= 5 IYMAX= 5 IZMAX= 6 IXMIN= -6 IYMIN= -6 IZMIN= -6 NGX is ok and might be reduce to 24 NGY is ok and might be reduce to 24 NGZ is ok and might be reduce to 26 For storing wavefunctions 2.15 MBYTES are necessary For predicting wavefunctions 0.92 MBYTES are necessary Broyden mixing: mesh for mixing (old mesh) NGX = 11 NGY = 11 NGZ = 13 (NGX = 40 NGY = 40 NGZ = 42) gives a total of 1573 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 14.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 8635 Maximum index for augmentation-charges 3967 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.499 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: VPU time 0.00: CPU time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.36: CPU time 5.36 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.47: CPU time 5.47 eigenvalue-minimisations : 330 total energy-change (2. order) : 0.6417161E+02 (-0.7385601E+03) number of electron 14.0000000 magnetization augmentation part 14.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = -0.00492590 eigenvalues EBANDS = -241.16988776 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = 64.17161363 eV energy without entropy = 64.17653954 energy(sigma->0) = 64.17407658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV : VPU time 5.68: CPU time 5.68 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.68: CPU time 5.68 eigenvalue-minimisations : 361 total energy-change (2. order) :-0.7595454E+02 (-0.6917376E+02) number of electron 14.0000000 magnetization augmentation part 14.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -317.12935498 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -11.78292768 eV energy without entropy = -11.78292768 energy(sigma->0) = -11.78292768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV : VPU time 6.14: CPU time 6.14 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.14: CPU time 6.14 eigenvalue-minimisations : 402 total energy-change (2. order) :-0.7783831E+01 (-0.7725892E+01) number of electron 14.0000000 magnetization augmentation part 14.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -324.91318637 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -19.56675908 eV energy without entropy = -19.56675908 energy(sigma->0) = -19.56675908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV : VPU time 5.76: CPU time 5.76 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.76: CPU time 5.76 eigenvalue-minimisations : 369 total energy-change (2. order) :-0.1761451E+00 (-0.1759363E+00) number of electron 14.0000000 magnetization augmentation part 14.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -325.08933144 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -19.74290414 eV energy without entropy = -19.74290414 energy(sigma->0) = -19.74290414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV : VPU time 5.87: CPU time 5.87 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.32: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.20: CPU time 6.20 eigenvalue-minimisations : 378 total energy-change (2. order) :-0.2190157E-02 (-0.2189949E-02) number of electron 14.0000043 magnetization augmentation part 4.1498513 magnetization Broyden mixing: rms(total) = 0.98866E+00 rms(broyden)= 0.98789E+00 rms(prec ) = 0.31917E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -169.03877593 -V(xc)+E(xc) XCENC = 53.03593714 PAW double counting = 283.13993436 -356.00879020 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -325.09152159 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -19.74509430 eV energy without entropy = -19.74509430 energy(sigma->0) = -19.74509430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.58: CPU time 5.58 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.03: CPU time 6.03 eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3892520E+01 (-0.2804809E+01) number of electron 14.0000040 magnetization augmentation part 3.9626336 magnetization Broyden mixing: rms(total) = 0.47838E+00 rms(broyden)= 0.47719E+00 rms(prec ) = 0.10246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 0.6872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -193.83262180 -V(xc)+E(xc) XCENC = 54.65394052 PAW double counting = 331.70398145 -404.79128423 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -297.80471244 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.85257458 eV energy without entropy = -15.85257458 energy(sigma->0) = -15.85257458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.42: CPU time 5.41 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.32: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.86: CPU time 5.86 eigenvalue-minimisations : 339 total energy-change (2. order) : 0.1741105E+00 (-0.1173720E+00) number of electron 14.0000041 magnetization augmentation part 3.9846062 magnetization Broyden mixing: rms(total) = 0.20150E+00 rms(broyden)= 0.20150E+00 rms(prec ) = 0.50119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8415 0.8204 2.8626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -189.91075728 -V(xc)+E(xc) XCENC = 54.28748646 PAW double counting = 329.91354695 -403.14964944 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -301.03721264 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.67846403 eV energy without entropy = -15.67846403 energy(sigma->0) = -15.67846403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.87: CPU time 5.87 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.32: CPU time 6.32 eigenvalue-minimisations : 378 total energy-change (2. order) : 0.1926915E-01 (-0.5667907E-01) number of electron 14.0000041 magnetization augmentation part 3.9777476 magnetization Broyden mixing: rms(total) = 0.10530E+00 rms(broyden)= 0.10522E+00 rms(prec ) = 0.20258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 0.8443 1.1810 2.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -192.91580880 -V(xc)+E(xc) XCENC = 54.25371519 PAW double counting = 347.48441572 -420.86867251 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -297.83096641 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.65919488 eV energy without entropy = -15.65919488 energy(sigma->0) = -15.65919488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.59: CPU time 5.59 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.04: CPU time 6.04 eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1709503E-01 (-0.8172135E-02) number of electron 14.0000041 magnetization augmentation part 3.9735393 magnetization Broyden mixing: rms(total) = 0.26618E-01 rms(broyden)= 0.26572E-01 rms(prec ) = 0.65399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7548 0.9090 0.9090 2.6007 2.6007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -192.73205222 -V(xc)+E(xc) XCENC = 54.29239422 PAW double counting = 343.22736087 -416.46103878 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -298.18688586 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64209986 eV energy without entropy = -15.64209986 energy(sigma->0) = -15.64209986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.66: CPU time 5.66 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.11: CPU time 6.11 eigenvalue-minimisations : 360 total energy-change (2. order) :-0.5871712E-03 (-0.9194820E-03) number of electron 14.0000041 magnetization augmentation part 3.9758445 magnetization Broyden mixing: rms(total) = 0.60937E-02 rms(broyden)= 0.60771E-02 rms(prec ) = 0.22889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 2.7822 2.4437 0.9363 0.8468 0.7770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -192.71365414 -V(xc)+E(xc) XCENC = 54.26431363 PAW double counting = 344.05483115 -417.18667835 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -298.27962125 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64268703 eV energy without entropy = -15.64268703 energy(sigma->0) = -15.64268703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.75: CPU time 5.75 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.20: CPU time 6.20 eigenvalue-minimisations : 368 total energy-change (2. order) : 0.1682924E-03 (-0.5533940E-04) number of electron 14.0000041 magnetization augmentation part 3.9750828 magnetization Broyden mixing: rms(total) = 0.15799E-02 rms(broyden)= 0.15798E-02 rms(prec ) = 0.53439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 2.6544 2.6544 1.8028 1.0658 0.8714 0.8714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -192.89382408 -V(xc)+E(xc) XCENC = 54.27305921 PAW double counting = 344.48987595 -417.62421972 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -298.10553201 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64251873 eV energy without entropy = -15.64251873 energy(sigma->0) = -15.64251873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.66: CPU time 5.66 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.11: CPU time 6.11 eigenvalue-minimisations : 360 total energy-change (2. order) :-0.1179810E-05 (-0.1081844E-04) number of electron 14.0000041 magnetization augmentation part 3.9746962 magnetization Broyden mixing: rms(total) = 0.14135E-02 rms(broyden)= 0.14111E-02 rms(prec ) = 0.31668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6984 3.1932 2.5892 2.3531 0.9025 0.9025 0.8768 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -192.95548968 -V(xc)+E(xc) XCENC = 54.27717940 PAW double counting = 344.53786311 -417.68144132 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -298.03875336 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64251991 eV energy without entropy = -15.64251991 energy(sigma->0) = -15.64251991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.24: CPU time 5.25 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.36: CPU time 5.36 eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2284290E-05 (-0.2823499E-05) number of electron 14.0000041 magnetization augmentation part 3.9746962 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 35.67025997 Ewald energy TEWEN = -415.66973263 -1/2 Hartree DENC = -192.95420239 -V(xc)+E(xc) XCENC = 54.27665999 PAW double counting = 344.52273529 -417.67036409 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -298.03546836 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64251763 eV energy without entropy = -15.64251763 energy(sigma->0) = -15.64251763 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.8577 0.7536 (the norm of the test charge is 1.0000) 1 -14.9300 2 -15.2404 3 -15.2404 4 -66.0750 E-fermi : 0.4142 XC(G=0): -8.6555 alpha+bet :-10.7236 add alpha+bet to get absolut eigen values k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -44.7752 2.00000 2 -44.4469 2.00000 3 -44.3067 2.00000 4 -11.5753 2.00000 5 -1.6786 2.00000 6 -0.3228 2.00000 7 -0.3228 2.00000 8 0.8988 0.00000 9 7.1430 0.00000 10 7.1431 0.00000 11 8.0058 0.00000 k-point 2 : 0.2000 0.0000 0.0000 band No. band energies occupation 1 -44.7471 2.00000 2 -44.4740 2.00000 3 -44.3068 2.00000 4 -11.5397 2.00000 5 -1.4310 2.00000 6 -1.3725 2.00000 7 -0.7313 2.00000 8 1.9282 0.00000 9 6.9965 0.00000 10 7.5981 0.00000 11 8.1157 0.00000 k-point 3 : 0.4000 0.0000 0.0000 band No. band energies occupation 1 -44.6818 2.00000 2 -44.5375 2.00000 3 -44.3069 2.00000 4 -11.4822 2.00000 5 -2.3113 2.00000 6 -1.2660 2.00000 7 -0.9677 2.00000 8 3.4682 0.00000 9 5.3869 0.00000 10 6.9141 0.00000 11 9.0877 0.00000 k-point 4 : 0.2000 0.2000 0.0000 band No. band energies occupation 1 -44.6981 2.00000 2 -44.5215 2.00000 3 -44.3069 2.00000 4 -11.4939 2.00000 5 -2.0438 2.00000 6 -1.3389 2.00000 7 -1.0668 2.00000 8 3.0941 0.00000 9 6.4002 0.00000 10 7.2288 0.00000 11 8.0434 0.00000 k-point 5 : 0.4000 0.2000 0.0000 band No. band energies occupation 1 -44.6428 2.00000 2 -44.5759 2.00000 3 -44.3072 2.00000 4 -11.4664 2.00000 5 -2.3105 2.00000 6 -1.7269 2.00000 7 -0.8170 2.00000 8 4.6899 0.00000 9 4.8928 0.00000 10 7.2346 0.00000 11 7.7341 0.00000 k-point 6 : 0.0000 0.0000 0.2000 band No. band energies occupation 1 -44.7744 2.00000 2 -44.4469 2.00000 3 -44.3072 2.00000 4 -11.5963 2.00000 5 -2.2107 2.00000 6 -0.2539 2.00000 7 -0.2539 2.00000 8 1.8944 0.00000 9 7.3728 0.00000 10 7.3729 0.00000 11 7.5361 0.00000 k-point 7 : 0.2000 0.0000 0.2000 band No. band energies occupation 1 -44.7464 2.00000 2 -44.4739 2.00000 3 -44.3071 2.00000 4 -11.5664 2.00000 5 -1.9580 2.00000 6 -0.9769 2.00000 7 -0.6488 2.00000 8 2.3995 0.00000 9 6.7081 0.00000 10 7.8277 0.00000 11 8.2813 0.00000 k-point 8 : 0.4000 0.0000 0.2000 band No. band energies occupation 1 -44.6815 2.00000 2 -44.5373 2.00000 3 -44.3068 2.00000 4 -11.5188 2.00000 5 -2.1116 2.00000 6 -1.1695 2.00000 7 -0.9850 2.00000 8 2.8589 0.00000 9 4.9999 0.00000 10 8.3212 0.00000 11 8.6835 0.00000 k-point 9 : 0.2000 0.2000 0.2000 band No. band energies occupation 1 -44.6977 2.00000 2 -44.5214 2.00000 3 -44.3070 2.00000 4 -11.5285 2.00000 5 -1.9338 2.00000 6 -1.2167 2.00000 7 -1.0775 2.00000 8 2.8314 0.00000 9 5.9270 0.00000 10 6.8823 0.00000 11 9.2092 0.00000 k-point 10 : 0.4000 0.2000 0.2000 band No. band energies occupation 1 -44.6426 2.00000 2 -44.5757 2.00000 3 -44.3069 2.00000 4 -11.5061 2.00000 5 -2.0944 2.00000 6 -1.5820 2.00000 7 -0.7495 2.00000 8 3.2419 0.00000 9 4.5245 0.00000 10 7.4654 0.00000 11 8.7948 0.00000 k-point 11 : 0.0000 0.0000 0.4000 band No. band energies occupation 1 -44.7730 2.00000 2 -44.4467 2.00000 3 -44.3080 2.00000 4 -11.6298 2.00000 5 -2.7529 2.00000 6 -0.1338 2.00000 7 -0.1338 2.00000 8 3.4785 0.00000 9 6.6200 0.00000 10 7.8362 0.00000 11 7.8363 0.00000 k-point 12 : 0.2000 0.0000 0.4000 band No. band energies occupation 1 -44.7453 2.00000 2 -44.4738 2.00000 3 -44.3075 2.00000 4 -11.6090 2.00000 5 -2.3352 2.00000 6 -0.7410 2.00000 7 -0.5072 2.00000 8 3.0546 0.00000 9 6.7744 0.00000 10 8.0245 0.00000 11 8.6659 0.00000 k-point 13 : 0.4000 0.0000 0.4000 band No. band energies occupation 1 -44.6811 2.00000 2 -44.5370 2.00000 3 -44.3068 2.00000 4 -11.5771 2.00000 5 -1.6163 2.00000 6 -1.1166 2.00000 7 -1.0021 2.00000 8 1.7075 0.00000 9 5.7391 0.00000 10 7.8652 0.00000 11 7.9180 0.00000 k-point 14 : 0.2000 0.2000 0.4000 band No. band energies occupation 1 -44.6970 2.00000 2 -44.5213 2.00000 3 -44.3069 2.00000 4 -11.5837 2.00000 5 -1.6534 2.00000 6 -1.1931 2.00000 7 -0.9964 2.00000 8 2.3472 0.00000 9 5.1523 0.00000 10 7.4863 0.00000 11 9.6653 0.00000 k-point 15 : 0.4000 0.2000 0.4000 band No. band energies occupation 1 -44.6424 2.00000 2 -44.5754 2.00000 3 -44.3066 2.00000 4 -11.5693 2.00000 5 -1.6187 2.00000 6 -1.2972 2.00000 7 -0.6644 2.00000 8 1.7153 0.00000 9 3.7586 0.00000 10 8.1158 0.00000 11 9.8963 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 x 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001 x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 y 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001 y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 10.0253 5.1290 3.0778 0.8111 0.5492 0.0331 0.0258 -0.0192 -0.0053 -0.0031 z -0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 0.0000 0.0000 total charge-density along one line x 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009 x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 x 0.0000 y 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009 y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 y 0.0000 z 14.0000 6.4846 5.9943 1.5402 1.6032 0.2066 0.1323 -0.0168 -0.0194 -0.0040 z 0.0027 0.0003 -0.0010 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000 z 0.0000 0.0000 pseudopotential strength for first ion, spin component: 1 -52.567 9.937 0.000 0.000 0.000 0.000 0.000 0.000 9.937 -0.721 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.956 0.000 0.000 0.273 0.000 0.000 0.000 0.000 0.000 -0.972 0.000 0.000 0.272 0.000 0.000 0.000 0.000 0.000 -0.956 0.000 0.000 0.273 0.000 0.000 0.273 0.000 0.000 1.755 0.000 0.000 0.000 0.000 0.000 0.272 0.000 0.000 1.757 0.000 0.000 0.000 0.000 0.000 0.273 0.000 0.000 1.755 total augmentation occupancy for first ion, spin component: 1 2.034 0.199 0.000 0.000 0.000 0.000 0.000 0.000 0.199 1.235 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.051 -0.010 0.013 -0.008 0.002 -0.002 0.000 0.000 -0.010 0.243 -0.008 0.001 -0.049 0.001 0.000 0.000 0.013 -0.008 0.057 -0.002 0.002 -0.009 0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000 0.000 0.000 0.002 -0.049 0.002 0.000 0.010 0.000 0.000 0.000 -0.002 0.001 -0.009 0.000 0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- CHARGE: VPU time 0.33: CPU time 0.33 FORLOC: VPU time 0.01: CPU time 0.01 FORNL : VPU time 2.11: CPU time 2.11 STRESS: VPU time 6.30: CPU time 6.30 FORHAR: VPU time 0.02: CPU time 0.02 MIXING: VPU time 0.00: CPU time 0.00 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -15.642518 eV energy without entropy= -15.642518 energy(sigma->0) = -15.642518 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 35.67 35.67 35.67 Ewald -100.82 -100.82 -214.04 0.00 0.00 0.00 Hartree 92.72 92.72 7.54 0.00 0.00 0.00 E(xc) -58.30 -58.30 -58.37 0.00 0.00 0.00 Local -33.89 -33.89 165.29 0.00 0.00 0.00 n-local -71.02 -71.23 -70.58 0.19 0.44 0.44 augment -25.95 -25.95 -25.85 0.00 0.00 0.00 Kinetic 159.88 162.58 159.90 -3.65 -2.55 -2.48 ------------------------------------------------------------------------------------- Total -0.46 -0.46 -0.43 0.00 0.00 0.00 in kB -16.26 -16.26 -15.34 0.00 0.00 0.00 external pressure = -15.95 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 44.88 direct lattice vectors reciprocal lattice vectors 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000 -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646 length of vectors 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.301E-14 0.343E-14 -.768E-14 0.138E-14 -.429E-15 0.235E-14 0.134E-23 0.232E-23 -.224E-24 -.130E-14 -.329E-14 -.186E-14 0.717E-05 0.203E-04 -.980E-15 -.364E-11 0.212E-11 -.349E-15 -.545E-17 -.728E-17 0.652E-19 0.742E-07 0.200E-05 0.424E-14 -.717E-05 -.203E-04 -.153E-14 0.364E-11 -.213E-11 -.350E-15 0.920E-17 0.534E-17 -.263E-19 -.742E-07 -.200E-05 0.590E-14 -.145E-13 -.162E-14 -.746E-14 -.119E-14 0.312E-14 -.159E-14 0.470E-24 -.283E-23 0.168E-24 0.458E-17 -.102E-13 0.127E-13 ----------------------------------------------------------------------------------------------- -.211E-14 0.102E-14 -.176E-13 -.296E-15 0.102E-15 0.629E-16 0.375E-17 -.193E-17 0.390E-19 -.453E-14 -.182E-13 0.210E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 1.94400 0.000000 0.000000 0.000000 0.00000 2.10791 0.00000 0.000000 0.000000 0.000000 1.82550 1.05395 0.00000 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: VPU time 0.02: CPU time 0.02 FEWALD: VPU time 0.00: CPU time 0.00 GENKIN: VPU time 0.15: CPU time 0.15 ORTHCH: VPU time 0.69: CPU time 0.69 LOOP+: VPU time 86.99: CPU time 86.98 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.92: CPU time 5.91 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.36: CPU time 6.36 eigenvalue-minimisations : 381 total energy-change (2. order) :-0.1565990E+02 (-0.3186892E-01) number of electron 14.0000036 magnetization augmentation part 3.9670313 magnetization Broyden mixing: rms(total) = 0.81988E-01 rms(broyden)= 0.81831E-01 rms(prec ) = 0.19040E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.25335811 Ewald energy TEWEN = -417.89880811 -1/2 Hartree DENC = -194.02547985 -V(xc)+E(xc) XCENC = 54.55602188 PAW double counting = 344.53586679 -417.68300109 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -295.61545344 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.65990112 eV energy without entropy = -15.65990112 energy(sigma->0) = -15.65990112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.80: CPU time 5.81 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.32: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.25: CPU time 6.25 eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1034665E-01 (-0.9491892E-02) number of electron 14.0000036 magnetization augmentation part 3.9777264 magnetization Broyden mixing: rms(total) = 0.31933E-01 rms(broyden)= 0.31875E-01 rms(prec ) = 0.71049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 0.8835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.25335811 Ewald energy TEWEN = -417.89880811 -1/2 Hartree DENC = -192.28706352 -V(xc)+E(xc) XCENC = 54.40806603 PAW double counting = 343.85512711 -417.00410120 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -297.19372747 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64955447 eV energy without entropy = -15.64955447 energy(sigma->0) = -15.64955447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.50: CPU time 5.50 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.32: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.94: CPU time 5.94 eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1564064E-02 (-0.7493887E-03) number of electron 14.0000036 magnetization augmentation part 3.9752830 magnetization Broyden mixing: rms(total) = 0.18635E-01 rms(broyden)= 0.18632E-01 rms(prec ) = 0.29117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6085 0.7574 2.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.25335811 Ewald energy TEWEN = -417.89880811 -1/2 Hartree DENC = -192.47909241 -V(xc)+E(xc) XCENC = 54.40744890 PAW double counting = 345.02902965 -418.17780802 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -296.99971313 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64799040 eV energy without entropy = -15.64799040 energy(sigma->0) = -15.64799040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.46: CPU time 5.47 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.91: CPU time 5.91 eigenvalue-minimisations : 342 total energy-change (2. order) : 0.3324524E-03 (-0.3308280E-04) number of electron 14.0000036 magnetization augmentation part 3.9757912 magnetization Broyden mixing: rms(total) = 0.13989E-02 rms(broyden)= 0.13945E-02 rms(prec ) = 0.31079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 0.7689 0.9847 2.5230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.25335811 Ewald energy TEWEN = -417.89880811 -1/2 Hartree DENC = -192.10078523 -V(xc)+E(xc) XCENC = 54.35048163 PAW double counting = 346.38584605 -419.54910140 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -297.30624361 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64765795 eV energy without entropy = -15.64765795 energy(sigma->0) = -15.64765795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 4.42: CPU time 4.41 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 4.53: CPU time 4.53 eigenvalue-minimisations : 252 total energy-change (2. order) : 0.4828582E-05 (-0.1940747E-05) number of electron 14.0000036 magnetization augmentation part 3.9757912 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.25335811 Ewald energy TEWEN = -417.89880811 -1/2 Hartree DENC = -192.06807859 -V(xc)+E(xc) XCENC = 54.34670332 PAW double counting = 346.43537184 -419.60714341 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -297.32665087 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64765312 eV energy without entropy = -15.64765312 energy(sigma->0) = -15.64765312 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.8577 0.7536 (the norm of the test charge is 1.0000) 1 -14.8494 2 -15.1606 3 -15.1606 4 -66.0065 E-fermi : 0.3773 XC(G=0): -8.7105 alpha+bet :-10.8989 add alpha+bet to get absolut eigen values k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -44.7038 2.00000 2 -44.3599 2.00000 3 -44.2260 2.00000 4 -11.5463 2.00000 5 -1.6640 2.00000 6 -0.2829 2.00000 7 -0.2829 2.00000 8 0.9835 0.00000 9 7.2484 0.00000 10 7.2485 0.00000 11 8.1430 0.00000 k-point 2 : 0.2000 0.0000 0.0000 band No. band energies occupation 1 -44.6743 2.00000 2 -44.3882 2.00000 3 -44.2261 2.00000 4 -11.5113 2.00000 5 -1.4120 2.00000 6 -1.3384 2.00000 7 -0.6990 2.00000 8 2.0145 0.00000 9 7.1172 0.00000 10 7.7224 0.00000 11 8.2418 0.00000 k-point 3 : 0.4000 0.0000 0.0000 band No. band energies occupation 1 -44.6059 2.00000 2 -44.4547 2.00000 3 -44.2263 2.00000 4 -11.4549 2.00000 5 -2.2867 2.00000 6 -1.2427 2.00000 7 -0.9399 2.00000 8 3.5666 0.00000 9 5.4995 0.00000 10 7.0154 0.00000 11 9.2368 0.00000 k-point 4 : 0.2000 0.2000 0.0000 band No. band energies occupation 1 -44.6230 2.00000 2 -44.4379 2.00000 3 -44.2263 2.00000 4 -11.4664 2.00000 5 -2.0175 2.00000 6 -1.3132 2.00000 7 -1.0410 2.00000 8 3.1867 0.00000 9 6.5181 0.00000 10 7.3387 0.00000 11 8.1921 0.00000 k-point 5 : 0.4000 0.2000 0.0000 band No. band energies occupation 1 -44.5650 2.00000 2 -44.4950 2.00000 3 -44.2266 2.00000 4 -11.4397 2.00000 5 -2.2875 2.00000 6 -1.7043 2.00000 7 -0.7860 2.00000 8 4.7843 0.00000 9 5.0055 0.00000 10 7.3368 0.00000 11 7.8880 0.00000 k-point 6 : 0.0000 0.0000 0.2000 band No. band energies occupation 1 -44.7029 2.00000 2 -44.3598 2.00000 3 -44.2266 2.00000 4 -11.5686 2.00000 5 -2.1957 2.00000 6 -0.2127 2.00000 7 -0.2127 2.00000 8 1.9843 0.00000 9 7.4807 0.00000 10 7.4808 0.00000 11 7.6929 0.00000 k-point 7 : 0.2000 0.0000 0.2000 band No. band energies occupation 1 -44.6736 2.00000 2 -44.3882 2.00000 3 -44.2264 2.00000 4 -11.5395 2.00000 5 -1.9383 2.00000 6 -0.9411 2.00000 7 -0.6151 2.00000 8 2.4848 0.00000 9 6.8354 0.00000 10 7.9686 0.00000 11 8.4088 0.00000 k-point 8 : 0.4000 0.0000 0.2000 band No. band energies occupation 1 -44.6055 2.00000 2 -44.4545 2.00000 3 -44.2262 2.00000 4 -11.4934 2.00000 5 -2.0850 2.00000 6 -1.1447 2.00000 7 -0.9524 2.00000 8 2.9293 0.00000 9 5.1145 0.00000 10 8.4632 0.00000 11 8.8176 0.00000 k-point 9 : 0.2000 0.2000 0.2000 band No. band energies occupation 1 -44.6225 2.00000 2 -44.4379 2.00000 3 -44.2263 2.00000 4 -11.5028 2.00000 5 -1.9078 2.00000 6 -1.1892 2.00000 7 -1.0459 2.00000 8 2.9082 0.00000 9 6.0293 0.00000 10 7.0233 0.00000 11 9.3616 0.00000 k-point 10 : 0.4000 0.2000 0.2000 band No. band energies occupation 1 -44.5648 2.00000 2 -44.4947 2.00000 3 -44.2263 2.00000 4 -11.4814 2.00000 5 -2.0686 2.00000 6 -1.5573 2.00000 7 -0.7129 2.00000 8 3.3089 0.00000 9 4.6161 0.00000 10 7.6183 0.00000 11 8.9387 0.00000 k-point 11 : 0.0000 0.0000 0.4000 band No. band energies occupation 1 -44.7014 2.00000 2 -44.3597 2.00000 3 -44.2275 2.00000 4 -11.6042 2.00000 5 -2.7409 2.00000 6 -0.0907 2.00000 7 -0.0907 2.00000 8 3.5756 0.00000 9 6.8038 0.00000 10 7.9490 0.00000 11 7.9491 0.00000 k-point 12 : 0.2000 0.0000 0.4000 band No. band energies occupation 1 -44.6723 2.00000 2 -44.3881 2.00000 3 -44.2270 2.00000 4 -11.5846 2.00000 5 -2.3182 2.00000 6 -0.7008 2.00000 7 -0.4710 2.00000 8 3.1359 0.00000 9 6.9386 0.00000 10 8.1645 0.00000 11 8.7930 0.00000 k-point 13 : 0.4000 0.0000 0.4000 band No. band energies occupation 1 -44.6051 2.00000 2 -44.4542 2.00000 3 -44.2262 2.00000 4 -11.5547 2.00000 5 -1.5827 2.00000 6 -1.0796 2.00000 7 -0.9747 2.00000 8 1.7573 0.00000 9 5.8500 0.00000 10 8.0313 0.00000 11 8.0340 0.00000 k-point 14 : 0.2000 0.2000 0.4000 band No. band energies occupation 1 -44.6218 2.00000 2 -44.4378 2.00000 3 -44.2263 2.00000 4 -11.5609 2.00000 5 -1.6258 2.00000 6 -1.1564 2.00000 7 -0.9653 2.00000 8 2.4108 0.00000 9 5.2354 0.00000 10 7.6579 0.00000 11 9.8343 0.00000 k-point 15 : 0.4000 0.2000 0.4000 band No. band energies occupation 1 -44.5645 2.00000 2 -44.4944 2.00000 3 -44.2260 2.00000 4 -11.5478 2.00000 5 -1.5851 2.00000 6 -1.2682 2.00000 7 -0.6190 2.00000 8 1.7594 0.00000 9 3.8284 0.00000 10 8.2858 0.00000 11 10.0644 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 x 10.0242 3.5665 0.9327 0.7131 -0.0428 -0.0472 -0.0074 -0.0054 -0.0011 -0.0001 x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 y 10.0242 3.5665 0.9327 0.7131 -0.0428 -0.0472 -0.0074 -0.0054 -0.0011 -0.0001 y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 10.0242 5.1158 3.0548 0.7978 0.5374 0.0306 0.0238 -0.0188 -0.0053 -0.0030 z -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 0.0000 0.0000 total charge-density along one line x 14.0000 3.7520 1.0730 2.0009 -0.0026 -0.0349 -0.0238 -0.0064 -0.0013 0.0007 x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 x 0.0000 y 14.0000 3.7520 1.0730 2.0009 -0.0026 -0.0349 -0.0238 -0.0064 -0.0013 0.0007 y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 y 0.0000 z 14.0000 6.4715 5.9628 1.5220 1.5757 0.1999 0.1243 -0.0171 -0.0189 -0.0037 z 0.0027 0.0003 -0.0011 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000 z 0.0000 0.0000 pseudopotential strength for first ion, spin component: 1 -52.513 9.918 0.000 0.000 0.000 0.000 0.000 0.000 9.918 -0.717 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.961 0.000 0.000 0.277 0.000 0.000 0.000 0.000 0.000 -0.977 0.000 0.000 0.276 0.000 0.000 0.000 0.000 0.000 -0.961 0.000 0.000 0.277 0.000 0.000 0.277 0.000 0.000 1.758 0.000 0.000 0.000 0.000 0.000 0.276 0.000 0.000 1.760 0.000 0.000 0.000 0.000 0.000 0.277 0.000 0.000 1.758 total augmentation occupancy for first ion, spin component: 1 2.035 0.203 0.000 0.000 0.000 0.000 0.000 0.000 0.203 1.259 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.052 -0.010 0.013 -0.008 0.002 -0.002 0.000 0.000 -0.010 0.250 -0.009 0.001 -0.050 0.001 0.000 0.000 0.013 -0.009 0.059 -0.002 0.002 -0.010 0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000 0.000 0.000 0.002 -0.050 0.002 0.000 0.011 0.000 0.000 0.000 -0.002 0.001 -0.010 0.000 0.000 0.002 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- CHARGE: VPU time 0.33: CPU time 0.33 FORLOC: VPU time 0.01: CPU time 0.01 FORNL : VPU time 2.13: CPU time 2.13 STRESS: VPU time 6.36: CPU time 6.36 FORHAR: VPU time 0.02: CPU time 0.02 MIXING: VPU time 0.00: CPU time 0.00 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.5135493E-02-0.514E-02 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.2229075E+01-0.223E+01 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -15.647653 eV energy without entropy= -15.647653 energy(sigma->0) = -15.647653 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 36.25 36.25 36.25 Ewald -101.28 -101.28 -215.33 0.00 0.00 0.00 Hartree 92.55 92.55 6.97 0.00 0.00 0.00 E(xc) -58.36 -58.36 -58.44 0.00 0.00 0.00 Local -33.77 -33.77 166.66 0.00 0.00 0.00 n-local -71.05 -71.25 -70.59 0.17 0.45 0.44 augment -25.96 -25.96 -25.86 0.00 0.00 0.00 Kinetic 160.21 162.91 160.18 -3.66 -2.58 -2.50 ------------------------------------------------------------------------------------- Total -0.17 -0.17 -0.17 0.00 0.00 0.00 in kB -6.08 -6.08 -6.07 0.00 0.00 0.00 external pressure = -6.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 44.16 direct lattice vectors reciprocal lattice vectors 3.630942845 0.000000000 0.000000000 0.275410559 0.159008361 0.000000000 -1.815471422 3.144488743 0.000000000 0.000000000 0.318016721 0.000000000 0.000000000 0.000000000 3.867845609 0.000000000 0.000000000 0.258541861 length of vectors 3.630942845 3.630942845 3.867845609 0.318016721 0.318016721 0.258541861 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.316E-14 0.276E-14 -.617E-14 0.370E-16 -.918E-16 -.155E-14 0.150E-24 -.998E-25 -.275E-24 -.183E-14 -.257E-14 0.321E-14 -.106E-05 0.212E-04 -.262E-14 -.370E-11 0.215E-11 -.333E-15 0.504E-17 0.151E-17 -.609E-18 -.238E-06 0.218E-05 -.119E-14 0.106E-05 -.212E-04 -.110E-15 0.370E-11 -.214E-11 -.324E-15 -.400E-17 0.151E-17 0.575E-18 0.238E-06 -.218E-05 -.296E-14 -.137E-13 -.337E-14 -.388E-14 -.353E-15 -.135E-14 0.227E-14 0.175E-24 -.178E-23 -.161E-25 -.128E-14 -.270E-14 0.228E-14 ----------------------------------------------------------------------------------------------- -.833E-14 -.793E-14 -.128E-13 -.137E-15 0.946E-15 0.640E-16 0.104E-17 0.302E-17 -.335E-19 -.440E-14 -.125E-13 0.135E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 1.93392 0.000000 0.000000 0.000000 0.00000 2.09633 0.00000 0.000000 0.000000 0.000000 1.81547 1.04816 0.00000 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.005135 1 .order -0.004971 -0.007233 -0.002710 (g-gl).g = 0.723E-02 g.g = 0.723E-02 gl.gl = 0.000E+00 g(Force) = 0.555E-44 g(Stress)= 0.723E-02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 1.45475 (harmonic = 1.59903) maximal distance =0.00000000 next E = -15.648285 (d E = -0.00577) -------------------------------------------------------------------------------------------------------- WAVPRE: VPU time 0.02: CPU time 0.02 FEWALD: VPU time 0.00: CPU time 0.00 GENKIN: VPU time 0.15: CPU time 0.15 ORTHCH: VPU time 0.70: CPU time 0.69 LOOP+: VPU time 38.74: CPU time 38.74 ----------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.92: CPU time 5.92 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.37: CPU time 6.37 eigenvalue-minimisations : 381 total energy-change (2. order) :-0.1565100E+02 (-0.6609978E-02) number of electron 14.0000034 magnetization augmentation part 3.9722536 magnetization Broyden mixing: rms(total) = 0.37145E-01 rms(broyden)= 0.37075E-01 rms(prec ) = 0.86224E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.52272920 Ewald energy TEWEN = -418.92039691 -1/2 Hartree DENC = -192.54849478 -V(xc)+E(xc) XCENC = 54.47340584 PAW double counting = 346.44595369 -419.62975507 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -296.21204099 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.65100443 eV energy without entropy = -15.65100443 energy(sigma->0) = -15.65100443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.83: CPU time 5.83 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.28: CPU time 6.28 eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2108450E-02 (-0.1930145E-02) number of electron 14.0000034 magnetization augmentation part 3.9770818 magnetization Broyden mixing: rms(total) = 0.14419E-01 rms(broyden)= 0.14393E-01 rms(prec ) = 0.31890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 0.8874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.52272920 Ewald energy TEWEN = -418.92039691 -1/2 Hartree DENC = -191.76457517 -V(xc)+E(xc) XCENC = 54.40661599 PAW double counting = 346.14730672 -419.33076892 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -296.92740148 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64889598 eV energy without entropy = -15.64889598 energy(sigma->0) = -15.64889598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.48: CPU time 5.48 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.93: CPU time 5.93 eigenvalue-minimisations : 342 total energy-change (2. order) : 0.3175815E-03 (-0.1486137E-03) number of electron 14.0000034 magnetization augmentation part 3.9760054 magnetization Broyden mixing: rms(total) = 0.84478E-02 rms(broyden)= 0.84469E-02 rms(prec ) = 0.13222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6094 0.7603 2.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.52272920 Ewald energy TEWEN = -418.92039691 -1/2 Hartree DENC = -191.84865937 -V(xc)+E(xc) XCENC = 54.40609576 PAW double counting = 346.68319487 -419.86607306 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -296.84306348 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64857840 eV energy without entropy = -15.64857840 energy(sigma->0) = -15.64857840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.48: CPU time 5.47 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 5.92: CPU time 5.92 eigenvalue-minimisations : 342 total energy-change (2. order) : 0.8162129E-04 (-0.6818854E-05) number of electron 14.0000034 magnetization augmentation part 3.9762408 magnetization Broyden mixing: rms(total) = 0.64288E-03 rms(broyden)= 0.64099E-03 rms(prec ) = 0.14282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 0.7726 0.9808 2.5222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.52272920 Ewald energy TEWEN = -418.92039691 -1/2 Hartree DENC = -191.67667321 -V(xc)+E(xc) XCENC = 54.38026624 PAW double counting = 347.30595875 -420.49447238 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -296.98350306 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64849678 eV energy without entropy = -15.64849678 energy(sigma->0) = -15.64849678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: VPU time 0.10: CPU time 0.10 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 3.48: CPU time 3.48 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 3.60: CPU time 3.60 eigenvalue-minimisations : 171 total energy-change (2. order) : 0.1346731E-05 (-0.3915340E-06) number of electron 14.0000034 magnetization augmentation part 3.9762408 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 36.52272920 Ewald energy TEWEN = -418.92039691 -1/2 Hartree DENC = -191.66166444 -V(xc)+E(xc) XCENC = 54.37853182 PAW double counting = 347.32911788 -420.52150501 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -296.99290257 atomic energy EATOM = 874.21759459 --------------------------------------------------- free energy TOTEN = -15.64849543 eV energy without entropy = -15.64849543 energy(sigma->0) = -15.64849543 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.8577 0.7536 (the norm of the test charge is 1.0000) 1 -14.8122 2 -15.1230 3 -15.1230 4 -65.9760 E-fermi : 0.4346 XC(G=0): -8.7357 alpha+bet :-10.9799 add alpha+bet to get absolut eigen values k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -44.6693 2.00000 2 -44.3180 2.00000 3 -44.1878 2.00000 4 -11.5332 2.00000 5 -1.6575 2.00000 6 -0.2648 2.00000 7 -0.2648 2.00000 8 1.0227 0.00000 9 7.2970 0.00000 10 7.2970 0.00000 11 8.2061 0.00000 k-point 2 : 0.2000 0.0000 0.0000 band No. band energies occupation 1 -44.6392 2.00000 2 -44.3469 2.00000 3 -44.1879 2.00000 4 -11.4984 2.00000 5 -1.4035 2.00000 6 -1.3227 2.00000 7 -0.6843 2.00000 8 2.0543 0.00000 9 7.1728 0.00000 10 7.7795 0.00000 11 8.2999 0.00000 k-point 3 : 0.4000 0.0000 0.0000 band No. band energies occupation 1 -44.5692 2.00000 2 -44.4148 2.00000 3 -44.1881 2.00000 4 -11.4427 2.00000 5 -2.2754 2.00000 6 -1.2322 2.00000 7 -0.9274 2.00000 8 3.6119 0.00000 9 5.5514 0.00000 10 7.0621 0.00000 11 9.3053 0.00000 k-point 4 : 0.2000 0.2000 0.0000 band No. band energies occupation 1 -44.5867 2.00000 2 -44.3977 2.00000 3 -44.1882 2.00000 4 -11.4540 2.00000 5 -2.0054 2.00000 6 -1.3015 2.00000 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0.00000 10 8.3642 0.00000 11 10.1418 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 x 10.0238 3.5598 0.9256 0.7063 -0.0433 -0.0469 -0.0075 -0.0053 -0.0010 -0.0001 x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 y 10.0238 3.5598 0.9256 0.7063 -0.0433 -0.0469 -0.0075 -0.0053 -0.0010 -0.0001 y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 10.0238 5.1103 3.0447 0.7918 0.5321 0.0295 0.0229 -0.0187 -0.0053 -0.0030 z -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 0.0000 0.0000 total charge-density along one line x 14.0000 3.7454 1.0658 1.9863 -0.0034 -0.0347 -0.0240 -0.0063 -0.0013 0.0006 x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 x 0.0000 y 14.0000 3.7454 1.0658 1.9863 -0.0034 -0.0347 -0.0240 -0.0063 -0.0013 0.0006 y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 y 0.0000 z 14.0000 6.4656 5.9483 1.5138 1.5633 0.1969 0.1208 -0.0172 -0.0187 -0.0036 z 0.0027 0.0003 -0.0011 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000 z 0.0000 0.0000 pseudopotential strength for first ion, spin component: 1 -52.488 9.908 0.000 0.000 0.000 0.000 0.000 0.000 9.908 -0.715 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.963 0.000 0.000 0.278 0.000 0.000 0.000 0.000 0.000 -0.979 0.000 0.000 0.277 0.000 0.000 0.000 0.000 0.000 -0.963 0.000 0.000 0.278 0.000 0.000 0.278 0.000 0.000 1.759 0.000 0.000 0.000 0.000 0.000 0.277 0.000 0.000 1.761 0.000 0.000 0.000 0.000 0.000 0.278 0.000 0.000 1.759 total augmentation occupancy for first ion, spin component: 1 2.035 0.205 0.000 0.000 0.000 0.000 0.000 0.000 0.205 1.270 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.053 -0.010 0.013 -0.008 0.002 -0.002 0.000 0.000 -0.010 0.253 -0.009 0.001 -0.051 0.001 0.000 0.000 0.013 -0.009 0.060 -0.002 0.002 -0.010 0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000 0.000 0.000 0.002 -0.051 0.002 0.000 0.011 0.000 0.000 0.000 -0.002 0.001 -0.010 0.000 0.000 0.002 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- CHARGE: VPU time 0.33: CPU time 0.33 FORLOC: VPU time 0.01: CPU time 0.01 FORNL : VPU time 2.14: CPU time 2.14 STRESS: VPU time 6.39: CPU time 6.39 FORHAR: VPU time 0.02: CPU time 0.02 MIXING: VPU time 0.00: CPU time 0.00 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.8423054E-03-0.842E-03 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1021589E+01-0.102E+01 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -15.648495 eV energy without entropy= -15.648495 energy(sigma->0) = -15.648495 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 36.52 36.52 36.52 Ewald -101.50 -101.50 -215.93 0.00 0.00 0.00 Hartree 92.47 92.47 6.71 0.00 0.00 0.00 E(xc) -58.39 -58.39 -58.47 0.00 0.00 0.00 Local -33.72 -33.72 167.28 0.00 0.00 0.00 n-local -71.08 -71.27 -70.61 0.16 0.45 0.44 augment -25.96 -25.96 -25.87 0.00 0.00 0.00 Kinetic 160.36 163.07 160.31 -3.66 -2.59 -2.51 ------------------------------------------------------------------------------------- Total -0.04 -0.04 -0.05 0.00 0.00 0.00 in kB -1.60 -1.60 -1.93 0.00 0.00 0.00 external pressure = -1.71 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 43.84 direct lattice vectors reciprocal lattice vectors 3.621821838 0.000000000 0.000000000 0.276104139 0.159408799 0.000000000 -1.810910919 3.136589720 0.000000000 0.000000000 0.318817598 0.000000000 0.000000000 0.000000000 3.858680385 0.000000000 0.000000000 0.259155955 length of vectors 3.621821838 3.621821838 3.858680385 0.318817598 0.318817598 0.259155955 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.884E-15 0.181E-14 -.104E-13 0.265E-15 -.331E-17 -.104E-14 -.700E-25 -.603E-24 -.155E-27 -.136E-14 -.206E-14 0.404E-14 -.424E-05 0.214E-04 -.391E-14 -.365E-11 0.216E-11 -.162E-15 0.972E-17 -.138E-16 -.191E-18 -.115E-06 0.210E-05 0.388E-14 0.424E-05 -.214E-04 -.833E-15 0.366E-11 -.216E-11 -.164E-15 0.232E-16 0.137E-16 -.162E-18 0.115E-06 -.210E-05 0.325E-14 -.144E-13 -.766E-15 -.347E-14 -.282E-14 -.128E-14 0.142E-14 0.137E-25 0.761E-25 -.741E-27 -.169E-14 -.439E-14 0.299E-14 ----------------------------------------------------------------------------------------------- -.392E-14 -.467E-14 -.187E-13 0.203E-15 -.713E-15 0.466E-16 0.329E-16 -.983E-19 -.353E-18 -.296E-15 -.122E-13 0.141E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 1.92934 0.000000 0.000000 0.000000 0.00000 2.09106 0.00000 0.000000 0.000000 0.000000 1.81091 1.04553 0.00000 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: VPU time 37.03: CPU time 37.03 General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 164.142 User time (sec): 153.842 System time (sec): 10.301 Elapsed time (sec): 164.134 Maximum memory used (kb): 39648. Average memory used (kb): 0. Minor page faults: 3744776 Major page faults: 0 Voluntary context switches: 1