vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.23 23:57:56 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = (Electronics) (GeSi)4 1010 final PREC = Normal ENCUT = 310.294 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 1.22 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE Ge_d 03Jul2007 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density 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_PBE Ge_d 03Jul2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | 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 = 19.84 optimisation between [QCUT,QGAM] = [ 8.93, 17.86] = [ 22.33, 89.30] Ry Optimized for a Real-space Cutoff 1.27 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 8.929 159.560 0.41E-03 0.42E-03 0.81E-07 0 7 8.929 115.863 0.41E-03 0.41E-03 0.79E-07 1 6 8.929 88.339 0.25E-03 0.79E-03 0.11E-06 1 6 8.929 48.592 0.24E-03 0.77E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 8.94, 18.04] = [ 22.37, 91.13] Ry Optimized for a Real-space Cutoff 1.61 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 8 8.938 8.936 0.38E-03 0.17E-03 0.41E-06 2 8 8.938 8.183 0.46E-03 0.25E-03 0.50E-06 0 9 8.938 62.777 0.89E-04 0.31E-04 0.69E-07 0 9 8.938 50.556 0.86E-04 0.30E-04 0.68E-07 1 8 8.938 38.422 0.12E-03 0.18E-03 0.16E-06 1 8 8.938 22.623 0.11E-03 0.17E-03 0.15E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0018 (will be added to EATOM!!) PAW_PBE Ge_d 03Jul2007 : energy of atom 2 EATOM=-2596.2402 kinetic energy error for atom= 0.0277 (will be added to EATOM!!) POSCAR: (Electronics) (GeSi)4 1010 final 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 0.369 0.375 0.375- 3 2.38 4 2.38 5 2.42 7 2.42 2 0.881 0.375 0.875- 3 2.38 4 2.38 5 2.42 7 2.42 3 0.125 0.619 0.125- 1 2.38 2 2.38 6 2.42 8 2.42 4 0.125 0.131 0.625- 1 2.38 2 2.38 6 2.42 8 2.42 5 0.625 0.618 0.625- 1 2.42 2 2.42 6 2.46 8 2.46 6 0.368 0.875 0.875- 3 2.42 4 2.42 5 2.46 7 2.46 7 0.625 0.132 0.125- 1 2.42 2 2.42 6 2.46 8 2.46 8 0.882 0.875 0.375- 3 2.42 4 2.42 5 2.46 7 2.46 LATTYP: Found a simple tetragonal cell. ALAT = 5.5807468700 C/A-ratio = 1.0005773797 Lattice vectors: A1 = ( 5.5807468700, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 5.5807468700, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.5839690800) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . The point group associated with its full space group is D_4 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is D_4 . Subroutine INISYM returns: Found 8 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 173.9112 direct lattice vectors reciprocal lattice vectors 5.580746870 0.000000000 0.000000000 0.179187486 0.000000000 0.000000000 0.000000000 5.580746870 0.000000000 0.000000000 0.179187486 0.000000000 0.000000000 0.000000000 5.583969080 0.000000000 0.000000000 0.179084086 length of vectors 5.580746870 5.580746870 5.583969080 0.179187486 0.179187486 0.179084086 position of ions in fractional coordinates (direct lattice) 0.368517220 0.375000000 0.375000000 0.881482780 0.375000000 0.875000000 0.125000000 0.618517220 0.125000000 0.125000000 0.131482780 0.625000000 0.625000000 0.618464580 0.625000000 0.368464580 0.875000000 0.875000000 0.625000000 0.131535420 0.125000000 0.881535420 0.875000000 0.375000000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.059729162 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.059729162 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.059694695 0.000000000 0.000000000 0.333333333 Length of vectors 0.059729162 0.059729162 0.059694695 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 4.000000 0.333333 0.333333 0.000000 4.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 8.000000 0.333333 0.333333 0.333333 8.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.059729 0.000000 0.000000 4.000000 0.059729 0.059729 0.000000 4.000000 0.000000 0.000000 0.059695 2.000000 0.059729 0.000000 0.059695 8.000000 0.059729 0.059729 0.059695 8.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 44 number of dos NEDOS = 301 number of ions NIONS = 8 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 13824 max r-space proj IRMAX = 1451 max aug-charges IRDMAX= 2872 dimension x,y,z NGX = 24 NGY = 24 NGZ = 24 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 48 support grid NGXF= 48 NGYF= 48 NGZF= 48 ions per type = 4 4 NGX,Y,Z is equivalent to a cutoff of 7.15, 7.15, 7.15 a.u. NGXF,Y,Z is equivalent to a cutoff of 14.30, 14.30, 14.29 a.u. SYSTEM = (Electronics) (GeSi)4 1010 final POSCAR = (Electronics) (GeSi)4 1010 final Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = 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 Electronic Relaxation 1 ENCUT = 310.3 eV 22.81 Ry 4.78 a.u. 8.02 8.02 8.02*2*pi/ulx,y,z ENINI = 310.3 initial cutoff ENAUG = 531.4 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= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 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 = 0.13E+47 mass= -0.712E-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 = 28.09 72.61 Ionic Valenz ZVAL = 4.00 14.00 Atomic Wigner-Seitz radii RWIGS = 1.11 1.22 virtual crystal weights VCA = 1.00 1.00 NELECT = 72.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F 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; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.57E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 21.74 146.70 Fermi-wavevector in a.u.,A,eV,Ry = 1.220140 2.305731 20.255570 1.488742 Thomas-Fermi vector in A = 2.355368 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of 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), +10 PAW based schemes 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= 1 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 DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time 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 LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-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 8 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 173.91 direct lattice vectors reciprocal lattice vectors 5.580746870 0.000000000 0.000000000 0.179187486 0.000000000 0.000000000 0.000000000 5.580746870 0.000000000 0.000000000 0.179187486 0.000000000 0.000000000 0.000000000 5.583969080 0.000000000 0.000000000 0.179084086 length of vectors 5.580746870 5.580746870 5.583969080 0.179187486 0.179187486 0.179084086 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.05972916 0.00000000 0.00000000 0.148 0.05972916 0.05972916 0.00000000 0.148 0.00000000 0.00000000 0.05969470 0.074 0.05972916 0.00000000 0.05969470 0.296 0.05972916 0.05972916 0.05969470 0.296 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.148 0.33333333 0.33333333 0.00000000 0.148 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.296 0.33333333 0.33333333 0.33333333 0.296 position of ions in fractional coordinates (direct lattice) 0.36851722 0.37500000 0.37500000 0.88148278 0.37500000 0.87500000 0.12500000 0.61851722 0.12500000 0.12500000 0.13148278 0.62500000 0.62500000 0.61846458 0.62500000 0.36846458 0.87500000 0.87500000 0.62500000 0.13153542 0.12500000 0.88153542 0.87500000 0.37500000 position of ions in cartesian coordinates (Angst): 2.05660132 2.09278008 2.09398841 4.91933227 2.09278008 4.88597294 0.69759336 3.45178804 0.69799614 0.69759336 0.73377211 3.48998067 3.48796679 3.45149427 3.48998067 2.05630755 4.88315351 4.88597294 3.48796679 0.73406588 0.69799614 4.91962604 4.88315351 2.09398841 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2109 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2156 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2152 k-point 4 : 0.0000 0.0000 0.3333 plane waves: 2156 k-point 5 : 0.3333 0.0000 0.3333 plane waves: 2152 k-point 6 : 0.3333 0.3333 0.3333 plane waves: 2151 maximum and minimum number of plane-waves per node : 2156 2109 maximum number of plane-waves: 2156 maximum index in each direction: IXMAX= 8 IYMAX= 8 IZMAX= 8 IXMIN= -8 IYMIN= -8 IZMIN= -8 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 36 to avoid them WARNING: aliasing errors must be expected set NGY to 36 to avoid them WARNING: aliasing errors must be expected set NGZ to 36 to avoid them 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 MPI-rank0 36935. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1244. kBytes fftplans : 1025. kBytes grid : 2156. kBytes one-center: 124. kBytes wavefun : 2386. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 17 NGY = 17 NGZ = 17 (NGX = 48 NGY = 48 NGZ = 48) gives a total of 4913 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 72.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1362 Maximum index for augmentation-charges 664 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.318 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.5772775E+03 (-0.2622903E+04) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3682.56548937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 254.72071415 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = -0.01651597 eigenvalues EBANDS = -170.51172786 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 577.27751367 eV energy without entropy = 577.29402964 energy(sigma->0) = 577.28301900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5180523E+03 (-0.5051968E+03) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3682.56548937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 254.72071415 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = -0.01812443 eigenvalues EBANDS = -688.56238597 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 59.22524709 eV energy without entropy = 59.24337153 energy(sigma->0) = 59.23128857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.9438361E+02 (-0.9289960E+02) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3682.56548937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 254.72071415 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.00228398 eigenvalues EBANDS = -782.96640130 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -35.15835982 eV energy without entropy = -35.16064381 energy(sigma->0) = -35.15912115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4716331E+01 (-0.4699742E+01) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3682.56548937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 254.72071415 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.00152830 eigenvalues EBANDS = -787.68197628 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.87469049 eV energy without entropy = -39.87621878 energy(sigma->0) = -39.87519992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.9882590E-01 (-0.9873738E-01) number of electron 71.9999968 magnetization augmentation part 32.7486522 magnetization Broyden mixing: rms(total) = 0.80494E+00 rms(broyden)= 0.80488E+00 rms(prec ) = 0.11536E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3682.56548937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 254.72071415 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.00151054 eigenvalues EBANDS = -787.78078442 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.97351638 eV energy without entropy = -39.97502693 energy(sigma->0) = -39.97401990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) : 0.3390470E+00 (-0.2210787E-01) number of electron 71.9999968 magnetization augmentation part 32.7766646 magnetization Broyden mixing: rms(total) = 0.48383E+00 rms(broyden)= 0.48383E+00 rms(prec ) = 0.69209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.4891 2.4891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3682.43618876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 254.83292101 PAW double counting = 8759.96498798 -10433.26601963 entropy T*S EENTRO = 0.00202474 eigenvalues EBANDS = -783.86135541 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.63446938 eV energy without entropy = -39.63649411 energy(sigma->0) = -39.63514429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.1622773E+00 (-0.3709077E-01) number of electron 71.9999968 magnetization augmentation part 32.8117306 magnetization Broyden mixing: rms(total) = 0.33729E-01 rms(broyden)= 0.33725E-01 rms(prec ) = 0.64120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8748 1.2718 2.4779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3687.15267966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.21146545 PAW double counting = 10722.04048391 -12402.80954588 entropy T*S EENTRO = 0.00553275 eigenvalues EBANDS = -771.89660940 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.47219212 eV energy without entropy = -39.47772487 energy(sigma->0) = -39.47403637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.4985040E-02 (-0.3681726E-02) number of electron 71.9999968 magnetization augmentation part 32.8036987 magnetization Broyden mixing: rms(total) = 0.22055E-01 rms(broyden)= 0.22054E-01 rms(prec ) = 0.29376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0528 2.6579 1.7503 1.7503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3689.17815667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.24881247 PAW double counting = 10733.32301968 -12415.00258673 entropy T*S EENTRO = 0.00549085 eigenvalues EBANDS = -769.00291746 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.47717716 eV energy without entropy = -39.48266801 energy(sigma->0) = -39.47900744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) :-0.2230538E-02 (-0.4689629E-03) number of electron 71.9999968 magnetization augmentation part 32.8055100 magnetization Broyden mixing: rms(total) = 0.11223E-01 rms(broyden)= 0.11223E-01 rms(prec ) = 0.13331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7813 2.4096 2.4096 1.1531 1.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3689.71600897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.27935770 PAW double counting = 10736.81962440 -12418.21621109 entropy T*S EENTRO = 0.00534408 eigenvalues EBANDS = -768.78067454 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.47940770 eV energy without entropy = -39.48475178 energy(sigma->0) = -39.48118906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.5888642E-04 (-0.1262677E-04) number of electron 71.9999968 magnetization augmentation part 32.8053694 magnetization Broyden mixing: rms(total) = 0.66590E-02 rms(broyden)= 0.66590E-02 rms(prec ) = 0.79296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0226 2.8703 2.8703 0.9502 1.7111 1.7111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3689.60587652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.27886811 PAW double counting = 10710.08771250 -12391.36622617 entropy T*S EENTRO = 0.00529804 eigenvalues EBANDS = -769.00840327 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.47946658 eV energy without entropy = -39.48476463 energy(sigma->0) = -39.48123260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1303023E-03 (-0.2334145E-04) number of electron 71.9999968 magnetization augmentation part 32.8051076 magnetization Broyden mixing: rms(total) = 0.15369E-02 rms(broyden)= 0.15369E-02 rms(prec ) = 0.19644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7988 2.9518 2.4035 1.7234 1.7234 0.9740 1.0170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3689.73792355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.28703642 PAW double counting = 10684.93387726 -12366.22247615 entropy T*S EENTRO = 0.00524485 eigenvalues EBANDS = -768.87451643 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.47959689 eV energy without entropy = -39.48484174 energy(sigma->0) = -39.48134517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1496828E-06 (-0.8201081E-06) number of electron 71.9999968 magnetization augmentation part 32.8051076 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.21560997 Ewald energy TEWEN = -5139.19686867 -Hartree energ DENC = -3689.76141531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.28727028 PAW double counting = 10692.07964079 -12373.37871132 entropy T*S EENTRO = 0.00525490 eigenvalues 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8.8212 -0.00000 43 8.9439 -0.00000 44 9.0907 -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 pseudopotential strength for first ion, spin component: 1 18.527 25.849 0.000 0.000 0.001 0.000 0.000 0.002 25.849 36.070 0.000 0.000 0.002 0.000 0.000 0.003 0.000 0.000 4.193 0.000 -0.000 7.814 0.001 -0.000 0.000 0.000 0.000 4.192 0.000 0.001 7.813 0.000 0.001 0.002 -0.000 0.000 4.193 -0.000 0.000 7.813 0.000 0.000 7.814 0.001 -0.000 14.573 0.001 -0.000 0.000 0.000 0.001 7.813 0.000 0.001 14.572 0.000 0.002 0.003 -0.000 0.000 7.813 -0.000 0.000 14.572 total augmentation occupancy for first ion, spin component: 1 5.281 -1.937 0.000 0.000 -0.084 0.000 0.000 0.024 -1.937 0.838 0.000 0.000 0.039 -0.000 0.000 -0.008 0.000 0.000 2.801 -0.103 0.000 -0.624 0.028 0.000 0.000 0.000 -0.103 2.861 0.000 0.029 -0.644 0.000 -0.084 0.039 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0.00000 ------------------------------------------------------------------------------------- Total 0.3731185 0.3731185 0.4182770 0.0000000 -0.0000000 0.0000000 in kB 3.4373976 3.4373976 3.8534252 0.0000000 -0.0000000 0.0000000 external PRESSURE = 3.5760735 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 173.91 direct lattice vectors reciprocal lattice vectors 5.580746870 0.000000000 0.000000000 0.179187486 0.000000000 0.000000000 0.000000000 5.580746870 0.000000000 0.000000000 0.179187486 0.000000000 0.000000000 0.000000000 5.583969080 0.000000000 0.000000000 0.179084086 length of vectors 5.580746870 5.580746870 5.583969080 0.179187486 0.179187486 0.179084086 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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----------------------------------------------------------------------------------------------- 0.334E-05 -.334E-05 -.152E-11 0.000E+00 -.845E-13 0.178E-13 -.167E-15 0.139E-16 0.000E+00 -.296E-12 -.211E-12 -.284E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.05660 2.09278 2.09399 0.010713 0.000000 -0.000000 4.91933 2.09278 4.88597 -0.010713 0.000000 -0.000000 0.69759 3.45179 0.69800 0.000000 0.010713 -0.000000 0.69759 0.73377 3.48998 -0.000000 -0.010713 -0.000000 3.48797 3.45149 3.48998 0.000000 0.003809 0.000000 2.05631 4.88315 4.88597 0.003809 0.000000 -0.000000 3.48797 0.73407 0.69800 0.000000 -0.003809 0.000000 4.91963 4.88315 2.09399 -0.003809 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000003 -0.000003 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4795970354 eV energy without entropy= -39.4848519373 energy(sigma->0) = -39.48134867 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 13.2 % volume of typ 2: 17.5 % total charge # of ion s p d tot ------------------------------------------ 1 0.728 0.895 0.057 1.680 2 0.728 0.896 0.057 1.681 3 0.728 0.897 0.057 1.682 4 0.728 0.896 0.057 1.682 5 0.967 1.088 9.963 12.018 6 0.968 1.088 9.963 12.019 7 0.968 1.087 9.963 12.018 8 0.968 1.089 9.963 12.019 -------------------------------------------------- tot 6.78 7.94 40.08 54.80 total amount of memory used by VASP MPI-rank0 36935. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1244. kBytes fftplans : 1025. kBytes grid : 2156. kBytes one-center: 124. kBytes wavefun : 2386. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 25.570 User time (sec): 25.046 System time (sec): 0.524 Elapsed time (sec): 25.772 Maximum memory used (kb): 640720. Average memory used (kb): N/A Minor page faults: 79883 Major page faults: 0 Voluntary context switches: 623