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 23:23:03 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) (SiO2)4 (P4_12_12) ~ (COD PREC = Normal ENCUT = 400.000 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 0.73 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 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 O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) POSCAR: (Electronics) (SiO2)4 (P4_12_12) ~ (COD 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 0.317 0.317 0.000- 7 1.62 11 1.62 5 1.63 12 1.63 2 0.817 0.183 0.750- 8 1.62 12 1.62 11 1.63 6 1.63 3 0.183 0.817 0.250- 5 1.62 9 1.62 7 1.63 10 1.63 4 0.683 0.683 0.500- 6 1.62 10 1.62 9 1.63 8 1.63 5 0.232 0.138 0.195- 3 1.62 1 1.63 6 0.732 0.362 0.555- 4 1.62 2 1.63 7 0.268 0.638 0.055- 1 1.62 3 1.63 8 0.768 0.862 0.695- 2 1.62 4 1.63 9 0.862 0.768 0.305- 3 1.62 4 1.63 10 0.362 0.732 0.445- 4 1.62 3 1.63 11 0.638 0.268 0.945- 1 1.62 2 1.63 12 0.138 0.232 0.805- 2 1.62 1 1.63 LATTYP: Found a simple tetragonal cell. ALAT = 4.8725136300 C/A-ratio = 1.3768540900 Lattice vectors: A1 = ( 4.8725136300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.8725136300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 6.7087403200) 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 2 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_2 . 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 2 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_2 . The point group associated with its full space group is D_4 . Subroutine INISYM returns: Found 8 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 159.2748 direct lattice vectors reciprocal lattice vectors 4.872513630 0.000000000 0.000000000 0.205232879 0.000000000 0.000000000 0.000000000 4.872513630 0.000000000 0.000000000 0.205232879 0.000000000 0.000000000 0.000000000 6.708740320 0.000000000 0.000000000 0.149059280 length of vectors 4.872513630 4.872513630 6.708740320 0.205232879 0.205232879 0.149059280 position of ions in fractional coordinates (direct lattice) 0.316569000 0.316569000 0.000000000 0.816569000 0.183431000 0.750000000 0.183431000 0.816569000 0.250000000 0.683431000 0.683431000 0.500000000 0.231881170 0.137861760 0.195480630 0.731881170 0.362138240 0.554519370 0.268118830 0.637861760 0.054519370 0.768118830 0.862138240 0.695480630 0.862138240 0.768118830 0.304519370 0.362138240 0.731881170 0.445480630 0.637861760 0.268118830 0.945480630 0.137861760 0.231881170 0.804519370 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 9 9 10 10 11 11 12 12 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.068410960 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.068410960 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.074529640 0.000000000 0.000000000 0.500000000 Length of vectors 0.068410960 0.068410960 0.074529640 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 0.500000 1.000000 0.333333 0.000000 0.500000 4.000000 0.333333 0.333333 0.500000 4.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.068411 0.000000 0.000000 4.000000 0.068411 0.068411 0.000000 4.000000 0.000000 0.000000 0.074530 1.000000 0.068411 0.000000 0.074530 4.000000 0.068411 0.068411 0.074530 4.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 40 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 20736 max r-space proj IRMAX = 1484 max aug-charges IRDMAX= 4552 dimension x,y,z NGX = 24 NGY = 24 NGZ = 36 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 72 support grid NGXF= 48 NGYF= 48 NGZF= 72 ions per type = 4 8 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.92 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.84 a.u. SYSTEM = (Electronics) (SiO2)4 (P4_12_12) ~ (COD POSCAR = (Electronics) (SiO2)4 (P4_12_12) ~ (COD 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 = 400.0 eV 29.40 Ry 5.42 a.u. 7.95 7.95 10.94*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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= -0.543E-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 16.00 Ionic Valenz ZVAL = 4.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 virtual crystal weights VCA = 1.00 1.00 NELECT = 64.0000 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 = 0.63E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 13.27 89.57 Fermi-wavevector in a.u.,A,eV,Ry = 1.208052 2.282888 19.856216 1.459391 Thomas-Fermi vector in A = 2.343672 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 : 400.00 volume of cell : 159.27 direct lattice vectors reciprocal lattice vectors 4.872513630 0.000000000 0.000000000 0.205232879 0.000000000 0.000000000 0.000000000 4.872513630 0.000000000 0.000000000 0.205232879 0.000000000 0.000000000 0.000000000 6.708740320 0.000000000 0.000000000 0.149059280 length of vectors 4.872513630 4.872513630 6.708740320 0.205232879 0.205232879 0.149059280 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.056 0.06841096 0.00000000 0.00000000 0.222 0.06841096 0.06841096 0.00000000 0.222 0.00000000 0.00000000 0.07452964 0.056 0.06841096 0.00000000 0.07452964 0.222 0.06841096 0.06841096 0.07452964 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.056 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.00000000 0.50000000 0.056 0.33333333 0.00000000 0.50000000 0.222 0.33333333 0.33333333 0.50000000 0.222 position of ions in fractional coordinates (direct lattice) 0.31656900 0.31656900 0.00000000 0.81656900 0.18343100 0.75000000 0.18343100 0.81656900 0.25000000 0.68343100 0.68343100 0.50000000 0.23188117 0.13786176 0.19548063 0.73188117 0.36213824 0.55451937 0.26811883 0.63786176 0.05451937 0.76811883 0.86213824 0.69548063 0.86213824 0.76811883 0.30451937 0.36213824 0.73188117 0.44548063 0.63786176 0.26811883 0.94548063 0.13786176 0.23188117 0.80451937 position of ions in cartesian coordinates (Angst): 1.54248677 1.54248677 0.00000000 3.97874358 0.89377005 5.03155524 0.89377005 3.97874358 1.67718508 3.33002686 3.33002686 3.35437016 1.12984416 0.67173330 1.31142878 3.56610098 1.76452351 3.72012646 1.30641265 3.10799012 0.36575630 3.74266947 4.20078033 4.66579894 4.20078033 3.74266947 2.04294138 1.76452351 3.56610098 2.98861386 3.10799012 1.30641265 6.34298402 0.67173330 1.12984416 5.39731154 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2909 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2888 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2885 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 2862 k-point 5 : 0.3333 0.0000 0.5000 plane waves: 2884 k-point 6 : 0.3333 0.3333 0.5000 plane waves: 2916 maximum and minimum number of plane-waves per node : 2916 2862 maximum number of plane-waves: 2916 maximum index in each direction: IXMAX= 7 IYMAX= 7 IZMAX= 10 IXMIN= -8 IYMIN= -8 IZMIN= -11 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 32 to avoid them WARNING: aliasing errors must be expected set NGY to 32 to avoid them WARNING: aliasing errors must be expected set NGZ to 48 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 39009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1362. kBytes fftplans : 1513. kBytes grid : 3207. kBytes one-center: 36. kBytes wavefun : 2891. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 21 (NGX = 48 NGY = 48 NGZ = 72) gives a total of 4725 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1399 Maximum index for augmentation-charges 1066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.327 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.3688280E+03 (-0.2968522E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1324.15103735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.23591066 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.01242221 eigenvalues EBANDS = -94.39413130 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.82795505 eV energy without entropy = 368.81553284 energy(sigma->0) = 368.82381432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4492143E+03 (-0.4371591E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1324.15103735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.23591066 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.01084424 eigenvalues EBANDS = -543.60688020 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.38637182 eV energy without entropy = -80.39721605 energy(sigma->0) = -80.38998656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2620619E+02 (-0.2610160E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1324.15103735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.23591066 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.02900730 eigenvalues EBANDS = -569.83122898 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.59255753 eV energy without entropy = -106.62156483 energy(sigma->0) = -106.60222663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.3544860E+00 (-0.3536454E+00) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1324.15103735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.23591066 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.02894889 eigenvalues EBANDS = -570.18565660 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.94704357 eV energy without entropy = -106.97599245 energy(sigma->0) = -106.95669320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.7529521E-02 (-0.7527495E-02) number of electron 63.9999853 magnetization augmentation part 5.8410712 magnetization Broyden mixing: rms(total) = 0.28401E+01 rms(broyden)= 0.28380E+01 rms(prec ) = 0.39029E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1324.15103735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.23591066 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.02894860 eigenvalues EBANDS = -570.19318584 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.95457309 eV energy without entropy = -106.98352169 energy(sigma->0) = -106.96422262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.1211225E+02 (-0.5113823E+01) number of electron 63.9999877 magnetization augmentation part 4.7293516 magnetization Broyden mixing: rms(total) = 0.13359E+01 rms(broyden)= 0.13351E+01 rms(prec ) = 0.14471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 1.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1464.61799831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 197.67157666 PAW double counting = 5515.77049759 -5462.37514697 entropy T*S EENTRO = 0.03101933 eigenvalues EBANDS = -424.46329812 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.84232096 eV energy without entropy = -94.87334029 energy(sigma->0) = -94.85266074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.3723214E-01 (-0.1506215E+00) number of electron 63.9999878 magnetization augmentation part 4.6451928 magnetization Broyden mixing: rms(total) = 0.50467E+00 rms(broyden)= 0.50459E+00 rms(prec ) = 0.58986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.2763 1.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1482.17868238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 198.88546786 PAW double counting = 8049.15696713 -7995.75772416 entropy T*S EENTRO = 0.03120023 eigenvalues EBANDS = -408.15781065 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.87955310 eV energy without entropy = -94.91075334 energy(sigma->0) = -94.88995318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.4321273E-02 (-0.7375186E-02) number of electron 63.9999878 magnetization augmentation part 4.6702322 magnetization Broyden mixing: rms(total) = 0.18707E+00 rms(broyden)= 0.18707E+00 rms(prec ) = 0.23025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 1.0821 1.0821 2.5659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1488.10275291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.31467911 PAW double counting = 9462.97712342 -9409.59480477 entropy T*S EENTRO = 0.03119471 eigenvalues EBANDS = -402.65034279 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.88387438 eV energy without entropy = -94.91506908 energy(sigma->0) = -94.89427261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1551239E-01 (-0.3252871E-02) number of electron 63.9999878 magnetization augmentation part 4.6641949 magnetization Broyden mixing: rms(total) = 0.36759E-01 rms(broyden)= 0.36754E-01 rms(prec ) = 0.39188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7891 1.0541 1.0541 2.5241 2.5241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.31281613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.92321455 PAW double counting = 10474.39646431 -10421.08586415 entropy T*S EENTRO = 0.03123121 eigenvalues EBANDS = -394.99264542 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.89938677 eV energy without entropy = -94.93061798 energy(sigma->0) = -94.90979717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1960216E-02 (-0.3981561E-03) number of electron 63.9999878 magnetization augmentation part 4.6564192 magnetization Broyden mixing: rms(total) = 0.11019E-01 rms(broyden)= 0.11009E-01 rms(prec ) = 0.15296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7012 2.8810 2.4525 1.1016 1.1016 0.9694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1497.28295423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.98717071 PAW double counting = 10285.01664259 -10231.70761019 entropy T*S EENTRO = 0.03124017 eigenvalues EBANDS = -394.08686489 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.90134699 eV energy without entropy = -94.93258715 energy(sigma->0) = -94.91176038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.5579076E-04 (-0.1124033E-03) number of electron 63.9999878 magnetization augmentation part 4.6617855 magnetization Broyden mixing: rms(total) = 0.15025E-02 rms(broyden)= 0.14874E-02 rms(prec ) = 0.20417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5840 2.8327 2.4706 1.2285 1.0848 1.0848 0.8025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.84896088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.95795257 PAW double counting = 10263.61551420 -10210.29171897 entropy T*S EENTRO = 0.03123219 eigenvalues EBANDS = -394.50633916 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.90129119 eV energy without entropy = -94.93252338 energy(sigma->0) = -94.91170192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.7659745E-05 (-0.2948568E-05) number of electron 63.9999878 magnetization augmentation part 4.6617855 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.88041229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.95912992 PAW double counting = 10260.97591512 -10207.65295854 entropy T*S EENTRO = 0.03123249 eigenvalues EBANDS = -394.47523441 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.90129885 eV energy without entropy = -94.93253134 energy(sigma->0) = -94.91170968 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.0048 2 -87.0048 3 -87.0048 4 -87.0048 5 -72.9418 6 -72.9418 7 -72.9418 8 -72.9418 9 -72.9418 10 -72.9418 11 -72.9418 12 -72.9418 E-fermi : 0.6179 XC(G=0): -8.9149 alpha+bet : -9.7847 k-point 1 : 0.0000 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37 10.6446 0.00000 38 10.6446 0.00000 39 10.6704 0.00000 40 10.6704 0.00000 k-point 6 : 0.3333 0.3333 0.5000 band No. band energies occupation 1 -18.1146 2.00000 2 -18.1146 2.00000 3 -17.3904 2.00000 4 -17.3904 2.00000 5 -16.6774 2.00000 6 -16.6774 2.00000 7 -16.6640 2.00000 8 -16.6640 2.00000 9 -7.1978 2.00000 10 -7.1978 2.00000 11 -5.8451 2.00000 12 -5.8451 2.00000 13 -4.3603 2.00000 14 -4.3603 2.00000 15 -4.2719 2.00000 16 -4.2719 2.00000 17 -2.4782 2.00000 18 -2.4782 2.00000 19 -1.9311 2.00000 20 -1.9311 2.00000 21 -1.7440 2.00000 22 -1.7440 2.00000 23 -1.0587 2.00000 24 -1.0587 2.00000 25 -0.6940 2.00000 26 -0.6940 2.00000 27 -0.5893 2.00000 28 -0.5893 2.00000 29 -0.0980 2.00001 30 -0.0980 2.00001 31 0.3781 2.07070 32 0.3781 2.07070 33 9.0077 0.00000 34 9.0077 0.00000 35 10.1466 0.00000 36 10.1466 0.00000 37 10.4682 0.00000 38 10.4682 0.00000 39 10.6798 0.00000 40 10.6800 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 18.821 26.262 0.001 0.000 0.001 0.002 0.000 0.002 26.262 36.649 0.002 0.000 0.002 0.003 0.000 0.003 0.001 0.002 4.225 0.000 0.000 7.877 0.000 0.000 0.000 0.000 0.000 4.226 -0.000 0.000 7.878 -0.000 0.001 0.002 0.000 -0.000 4.225 0.000 -0.000 7.877 0.002 0.003 7.877 0.000 0.000 14.695 0.000 0.000 0.000 0.000 0.000 7.878 -0.000 0.000 14.698 -0.000 0.002 0.003 0.000 -0.000 7.877 0.000 -0.000 14.695 total augmentation occupancy for first ion, spin component: 1 13.337 -7.069 0.077 0.000 0.077 -0.028 0.000 -0.028 -7.069 3.884 -0.059 0.000 -0.059 0.019 0.000 0.019 0.077 -0.059 6.044 0.083 -0.032 -1.986 -0.029 0.012 0.000 0.000 0.083 6.280 -0.083 -0.030 -2.090 0.030 0.077 -0.059 -0.032 -0.083 6.044 0.012 0.029 -1.986 -0.028 0.019 -1.986 -0.030 0.012 0.674 0.011 -0.005 0.000 0.000 -0.029 -2.090 0.029 0.011 0.716 -0.011 -0.028 0.019 0.012 0.030 -1.986 -0.005 -0.011 0.674 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 87.97303 87.97303 87.97303 Ewald -807.35625 -807.35625 -800.49292 0.00000 -0.00000 -0.00000 Hartree 505.77128 505.77128 485.52283 -0.00000 -0.00000 -0.00000 E(xc) -299.72664 -299.72664 -299.57455 -0.00000 0.00000 0.00000 Local -655.01069 -655.01069 -635.03073 -0.00000 -0.00000 0.00000 n-local -69.78776 -69.76107 -69.97110 0.03210 0.00000 0.00000 augment 35.78813 35.78813 35.50826 0.00000 -0.00000 0.00000 Kinetic 1199.85098 1201.20466 1193.95295 -0.21443 0.00003 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8077349 -1.8077349 -2.1122369 0.0000000 0.0000000 0.0000000 in kB -18.1843687 -18.1843687 -21.2474147 0.0000000 0.0000000 0.0000000 external PRESSURE = -19.2053840 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 159.27 direct lattice vectors reciprocal lattice vectors 4.872513630 0.000000000 0.000000000 0.205232879 0.000000000 0.000000000 0.000000000 4.872513630 0.000000000 0.000000000 0.205232879 0.000000000 0.000000000 0.000000000 6.708740320 0.000000000 0.000000000 0.149059280 length of vectors 4.872513630 4.872513630 6.708740320 0.205232879 0.205232879 0.149059280 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.152E+02 -.988E+02 0.144E+02 -.360E+01 0.193E+02 -.642E-03 0.391E-03 -.307E-02 0.470E+02 0.117E+02 -.795E+02 -.614E+02 -.152E+02 0.988E+02 0.144E+02 0.360E+01 -.193E+02 -.642E-03 -.391E-03 0.307E-02 -.470E+02 -.117E+02 -.795E+02 0.614E+02 0.152E+02 0.988E+02 -.144E+02 -.360E+01 -.193E+02 0.642E-03 0.391E-03 0.307E-02 -.470E+02 0.117E+02 0.795E+02 0.614E+02 -.152E+02 -.988E+02 -.144E+02 0.360E+01 0.193E+02 0.642E-03 -.391E-03 -.307E-02 ----------------------------------------------------------------------------------------------- -.154E-05 0.154E-05 0.149E-11 -.355E-13 -.373E-13 -.284E-13 0.000E+00 -.133E-14 0.355E-14 -.713E-13 -.936E-13 -.601E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54249 1.54249 0.00000 -0.002327 -0.002327 -0.000000 3.97874 0.89377 5.03156 -0.002327 0.002327 -0.000000 0.89377 3.97874 1.67719 0.002327 -0.002327 -0.000000 3.33003 3.33003 3.35437 0.002327 0.002327 -0.000000 1.12984 0.67173 1.31143 0.009101 -0.012811 -0.002482 3.56610 1.76452 3.72013 0.009101 0.012811 0.002482 1.30641 3.10799 0.36576 -0.009101 -0.012811 0.002482 3.74267 4.20078 4.66580 -0.009101 0.012811 -0.002482 4.20078 3.74267 2.04294 0.012811 -0.009101 0.002482 1.76452 3.56610 2.98861 0.012811 0.009101 -0.002482 3.10799 1.30641 6.34298 -0.012811 -0.009101 -0.002482 0.67173 1.12984 5.39731 -0.012811 0.009101 0.002482 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000002 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -94.9012988547 eV energy without entropy= -94.9325313429 energy(sigma->0) = -94.91170968 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 14.4 % volume of typ 2: 8.2 % total charge # of ion s p d tot ------------------------------------------ 1 0.623 0.984 0.514 2.121 2 0.623 0.984 0.514 2.121 3 0.623 0.984 0.514 2.121 4 0.623 0.984 0.514 2.121 5 1.234 2.999 0.006 4.238 6 1.234 3.000 0.006 4.239 7 1.234 3.000 0.006 4.239 8 1.234 2.999 0.006 4.238 9 1.237 2.986 0.006 4.229 10 1.237 2.987 0.006 4.230 11 1.237 2.987 0.006 4.230 12 1.237 2.986 0.006 4.229 -------------------------------------------------- tot 12.37 27.88 2.10 42.36 total amount of memory used by VASP MPI-rank0 39009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1362. kBytes fftplans : 1513. kBytes grid : 3207. kBytes one-center: 36. kBytes wavefun : 2891. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 19.273 User time (sec): 18.474 System time (sec): 0.799 Elapsed time (sec): 19.610 Maximum memory used (kb): 625452. Average memory used (kb): N/A Minor page faults: 74384 Major page faults: 0 Voluntary context switches: 8539