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 23:26:29 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 = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 11 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. 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: Explicit k-points Read explcit list of k-points. Found 18 k-points: Following reciprocal coordinates: Coordinates Weight 0.461538 0.153846 0.090909 0.066667 0.076923 0.000000 0.454545 0.033333 0.307692 0.153846 0.363636 0.066667 0.384615 0.307692 0.090909 0.066667 0.461538 0.153846 0.181818 0.066667 0.307692 0.153846 0.454545 0.066667 0.384615 0.307692 0.000000 0.033333 0.384615 0.307692 0.181818 0.066667 0.461538 0.153846 0.272727 0.066667 0.384615 0.307692 0.272727 0.066667 0.461538 0.153846 0.363636 0.066667 0.384615 0.307692 0.363636 0.066667 0.461538 0.384615 0.000000 0.033333 0.461538 0.461538 0.090909 0.033333 0.461538 0.153846 0.454545 0.066667 0.384615 0.307692 0.454545 0.066667 0.461538 0.461538 0.181818 0.033333 0.461538 0.461538 0.272727 0.033333 Following cartesian coordinates: Coordinates Weight 0.094723 0.031574 0.013551 0.066667 0.015787 0.000000 0.067754 0.033333 0.063149 0.031574 0.054203 0.066667 0.078936 0.063149 0.013551 0.066667 0.094723 0.031574 0.027102 0.066667 0.063149 0.031574 0.067754 0.066667 0.078936 0.063149 0.000000 0.033333 0.078936 0.063149 0.027102 0.066667 0.094723 0.031574 0.040652 0.066667 0.078936 0.063149 0.040652 0.066667 0.094723 0.031574 0.054203 0.066667 0.078936 0.063149 0.054203 0.066667 0.094723 0.078936 0.000000 0.033333 0.094723 0.094723 0.013551 0.033333 0.094723 0.031574 0.067754 0.066667 0.078936 0.063149 0.067754 0.066667 0.094723 0.094723 0.027102 0.033333 0.094723 0.094723 0.040652 0.033333 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 18 k-points in BZ NKDIM = 18 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 = 11 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 = 0.1E-03 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 = 0 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 = F 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 remain constant 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 no mixing 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 WARNING: stress and forces are not correct (second derivative of E(xc) not defined) 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: Explicit k-points 0.09472277 0.03157426 0.01355083 0.067 0.01578713 0.00000000 0.06775415 0.033 0.06314851 0.03157426 0.05420332 0.067 0.07893564 0.06314851 0.01355083 0.067 0.09472277 0.03157426 0.02710166 0.067 0.06314851 0.03157426 0.06775415 0.067 0.07893564 0.06314851 0.00000000 0.033 0.07893564 0.06314851 0.02710166 0.067 0.09472277 0.03157426 0.04065249 0.067 0.07893564 0.06314851 0.04065249 0.067 0.09472277 0.03157426 0.05420332 0.067 0.07893564 0.06314851 0.05420332 0.067 0.09472277 0.07893564 0.00000000 0.033 0.09472277 0.09472277 0.01355083 0.033 0.09472277 0.03157426 0.06775415 0.067 0.07893564 0.06314851 0.06775415 0.067 0.09472277 0.09472277 0.02710166 0.033 0.09472277 0.09472277 0.04065249 0.033 k-points in reciprocal lattice and weights: Explicit k-points 0.46153800 0.15384600 0.09090900 0.067 0.07692300 0.00000000 0.45454500 0.033 0.30769200 0.15384600 0.36363600 0.067 0.38461500 0.30769200 0.09090900 0.067 0.46153800 0.15384600 0.18181800 0.067 0.30769200 0.15384600 0.45454500 0.067 0.38461500 0.30769200 0.00000000 0.033 0.38461500 0.30769200 0.18181800 0.067 0.46153800 0.15384600 0.27272700 0.067 0.38461500 0.30769200 0.27272700 0.067 0.46153800 0.15384600 0.36363600 0.067 0.38461500 0.30769200 0.36363600 0.067 0.46153800 0.38461500 0.00000000 0.033 0.46153800 0.46153800 0.09090900 0.033 0.46153800 0.15384600 0.45454500 0.067 0.38461500 0.30769200 0.45454500 0.067 0.46153800 0.46153800 0.18181800 0.033 0.46153800 0.46153800 0.27272700 0.033 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 : 0.4615 0.1538 0.0909 plane waves: 2890 k-point 2 : 0.0769 0.0000 0.4545 plane waves: 2869 k-point 3 : 0.3077 0.1538 0.3636 plane waves: 2895 k-point 4 : 0.3846 0.3077 0.0909 plane waves: 2891 k-point 5 : 0.4615 0.1538 0.1818 plane waves: 2894 k-point 6 : 0.3077 0.1538 0.4545 plane waves: 2898 k-point 7 : 0.3846 0.3077 0.0000 plane waves: 2886 k-point 8 : 0.3846 0.3077 0.1818 plane waves: 2894 k-point 9 : 0.4615 0.1538 0.2727 plane waves: 2897 k-point 10 : 0.3846 0.3077 0.2727 plane waves: 2904 k-point 11 : 0.4615 0.1538 0.3636 plane waves: 2893 k-point 12 : 0.3846 0.3077 0.3636 plane waves: 2910 k-point 13 : 0.4615 0.3846 0.0000 plane waves: 2906 k-point 14 : 0.4615 0.4615 0.0909 plane waves: 2900 k-point 15 : 0.4615 0.1538 0.4545 plane waves: 2895 k-point 16 : 0.3846 0.3077 0.4545 plane waves: 2918 k-point 17 : 0.4615 0.4615 0.1818 plane waves: 2904 k-point 18 : 0.4615 0.4615 0.2727 plane waves: 2901 maximum and minimum number of plane-waves per node : 2918 2869 maximum number of plane-waves: 2918 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 44804. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1362. kBytes fftplans : 1513. kBytes grid : 3207. kBytes one-center: 36. kBytes wavefun : 8686. kBytes initial charge density was supplied: number of electron 63.9999878 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 : 1440 total energy-change (2. order) : 0.3441741E+03 (-0.2852015E+04) number of electron 63.9999878 magnetization augmentation part 63.9999878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.95782002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.96364184 PAW double counting = 10263.95481696 -10210.63268814 entropy T*S EENTRO = -0.00771736 eigenvalues EBANDS = 44.71283639 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 344.17409852 eV energy without entropy = 344.18181588 energy(sigma->0) = 344.17667097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.4155273E+03 (-0.4051611E+03) number of electron 63.9999878 magnetization augmentation part 63.9999878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.95782002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.96364184 PAW double counting = 10263.95481696 -10210.63268814 entropy T*S EENTRO = 0.00212791 eigenvalues EBANDS = -370.82430676 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -71.35319935 eV energy without entropy = -71.35532726 energy(sigma->0) = -71.35390865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2349856E+02 (-0.2341285E+02) number of electron 63.9999878 magnetization augmentation part 63.9999878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.95782002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.96364184 PAW double counting = 10263.95481696 -10210.63268814 entropy T*S EENTRO = 0.02438991 eigenvalues EBANDS = -394.34512956 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.85176015 eV energy without entropy = -94.87615006 energy(sigma->0) = -94.85989012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.3439628E+00 (-0.3432169E+00) number of electron 63.9999878 magnetization augmentation part 63.9999878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.95782002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.96364184 PAW double counting = 10263.95481696 -10210.63268814 entropy T*S EENTRO = 0.02445714 eigenvalues EBANDS = -394.68915961 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.19572298 eV energy without entropy = -95.22018012 energy(sigma->0) = -95.20387536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.7156560E-02 (-0.7152865E-02) number of electron 63.9999878 magnetization augmentation part 63.9999878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.95782002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.96364184 PAW double counting = 10263.95481696 -10210.63268814 entropy T*S EENTRO = 0.02445515 eigenvalues EBANDS = -394.69631419 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.20287954 eV energy without entropy = -95.22733469 energy(sigma->0) = -95.21103126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2612344E-03 (-0.2611639E-03) number of electron 63.9999878 magnetization augmentation part 63.9999878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.95782002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.96364184 PAW double counting = 10263.95481696 -10210.63268814 entropy T*S EENTRO = 0.02445507 eigenvalues EBANDS = -394.69657535 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.20314078 eV energy without entropy = -95.22759585 energy(sigma->0) = -95.21129247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.7805510E-05 (-0.7804711E-05) number of electron 63.9999878 magnetization augmentation part 63.9999878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 87.97302548 Ewald energy TEWEN = -2415.20054983 -Hartree energ DENC = -1496.95782002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.96364184 PAW double counting = 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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 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- 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 ----------------------------------------------------------------------------------------------- -.525E+01 -.525E+01 -.172E-06 0.463E+01 0.463E+01 0.426E-13 0.432E+00 0.432E+00 0.000E+00 0.460E-01 0.460E-01 0.181E-12 -.525E+01 0.525E+01 -.194E-11 0.463E+01 -.463E+01 -.249E-13 0.432E+00 -.432E+00 0.000E+00 0.460E-01 -.460E-01 0.112E-11 0.525E+01 -.525E+01 -.177E-11 -.463E+01 0.463E+01 -.533E-14 -.432E+00 0.432E+00 0.000E+00 -.460E-01 0.460E-01 -.742E-12 0.525E+01 0.525E+01 0.172E-06 -.463E+01 -.463E+01 -.213E-13 -.432E+00 -.432E+00 0.000E+00 -.460E-01 -.460E-01 -.643E-12 0.118E+02 -.472E+02 -.806E+02 -.152E+02 0.614E+02 0.988E+02 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-.151E-05 0.151E-05 0.150E-11 -.355E-13 -.373E-13 -.284E-13 -.355E-14 -.311E-14 0.355E-14 -.611E-12 0.570E-13 0.797E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54249 1.54249 0.00000 -0.135884 -0.135884 0.000000 3.97874 0.89377 5.03156 -0.135884 0.135884 0.000000 0.89377 3.97874 1.67719 0.135884 -0.135884 0.000000 3.33003 3.33003 3.35437 0.135884 0.135884 0.000000 1.12984 0.67173 1.31143 0.071692 0.121639 -0.354059 3.56610 1.76452 3.72013 0.071692 -0.121639 0.354059 1.30641 3.10799 0.36576 -0.071692 0.121639 0.354059 3.74267 4.20078 4.66580 -0.071692 -0.121639 -0.354059 4.20078 3.74267 2.04294 -0.121639 -0.071692 0.354059 1.76452 3.56610 2.98861 -0.121639 0.071692 -0.354059 3.10799 1.30641 6.34298 0.121639 -0.071692 -0.354059 0.67173 1.12984 5.39731 0.121639 0.071692 0.354059 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000002 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.2031485808 eV energy without entropy= -95.2276036689 energy(sigma->0) = -95.21130028 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 14.4 % volume of typ 2: 8.2 % total charge # of ion s p d tot ------------------------------------------ 1 0.621 0.991 0.513 2.124 2 0.621 0.991 0.513 2.124 3 0.621 0.991 0.513 2.124 4 0.621 0.991 0.513 2.124 5 1.235 2.991 0.006 4.231 6 1.235 2.993 0.006 4.234 7 1.235 2.995 0.006 4.236 8 1.235 2.996 0.006 4.237 9 1.239 2.978 0.006 4.223 10 1.239 2.983 0.006 4.228 11 1.239 2.978 0.006 4.223 12 1.239 2.983 0.006 4.228 -------------------------------------------------- tot 12.38 27.86 2.10 42.34 total amount of memory used by VASP MPI-rank0 44804. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1362. kBytes fftplans : 1513. kBytes grid : 3207. kBytes one-center: 36. kBytes wavefun : 8686. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 94.908 User time (sec): 94.552 System time (sec): 0.356 Elapsed time (sec): 95.286 Maximum memory used (kb): 616668. Average memory used (kb): N/A Minor page faults: 73243 Major page faults: 0 Voluntary context switches: 12601