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 2024.09.30 10:13:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title 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 = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.474 0.212 0.494- 5 1.64 6 1.64 2 0.580 0.453 0.431- 6 1.64 8 1.64 3 0.319 0.355 0.663- 7 1.64 5 1.64 4 0.359 0.579 0.518- 7 1.65 8 1.65 5 0.335 0.214 0.580- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.611 0.294 0.453- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.296 0.518 0.657- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.504 0.598 0.443- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.336 0.104 0.680- 5 1.48 10 0.223 0.200 0.483- 5 1.48 11 0.663 0.238 0.325- 6 1.49 12 0.710 0.279 0.564- 6 1.49 13 0.151 0.547 0.659- 7 1.48 14 0.367 0.577 0.774- 7 1.49 15 0.319 0.912 0.469- 18 0.76 16 0.478 0.649 0.306- 8 1.48 17 0.591 0.689 0.522- 8 1.49 18 0.294 0.854 0.510- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474051850 0.212357290 0.494205970 0.580258380 0.452687090 0.430934160 0.319106060 0.355177780 0.662578380 0.358811740 0.579345470 0.518067770 0.334523000 0.214183980 0.580074550 0.611043780 0.293555080 0.453208660 0.296147420 0.517540670 0.657303250 0.504487410 0.597587700 0.442555220 0.336227540 0.104374980 0.679700510 0.222666090 0.199947270 0.483464290 0.662941480 0.238106850 0.324994460 0.709685420 0.278942770 0.564193960 0.150729070 0.547402340 0.659145480 0.367293810 0.577474720 0.773592310 0.319246780 0.911941530 0.468830980 0.477622080 0.649239470 0.305988590 0.590980230 0.689114260 0.522419780 0.294264000 0.853538540 0.509799470 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; 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 -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= -0.229E-26a.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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47405185 0.21235729 0.49420597 0.58025838 0.45268709 0.43093416 0.31910606 0.35517778 0.66257838 0.35881174 0.57934547 0.51806777 0.33452300 0.21418398 0.58007455 0.61104378 0.29355508 0.45320866 0.29614742 0.51754067 0.65730325 0.50448741 0.59758770 0.44255522 0.33622754 0.10437498 0.67970051 0.22266609 0.19994727 0.48346429 0.66294148 0.23810685 0.32499446 0.70968542 0.27894277 0.56419396 0.15072907 0.54740234 0.65914548 0.36729381 0.57747472 0.77359231 0.31924678 0.91194153 0.46883098 0.47762208 0.64923947 0.30598859 0.59098023 0.68911426 0.52241978 0.29426400 0.85353854 0.50979947 position of ions in cartesian coordinates (Angst): 4.74051850 2.12357290 4.94205970 5.80258380 4.52687090 4.30934160 3.19106060 3.55177780 6.62578380 3.58811740 5.79345470 5.18067770 3.34523000 2.14183980 5.80074550 6.11043780 2.93555080 4.53208660 2.96147420 5.17540670 6.57303250 5.04487410 5.97587700 4.42555220 3.36227540 1.04374980 6.79700510 2.22666090 1.99947270 4.83464290 6.62941480 2.38106850 3.24994460 7.09685420 2.78942770 5.64193960 1.50729070 5.47402340 6.59145480 3.67293810 5.77474720 7.73592310 3.19246780 9.11941530 4.68830980 4.77622080 6.49239470 3.05988590 5.90980230 6.89114260 5.22419780 2.94264000 8.53538540 5.09799470 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3748505E+03 (-0.1428527E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -2881.35162632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10906951 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00209635 eigenvalues EBANDS = -267.12594698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.85048691 eV energy without entropy = 374.84839056 energy(sigma->0) = 374.84978813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3711579E+03 (-0.3597075E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -2881.35162632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10906951 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00917870 eigenvalues EBANDS = -638.29094596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.69257029 eV energy without entropy = 3.68339159 energy(sigma->0) = 3.68951073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1001180E+03 (-0.9976478E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -2881.35162632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10906951 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01374995 eigenvalues EBANDS = -738.41356084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.42547335 eV energy without entropy = -96.43922330 energy(sigma->0) = -96.43005666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4812833E+01 (-0.4801547E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -2881.35162632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10906951 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01659998 eigenvalues EBANDS = -743.22924423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23830670 eV energy without entropy = -101.25490668 energy(sigma->0) = -101.24384003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9552931E-01 (-0.9548849E-01) number of electron 50.0000112 magnetization augmentation part 2.7050126 magnetization Broyden mixing: rms(total) = 0.22743E+01 rms(broyden)= 0.22734E+01 rms(prec ) = 0.27770E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -2881.35162632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10906951 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01636772 eigenvalues EBANDS = -743.32454127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33383601 eV energy without entropy = -101.35020373 energy(sigma->0) = -101.33929191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8683082E+01 (-0.3092468E+01) number of electron 50.0000095 magnetization augmentation part 2.1385752 magnetization Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01 rms(prec ) = 0.13235E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 1.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -2983.55047126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94494272 PAW double counting = 3163.04888699 -3101.44951271 entropy T*S EENTRO = 0.01813782 eigenvalues EBANDS = -637.78996508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65075394 eV energy without entropy = -92.66889176 energy(sigma->0) = -92.65679988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8645872E+00 (-0.1713337E+00) number of electron 50.0000093 magnetization augmentation part 2.0514064 magnetization Broyden mixing: rms(total) = 0.47945E+00 rms(broyden)= 0.47938E+00 rms(prec ) = 0.58290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1144 1.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3010.20836320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13652772 PAW double counting = 4892.98220568 -4831.51714464 entropy T*S EENTRO = 0.01588401 eigenvalues EBANDS = -612.32250388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78616674 eV energy without entropy = -91.80205075 energy(sigma->0) = -91.79146141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3734124E+00 (-0.5352236E-01) number of electron 50.0000093 magnetization augmentation part 2.0700481 magnetization Broyden mixing: rms(total) = 0.16332E+00 rms(broyden)= 0.16331E+00 rms(prec ) = 0.22247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1935 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3025.81456200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43265833 PAW double counting = 5663.67379514 -5602.22233430 entropy T*S EENTRO = 0.01417470 eigenvalues EBANDS = -597.62371377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41275433 eV energy without entropy = -91.42692903 energy(sigma->0) = -91.41747923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8302062E-01 (-0.1298260E-01) number of electron 50.0000092 magnetization augmentation part 2.0722528 magnetization Broyden mixing: rms(total) = 0.42163E-01 rms(broyden)= 0.42143E-01 rms(prec ) = 0.85333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5835 2.4551 1.0968 1.0968 1.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3041.61592274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43582080 PAW double counting = 5965.32460574 -5903.92788138 entropy T*S EENTRO = 0.01401517 eigenvalues EBANDS = -582.68759886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32973371 eV energy without entropy = -91.34374888 energy(sigma->0) = -91.33440543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.8824289E-02 (-0.4457771E-02) number of electron 50.0000092 magnetization augmentation part 2.0617637 magnetization Broyden mixing: rms(total) = 0.30171E-01 rms(broyden)= 0.30160E-01 rms(prec ) = 0.53081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 2.5135 2.5135 0.9559 1.1671 1.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3051.66012088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82946423 PAW double counting = 5978.70593490 -5917.32369345 entropy T*S EENTRO = 0.01436792 eigenvalues EBANDS = -573.01408972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32090942 eV energy without entropy = -91.33527734 energy(sigma->0) = -91.32569873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5020396E-02 (-0.1446593E-02) number of electron 50.0000092 magnetization augmentation part 2.0697471 magnetization Broyden mixing: rms(total) = 0.16183E-01 rms(broyden)= 0.16174E-01 rms(prec ) = 0.30659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6745 2.8273 1.9962 1.9962 0.9380 1.1445 1.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3052.85765482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72277974 PAW double counting = 5889.84349747 -5828.41101813 entropy T*S EENTRO = 0.01438017 eigenvalues EBANDS = -571.76514182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32592982 eV energy without entropy = -91.34030999 energy(sigma->0) = -91.33072321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2854261E-02 (-0.2785835E-03) number of electron 50.0000092 magnetization augmentation part 2.0696031 magnetization Broyden mixing: rms(total) = 0.11307E-01 rms(broyden)= 0.11306E-01 rms(prec ) = 0.19380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8490 3.9229 2.5503 2.1399 1.1671 1.1671 0.9368 1.0588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3055.85066614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82880834 PAW double counting = 5915.05840731 -5853.62545432 entropy T*S EENTRO = 0.01435358 eigenvalues EBANDS = -568.88146043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32878408 eV energy without entropy = -91.34313766 energy(sigma->0) = -91.33356861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3914699E-02 (-0.2945677E-03) number of electron 50.0000092 magnetization augmentation part 2.0655012 magnetization Broyden mixing: rms(total) = 0.60665E-02 rms(broyden)= 0.60601E-02 rms(prec ) = 0.97975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8094 4.1857 2.3690 2.3690 0.9669 1.1669 1.1669 1.1255 1.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3057.87924961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86453060 PAW double counting = 5921.67663453 -5860.24798463 entropy T*S EENTRO = 0.01442084 eigenvalues EBANDS = -566.88827806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33269878 eV energy without entropy = -91.34711962 energy(sigma->0) = -91.33750572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2948285E-02 (-0.7925311E-04) number of electron 50.0000092 magnetization augmentation part 2.0671974 magnetization Broyden mixing: rms(total) = 0.23192E-02 rms(broyden)= 0.23167E-02 rms(prec ) = 0.48058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9992 5.8349 2.7136 2.4360 1.7834 1.1133 1.1133 0.9257 1.0364 1.0364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3057.97504165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84918020 PAW double counting = 5919.11706815 -5857.68501707 entropy T*S EENTRO = 0.01447316 eigenvalues EBANDS = -566.78353741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33564706 eV energy without entropy = -91.35012022 energy(sigma->0) = -91.34047145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1847086E-02 (-0.2096037E-04) number of electron 50.0000092 magnetization augmentation part 2.0671289 magnetization Broyden mixing: rms(total) = 0.18815E-02 rms(broyden)= 0.18810E-02 rms(prec ) = 0.31763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9568 6.1743 2.7720 2.1503 2.1503 0.9505 0.9505 1.1457 1.1457 1.0643 1.0643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3058.20025855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84991309 PAW double counting = 5920.15338332 -5858.72336856 entropy T*S EENTRO = 0.01448110 eigenvalues EBANDS = -566.55887212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33749415 eV energy without entropy = -91.35197525 energy(sigma->0) = -91.34232118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8620687E-03 (-0.1052572E-04) number of electron 50.0000092 magnetization augmentation part 2.0673214 magnetization Broyden mixing: rms(total) = 0.10469E-02 rms(broyden)= 0.10461E-02 rms(prec ) = 0.18634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0710 7.0082 3.3768 2.5640 2.0514 1.5713 0.9433 0.9433 1.1166 1.1166 1.0448 1.0448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3058.10983043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84205739 PAW double counting = 5917.19392001 -5855.76257888 entropy T*S EENTRO = 0.01444275 eigenvalues EBANDS = -566.64359462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33835622 eV energy without entropy = -91.35279897 energy(sigma->0) = -91.34317047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.5477664E-03 (-0.6426344E-05) number of electron 50.0000092 magnetization augmentation part 2.0669850 magnetization Broyden mixing: rms(total) = 0.10925E-02 rms(broyden)= 0.10922E-02 rms(prec ) = 0.14573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 7.1356 3.4442 2.5366 2.1535 1.6447 1.1283 1.1283 0.9745 0.9745 0.9425 0.9425 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3058.15403731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84493969 PAW double counting = 5919.28023358 -5857.84964736 entropy T*S EENTRO = 0.01444078 eigenvalues EBANDS = -566.60206094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33890398 eV energy without entropy = -91.35334477 energy(sigma->0) = -91.34371758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.8708490E-04 (-0.8145357E-06) number of electron 50.0000092 magnetization augmentation part 2.0670658 magnetization Broyden mixing: rms(total) = 0.56822E-03 rms(broyden)= 0.56812E-03 rms(prec ) = 0.80577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1041 7.4466 4.1845 2.5637 2.5637 1.8458 1.1490 1.1490 1.1755 1.1755 1.0944 1.0944 0.9558 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3058.12478504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84330599 PAW double counting = 5918.14117487 -5856.71025724 entropy T*S EENTRO = 0.01445400 eigenvalues EBANDS = -566.63011121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33899107 eV energy without entropy = -91.35344507 energy(sigma->0) = -91.34380907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.1422791E-03 (-0.3371846E-05) number of electron 50.0000092 magnetization augmentation part 2.0669862 magnetization Broyden mixing: rms(total) = 0.62911E-03 rms(broyden)= 0.62838E-03 rms(prec ) = 0.80451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0365 7.6029 4.4183 2.5708 2.5708 1.8670 1.1334 1.1334 1.1558 1.1558 1.2253 0.9626 0.9626 0.9072 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3058.10789978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84293244 PAW double counting = 5917.45257907 -5856.02180266 entropy T*S EENTRO = 0.01446771 eigenvalues EBANDS = -566.64663770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33913335 eV energy without entropy = -91.35360106 energy(sigma->0) = -91.34395592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6395097E-05 (-0.2067185E-06) number of electron 50.0000092 magnetization augmentation part 2.0669862 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.49207638 -Hartree energ DENC = -3058.11488100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84333778 PAW double counting = 5917.82624684 -5856.39549012 entropy T*S EENTRO = 0.01445943 eigenvalues EBANDS = -566.64004026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33913974 eV energy without entropy = -91.35359917 energy(sigma->0) = -91.34395955 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6900 2 -79.7302 3 -79.7189 4 -79.6959 5 -93.1056 6 -93.1564 7 -93.1520 8 -93.1710 9 -39.6626 10 -39.6391 11 -39.6637 12 -39.6110 13 -39.7444 14 -39.6840 15 -40.4054 16 -39.7202 17 -39.6715 18 -40.4130 E-fermi : -5.6944 XC(G=0): -2.5865 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3271 2.00000 2 -23.7936 2.00000 3 -23.7854 2.00000 4 -23.2345 2.00000 5 -14.3192 2.00000 6 -13.1735 2.00000 7 -12.9856 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0.359E+01 0.722E+01 0.899E+01 -.110E-02 -.180E-03 0.506E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74052 2.12357 4.94206 0.171958 -0.024196 -0.111177 5.80258 4.52687 4.30934 0.044509 0.097292 -0.056251 3.19106 3.55178 6.62578 -0.037463 0.031892 0.124832 3.58812 5.79345 5.18068 0.048971 0.058281 -0.033696 3.34523 2.14184 5.80075 -0.064673 0.001254 0.018111 6.11044 2.93555 4.53209 0.007191 -0.047772 0.043928 2.96147 5.17541 6.57303 0.065468 0.016598 -0.022069 5.04487 5.97588 4.42555 -0.058755 -0.104772 0.082826 3.36228 1.04375 6.79701 0.028303 -0.018455 0.021915 2.22666 1.99947 4.83464 -0.079694 -0.025680 -0.031787 6.62941 2.38107 3.24994 -0.059840 -0.010194 0.081847 7.09685 2.78943 5.64194 -0.003066 0.015729 -0.055036 1.50729 5.47402 6.59145 -0.017832 0.019992 -0.023740 3.67294 5.77475 7.73592 -0.028443 -0.026681 0.024455 3.19247 9.11942 4.68831 -0.053256 -0.116107 0.069251 4.77622 6.49239 3.05989 0.008058 0.013063 0.010128 5.90980 6.89114 5.22420 -0.023755 -0.008512 -0.037219 2.94264 8.53539 5.09799 0.052319 0.128266 -0.106317 ----------------------------------------------------------------------------------- total drift: -0.023118 -0.020584 0.007650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3391397435 eV energy without entropy= -91.3535991746 energy(sigma->0) = -91.34395955 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.217 2 1.231 2.987 0.004 4.222 3 1.235 2.978 0.005 4.218 4 1.238 2.966 0.005 4.210 5 0.673 0.960 0.311 1.944 6 0.670 0.953 0.309 1.931 7 0.673 0.959 0.306 1.938 8 0.672 0.953 0.304 1.929 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 147.175 User time (sec): 146.419 System time (sec): 0.756 Elapsed time (sec): 147.333 Maximum memory used (kb): 881236. Average memory used (kb): N/A Minor page faults: 153570 Major page faults: 0 Voluntary context switches: 2304