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 10:10:43 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 0.213 0.494- 5 1.64 6 1.64 2 0.581 0.453 0.431- 6 1.64 8 1.64 3 0.319 0.355 0.663- 5 1.64 7 1.64 4 0.359 0.579 0.519- 7 1.65 8 1.65 5 0.334 0.214 0.580- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.611 0.293 0.453- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.296 0.517 0.658- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.505 0.597 0.443- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.336 0.104 0.679- 5 1.48 10 0.223 0.201 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 0.548 0.659- 7 1.49 14 0.367 0.577 0.774- 7 1.49 15 0.319 0.913 0.469- 18 0.76 16 0.478 0.649 0.306- 8 1.49 17 0.591 0.689 0.522- 8 1.49 18 0.293 0.853 0.508- 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) 0.474082720 0.212563190 0.494115480 0.580970010 0.452782310 0.430746410 0.318709310 0.354769950 0.662920580 0.359347790 0.579008410 0.518571810 0.334364170 0.214169850 0.579927030 0.610920430 0.293379860 0.453277150 0.296235550 0.517203750 0.657609880 0.504746560 0.597235450 0.442845040 0.336091300 0.104424750 0.679091800 0.222773690 0.200580770 0.483366650 0.663044440 0.238038800 0.325130000 0.709667530 0.279074780 0.564078320 0.150866640 0.547655470 0.659304190 0.367315900 0.577252030 0.773871880 0.318940530 0.912577450 0.469241660 0.477689350 0.649294800 0.306252410 0.591231430 0.689157550 0.522270980 0.293088790 0.853348600 0.508436520 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) 0.47408272 0.21256319 0.49411548 0.58097001 0.45278231 0.43074641 0.31870931 0.35476995 0.66292058 0.35934779 0.57900841 0.51857181 0.33436417 0.21416985 0.57992703 0.61092043 0.29337986 0.45327715 0.29623555 0.51720375 0.65760988 0.50474656 0.59723545 0.44284504 0.33609130 0.10442475 0.67909180 0.22277369 0.20058077 0.48336665 0.66304444 0.23803880 0.32513000 0.70966753 0.27907478 0.56407832 0.15086664 0.54765547 0.65930419 0.36731590 0.57725203 0.77387188 0.31894053 0.91257745 0.46924166 0.47768935 0.64929480 0.30625241 0.59123143 0.68915755 0.52227098 0.29308879 0.85334860 0.50843652 position of ions in cartesian coordinates (Angst): 4.74082720 2.12563190 4.94115480 5.80970010 4.52782310 4.30746410 3.18709310 3.54769950 6.62920580 3.59347790 5.79008410 5.18571810 3.34364170 2.14169850 5.79927030 6.10920430 2.93379860 4.53277150 2.96235550 5.17203750 6.57609880 5.04746560 5.97235450 4.42845040 3.36091300 1.04424750 6.79091800 2.22773690 2.00580770 4.83366650 6.63044440 2.38038800 3.25130000 7.09667530 2.79074780 5.64078320 1.50866640 5.47655470 6.59304190 3.67315900 5.77252030 7.73871880 3.18940530 9.12577450 4.69241660 4.77689350 6.49294800 3.06252410 5.91231430 6.89157550 5.22270980 2.93088790 8.53348600 5.08436520 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1346 Maximum index for augmentation-charges 4062 (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) : 0.3749956E+03 (-0.1428655E+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 = 1090.44159235 -Hartree energ DENC = -2881.03079031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12157557 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00221136 eigenvalues EBANDS = -267.26377357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.99563340 eV energy without entropy = 374.99342205 energy(sigma->0) = 374.99489628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3713144E+03 (-0.3598622E+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 = 1090.44159235 -Hartree energ DENC = -2881.03079031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12157557 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00926887 eigenvalues EBANDS = -638.58521439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.68125010 eV energy without entropy = 3.67198123 energy(sigma->0) = 3.67816048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1001197E+03 (-0.9976521E+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 = 1090.44159235 -Hartree energ DENC = -2881.03079031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12157557 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01366796 eigenvalues EBANDS = -738.70933811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.43847454 eV energy without entropy = -96.45214249 energy(sigma->0) = -96.44303052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4807394E+01 (-0.4796072E+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 = 1090.44159235 -Hartree energ DENC = -2881.03079031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12157557 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01642924 eigenvalues EBANDS = -743.51949326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24586841 eV energy without entropy = -101.26229765 energy(sigma->0) = -101.25134482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9502037E-01 (-0.9498341E-01) number of electron 50.0000110 magnetization augmentation part 2.7051039 magnetization Broyden mixing: rms(total) = 0.22763E+01 rms(broyden)= 0.22754E+01 rms(prec ) = 0.27787E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -2881.03079031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12157557 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01619904 eigenvalues EBANDS = -743.61428344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34088878 eV energy without entropy = -101.35708782 energy(sigma->0) = -101.34628846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8687100E+01 (-0.3090086E+01) number of electron 50.0000094 magnetization augmentation part 2.1388420 magnetization Broyden mixing: rms(total) = 0.11928E+01 rms(broyden)= 0.11925E+01 rms(prec ) = 0.13248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1930 1.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -2983.20435697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96052683 PAW double counting = 3166.06376873 -3104.46579989 entropy T*S EENTRO = 0.01778724 eigenvalues EBANDS = -638.10245855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65378907 eV energy without entropy = -92.67157631 energy(sigma->0) = -92.65971815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8672361E+00 (-0.1714461E+00) number of electron 50.0000091 magnetization augmentation part 2.0515714 magnetization Broyden mixing: rms(total) = 0.47955E+00 rms(broyden)= 0.47949E+00 rms(prec ) = 0.58290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.1145 1.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3009.89758731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.15752582 PAW double counting = 4901.62166980 -4840.15909230 entropy T*S EENTRO = 0.01562279 eigenvalues EBANDS = -612.60143529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78655294 eV energy without entropy = -91.80217573 energy(sigma->0) = -91.79176054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3734976E+00 (-0.5369089E-01) number of electron 50.0000091 magnetization augmentation part 2.0702122 magnetization Broyden mixing: rms(total) = 0.16309E+00 rms(broyden)= 0.16308E+00 rms(prec ) = 0.22206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.1934 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3025.49308180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45526724 PAW double counting = 5675.52024850 -5614.07170473 entropy T*S EENTRO = 0.01398200 eigenvalues EBANDS = -597.91451010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41305534 eV energy without entropy = -91.42703734 energy(sigma->0) = -91.41771601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8249283E-01 (-0.1298051E-01) number of electron 50.0000091 magnetization augmentation part 2.0725682 magnetization Broyden mixing: rms(total) = 0.42127E-01 rms(broyden)= 0.42107E-01 rms(prec ) = 0.85178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 2.4512 1.0980 1.0980 1.6800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3041.25334344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45682226 PAW double counting = 5977.57565808 -5916.18180680 entropy T*S EENTRO = 0.01380975 eigenvalues EBANDS = -583.01844591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33056251 eV energy without entropy = -91.34437226 energy(sigma->0) = -91.33516576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.8697203E-02 (-0.4448582E-02) number of electron 50.0000091 magnetization augmentation part 2.0619824 magnetization Broyden mixing: rms(total) = 0.30233E-01 rms(broyden)= 0.30222E-01 rms(prec ) = 0.53116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6640 2.5141 2.5141 0.9556 1.1681 1.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3051.25739075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85005277 PAW double counting = 5991.90581525 -5930.52686309 entropy T*S EENTRO = 0.01413859 eigenvalues EBANDS = -573.38436163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32186531 eV energy without entropy = -91.33600390 energy(sigma->0) = -91.32657817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4978397E-02 (-0.1451637E-02) number of electron 50.0000091 magnetization augmentation part 2.0699994 magnetization Broyden mixing: rms(total) = 0.16149E-01 rms(broyden)= 0.16140E-01 rms(prec ) = 0.30614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6730 2.8239 1.9910 1.9910 0.9389 1.1465 1.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3052.47359559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74473948 PAW double counting = 5903.22924163 -5841.80007111 entropy T*S EENTRO = 0.01415453 eigenvalues EBANDS = -572.11805619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32684370 eV energy without entropy = -91.34099823 energy(sigma->0) = -91.33156188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2850790E-02 (-0.2774586E-03) number of electron 50.0000091 magnetization augmentation part 2.0697371 magnetization Broyden mixing: rms(total) = 0.11020E-01 rms(broyden)= 0.11019E-01 rms(prec ) = 0.19167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8403 3.8774 2.5331 2.1532 1.1663 1.1663 0.9349 1.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3055.46704783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85189722 PAW double counting = 5928.86393004 -5867.43469578 entropy T*S EENTRO = 0.01412181 eigenvalues EBANDS = -569.23464349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32969449 eV energy without entropy = -91.34381630 energy(sigma->0) = -91.33440176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3857459E-02 (-0.2756053E-03) number of electron 50.0000091 magnetization augmentation part 2.0658903 magnetization Broyden mixing: rms(total) = 0.58214E-02 rms(broyden)= 0.58154E-02 rms(prec ) = 0.96255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8078 4.1225 2.3679 2.3679 0.9580 1.1882 1.1882 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.46348385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88560094 PAW double counting = 5934.27359222 -5872.84793531 entropy T*S EENTRO = 0.01418329 eigenvalues EBANDS = -567.27225280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33355195 eV energy without entropy = -91.34773524 energy(sigma->0) = -91.33827972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3100468E-02 (-0.8772055E-04) number of electron 50.0000091 magnetization augmentation part 2.0677451 magnetization Broyden mixing: rms(total) = 0.26632E-02 rms(broyden)= 0.26605E-02 rms(prec ) = 0.50521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 5.7809 2.6923 2.4267 1.7658 1.1100 1.1100 0.9225 1.0329 1.0329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.56427729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86908485 PAW double counting = 5931.43649243 -5870.00742933 entropy T*S EENTRO = 0.01424849 eigenvalues EBANDS = -567.16151513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33665242 eV energy without entropy = -91.35090091 energy(sigma->0) = -91.34140192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1665210E-02 (-0.2085471E-04) number of electron 50.0000091 magnetization augmentation part 2.0673903 magnetization Broyden mixing: rms(total) = 0.20632E-02 rms(broyden)= 0.20627E-02 rms(prec ) = 0.33883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9403 6.1143 2.7637 2.1379 2.1379 1.1442 1.1442 0.9500 0.9500 1.0302 1.0302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.81588409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87215169 PAW double counting = 5933.56770364 -5872.14121257 entropy T*S EENTRO = 0.01425372 eigenvalues EBANDS = -566.91207357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33831763 eV energy without entropy = -91.35257135 energy(sigma->0) = -91.34306887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8475247E-03 (-0.1191195E-04) number of electron 50.0000091 magnetization augmentation part 2.0675731 magnetization Broyden mixing: rms(total) = 0.10725E-02 rms(broyden)= 0.10715E-02 rms(prec ) = 0.19532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 6.9310 3.3067 2.5469 2.0235 1.4696 1.1357 1.1357 0.9466 0.9466 1.0351 1.0351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.72549807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86398012 PAW double counting = 5930.41021139 -5868.98220517 entropy T*S EENTRO = 0.01421207 eigenvalues EBANDS = -566.99660905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33916516 eV energy without entropy = -91.35337723 energy(sigma->0) = -91.34390251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.6026041E-03 (-0.7255820E-05) number of electron 50.0000091 magnetization augmentation part 2.0672294 magnetization Broyden mixing: rms(total) = 0.12357E-02 rms(broyden)= 0.12353E-02 rms(prec ) = 0.16315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 7.1153 3.4323 2.5483 2.1013 1.6666 1.1365 1.1365 0.9688 0.9688 0.9371 0.9371 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.76975119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86692004 PAW double counting = 5932.53701162 -5871.10974937 entropy T*S EENTRO = 0.01420861 eigenvalues EBANDS = -566.95515103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33976776 eV energy without entropy = -91.35397637 energy(sigma->0) = -91.34450397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1008128E-03 (-0.7949745E-06) number of electron 50.0000091 magnetization augmentation part 2.0673043 magnetization Broyden mixing: rms(total) = 0.68998E-03 rms(broyden)= 0.68992E-03 rms(prec ) = 0.94595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0932 7.4243 4.1227 2.5549 2.5549 1.8652 1.1446 1.1446 1.1752 1.1752 0.9645 0.9645 1.0602 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.74109464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86531835 PAW double counting = 5931.41829156 -5869.99069860 entropy T*S EENTRO = 0.01422179 eigenvalues EBANDS = -566.98265059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33986857 eV energy without entropy = -91.35409036 energy(sigma->0) = -91.34460917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1522333E-03 (-0.4537295E-05) number of electron 50.0000091 magnetization augmentation part 2.0672540 magnetization Broyden mixing: rms(total) = 0.78096E-03 rms(broyden)= 0.78007E-03 rms(prec ) = 0.99854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0316 7.5562 4.4051 2.5637 2.5637 1.8769 1.1677 1.1677 1.1583 1.1583 1.1233 0.9515 0.9964 0.9964 0.7568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.71742015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86453684 PAW double counting = 5930.41607752 -5868.98858441 entropy T*S EENTRO = 0.01424111 eigenvalues EBANDS = -567.00561527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34002081 eV energy without entropy = -91.35426192 energy(sigma->0) = -91.34476784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5643766E-05 (-0.3730160E-06) number of electron 50.0000091 magnetization augmentation part 2.0672540 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.44159235 -Hartree energ DENC = -3057.72550241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86499503 PAW double counting = 5930.81049726 -5869.38302321 entropy T*S EENTRO = 0.01422883 eigenvalues EBANDS = -566.99796550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34002645 eV energy without entropy = -91.35425528 energy(sigma->0) = -91.34476939 -------------------------------------------------------------------------------------------------------- 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 -79.7099 2 -79.7274 3 -79.7321 4 -79.7040 5 -93.1134 6 -93.1503 7 -93.1592 8 -93.1595 9 -39.6899 10 -39.6626 11 -39.6556 12 -39.6070 13 -39.7453 14 -39.6852 15 -40.4085 16 -39.6922 17 -39.6564 18 -40.4156 E-fermi : -5.6929 XC(G=0): -2.5862 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3382 2.00000 2 -23.8030 2.00000 3 -23.8006 2.00000 4 -23.2478 2.00000 5 -14.3257 2.00000 6 -13.1753 2.00000 7 -13.0014 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0.357E+01 0.739E+01 0.866E+01 -.107E-02 -.898E-03 0.491E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74083 2.12563 4.94115 0.072432 -0.054407 -0.072788 5.80970 4.52782 4.30746 0.036725 0.034959 -0.044648 3.18709 3.54770 6.62921 -0.029561 0.062409 0.131818 3.59348 5.79008 5.18572 0.013591 0.035824 -0.019953 3.34364 2.14170 5.79927 -0.017306 0.032408 -0.003954 6.10920 2.93380 4.53277 0.099608 0.028507 -0.000571 2.96236 5.17204 6.57610 0.054145 0.042833 -0.016572 5.04747 5.97235 4.42845 -0.031559 -0.023911 0.022060 3.36091 1.04425 6.79092 0.028983 -0.069649 0.056703 2.22774 2.00581 4.83367 -0.113266 -0.038718 -0.067776 6.63044 2.38039 3.25130 -0.063901 -0.018094 0.077601 7.09668 2.79075 5.64078 0.002213 0.004528 -0.036820 1.50867 5.47655 6.59304 -0.007281 0.010139 -0.027035 3.67316 5.77252 7.73872 -0.026984 -0.036193 0.028992 3.18941 9.12577 4.69242 -0.054171 -0.118883 0.063677 4.77689 6.49295 3.06252 0.006362 -0.004917 0.037043 5.91231 6.89158 5.22271 -0.023475 -0.014254 -0.027023 2.93089 8.53349 5.08437 0.053445 0.127416 -0.100756 ----------------------------------------------------------------------------------- total drift: -0.023124 -0.014476 0.011523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3400264503 eV energy without entropy= -91.3542552796 energy(sigma->0) = -91.34476939 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.218 2 1.232 2.987 0.004 4.222 3 1.235 2.978 0.005 4.218 4 1.238 2.967 0.005 4.211 5 0.674 0.962 0.311 1.946 6 0.670 0.954 0.310 1.934 7 0.673 0.958 0.306 1.937 8 0.672 0.954 0.306 1.931 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 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 15.75 1.25 26.16 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 149.357 User time (sec): 148.585 System time (sec): 0.772 Elapsed time (sec): 149.548 Maximum memory used (kb): 889140. Average memory used (kb): N/A Minor page faults: 153673 Major page faults: 0 Voluntary context switches: 3039