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 06:45:54 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 0.472 0.226 0.493- 5 1.64 6 1.64 2 0.591 0.457 0.416- 6 1.64 8 1.64 3 0.314 0.349 0.677- 7 1.65 5 1.65 4 0.375 0.570 0.535- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.613 0.298 0.451- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.449- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.332 0.097 0.661- 5 1.48 10 0.219 0.217 0.478- 5 1.49 11 0.663 0.230 0.329- 6 1.48 12 0.710 0.287 0.564- 6 1.49 13 0.157 0.552 0.660- 7 1.49 14 0.365 0.568 0.792- 7 1.49 15 0.313 0.906 0.472- 18 0.76 16 0.472 0.656 0.319- 8 1.48 17 0.601 0.686 0.528- 8 1.49 18 0.271 0.844 0.461- 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) 0.471695330 0.225652250 0.493108780 0.591365650 0.456854980 0.416438720 0.313619070 0.349003030 0.676908410 0.375106130 0.570200880 0.534899480 0.330706460 0.219288280 0.576581170 0.613125530 0.297853950 0.450864390 0.300481600 0.513035980 0.669718460 0.511878050 0.597084040 0.448701310 0.331610020 0.097291920 0.661060780 0.219027400 0.217199730 0.478233370 0.663164780 0.230293150 0.328504800 0.709661570 0.286608270 0.564066200 0.157314640 0.551984580 0.659990930 0.364973170 0.568402500 0.791995200 0.312660050 0.905807380 0.472151100 0.471703980 0.656066070 0.318985080 0.600999010 0.686082100 0.527679410 0.270993820 0.843808770 0.461170160 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) 0.47169533 0.22565225 0.49310878 0.59136565 0.45685498 0.41643872 0.31361907 0.34900303 0.67690841 0.37510613 0.57020088 0.53489948 0.33070646 0.21928828 0.57658117 0.61312553 0.29785395 0.45086439 0.30048160 0.51303598 0.66971846 0.51187805 0.59708404 0.44870131 0.33161002 0.09729192 0.66106078 0.21902740 0.21719973 0.47823337 0.66316478 0.23029315 0.32850480 0.70966157 0.28660827 0.56406620 0.15731464 0.55198458 0.65999093 0.36497317 0.56840250 0.79199520 0.31266005 0.90580738 0.47215110 0.47170398 0.65606607 0.31898508 0.60099901 0.68608210 0.52767941 0.27099382 0.84380877 0.46117016 position of ions in cartesian coordinates (Angst): 4.71695330 2.25652250 4.93108780 5.91365650 4.56854980 4.16438720 3.13619070 3.49003030 6.76908410 3.75106130 5.70200880 5.34899480 3.30706460 2.19288280 5.76581170 6.13125530 2.97853950 4.50864390 3.00481600 5.13035980 6.69718460 5.11878050 5.97084040 4.48701310 3.31610020 0.97291920 6.61060780 2.19027400 2.17199730 4.78233370 6.63164780 2.30293150 3.28504800 7.09661570 2.86608270 5.64066200 1.57314640 5.51984580 6.59990930 3.64973170 5.68402500 7.91995200 3.12660050 9.05807380 4.72151100 4.71703980 6.56066070 3.18985080 6.00999010 6.86082100 5.27679410 2.70993820 8.43808770 4.61170160 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4057 (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) : 0.3739596E+03 (-0.1428182E+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 = 1070.56161132 -Hartree energ DENC = -2861.77113471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06771781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00750498 eigenvalues EBANDS = -267.63088974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.95962765 eV energy without entropy = 373.95212267 energy(sigma->0) = 373.95712599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3713030E+03 (-0.3595996E+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 = 1070.56161132 -Hartree energ DENC = -2861.77113471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06771781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00700877 eigenvalues EBANDS = -638.93343808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.65658310 eV energy without entropy = 2.64957433 energy(sigma->0) = 2.65424684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9933406E+02 (-0.9903155E+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 = 1070.56161132 -Hartree energ DENC = -2861.77113471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06771781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01440970 eigenvalues EBANDS = -738.27489452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67747241 eV energy without entropy = -96.69188211 energy(sigma->0) = -96.68227564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4574227E+01 (-0.4562088E+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 = 1070.56161132 -Hartree energ DENC = -2861.77113471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06771781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01775529 eigenvalues EBANDS = -742.85246741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25169972 eV energy without entropy = -101.26945500 energy(sigma->0) = -101.25761815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9057220E-01 (-0.9052083E-01) number of electron 49.9999916 magnetization augmentation part 2.7026040 magnetization Broyden mixing: rms(total) = 0.22719E+01 rms(broyden)= 0.22710E+01 rms(prec ) = 0.27750E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -2861.77113471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06771781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01743939 eigenvalues EBANDS = -742.94272372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34227192 eV energy without entropy = -101.35971131 energy(sigma->0) = -101.34808505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8683742E+01 (-0.3094306E+01) number of electron 49.9999932 magnetization augmentation part 2.1340637 magnetization Broyden mixing: rms(total) = 0.11887E+01 rms(broyden)= 0.11884E+01 rms(prec ) = 0.13209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 1.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -2963.76807742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91359821 PAW double counting = 3159.44227383 -3097.83843529 entropy T*S EENTRO = 0.01964146 eigenvalues EBANDS = -637.62429302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65852971 eV energy without entropy = -92.67817117 energy(sigma->0) = -92.66507686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8667556E+00 (-0.1724041E+00) number of electron 49.9999934 magnetization augmentation part 2.0482274 magnetization Broyden mixing: rms(total) = 0.47969E+00 rms(broyden)= 0.47963E+00 rms(prec ) = 0.58296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 1.1156 1.4439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -2990.22187587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10221223 PAW double counting = 4878.14949054 -4816.67398124 entropy T*S EENTRO = 0.01670804 eigenvalues EBANDS = -612.36109029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79177407 eV energy without entropy = -91.80848211 energy(sigma->0) = -91.79734342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3751438E+00 (-0.5460377E-01) number of electron 49.9999933 magnetization augmentation part 2.0669075 magnetization Broyden mixing: rms(total) = 0.16112E+00 rms(broyden)= 0.16111E+00 rms(prec ) = 0.21949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1909 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3005.81333629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41080944 PAW double counting = 5655.05883714 -5593.59607707 entropy T*S EENTRO = 0.01464647 eigenvalues EBANDS = -597.68827243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41663024 eV energy without entropy = -91.43127670 energy(sigma->0) = -91.42151239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7949208E-01 (-0.1307516E-01) number of electron 49.9999933 magnetization augmentation part 2.0692092 magnetization Broyden mixing: rms(total) = 0.41872E-01 rms(broyden)= 0.41852E-01 rms(prec ) = 0.84100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 2.4396 1.0984 1.0984 1.6751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3021.38478175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40702562 PAW double counting = 5951.93335239 -5890.52360831 entropy T*S EENTRO = 0.01452236 eigenvalues EBANDS = -582.98041097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33713815 eV energy without entropy = -91.35166052 energy(sigma->0) = -91.34197894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7953615E-02 (-0.4432119E-02) number of electron 49.9999933 magnetization augmentation part 2.0586496 magnetization Broyden mixing: rms(total) = 0.30039E-01 rms(broyden)= 0.30028E-01 rms(prec ) = 0.52340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6561 2.4981 2.4981 0.9529 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3031.22080213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79752240 PAW double counting = 5966.62796370 -5905.23318074 entropy T*S EENTRO = 0.01491376 eigenvalues EBANDS = -573.51236404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32918454 eV energy without entropy = -91.34409830 energy(sigma->0) = -91.33415579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4834521E-02 (-0.1323454E-02) number of electron 49.9999933 magnetization augmentation part 2.0661436 magnetization Broyden mixing: rms(total) = 0.14547E-01 rms(broyden)= 0.14538E-01 rms(prec ) = 0.29330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6790 2.8506 1.9899 1.9899 0.9417 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3032.35114689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69877764 PAW double counting = 5884.22395981 -5822.78125924 entropy T*S EENTRO = 0.01488700 eigenvalues EBANDS = -572.33599989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33401906 eV energy without entropy = -91.34890605 energy(sigma->0) = -91.33898139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2967710E-02 (-0.2740899E-03) number of electron 49.9999933 magnetization augmentation part 2.0663812 magnetization Broyden mixing: rms(total) = 0.11071E-01 rms(broyden)= 0.11070E-01 rms(prec ) = 0.18890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8112 3.7136 2.5033 2.1586 1.1657 1.1657 0.9370 1.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3035.34431274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80167223 PAW double counting = 5904.60573079 -5843.16124776 entropy T*S EENTRO = 0.01489301 eigenvalues EBANDS = -569.45048482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33698677 eV energy without entropy = -91.35187978 energy(sigma->0) = -91.34195111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3718870E-02 (-0.2398043E-03) number of electron 49.9999933 magnetization augmentation part 2.0626968 magnetization Broyden mixing: rms(total) = 0.52410E-02 rms(broyden)= 0.52353E-02 rms(prec ) = 0.91215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8687 4.3829 2.5259 2.2028 1.5500 0.9647 1.0202 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.19067293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83139653 PAW double counting = 5909.94859195 -5848.50836773 entropy T*S EENTRO = 0.01497138 eigenvalues EBANDS = -567.63338735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34070564 eV energy without entropy = -91.35567702 energy(sigma->0) = -91.34569610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3225507E-02 (-0.7788218E-04) number of electron 49.9999933 magnetization augmentation part 2.0642173 magnetization Broyden mixing: rms(total) = 0.25810E-02 rms(broyden)= 0.25786E-02 rms(prec ) = 0.46953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9662 5.7384 2.7245 2.3169 1.7373 1.0976 1.0976 0.9295 1.0271 1.0271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.39406614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81558974 PAW double counting = 5907.50790212 -5846.06456545 entropy T*S EENTRO = 0.01498634 eigenvalues EBANDS = -567.42054027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34393114 eV energy without entropy = -91.35891748 energy(sigma->0) = -91.34892659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1206073E-02 (-0.1407770E-04) number of electron 49.9999933 magnetization augmentation part 2.0637427 magnetization Broyden mixing: rms(total) = 0.20315E-02 rms(broyden)= 0.20311E-02 rms(prec ) = 0.33522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9234 5.9549 2.7362 2.1132 2.0131 0.9450 0.9450 1.1403 1.1403 1.1229 1.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.61176955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82190409 PAW double counting = 5910.11140547 -5848.67049906 entropy T*S EENTRO = 0.01499045 eigenvalues EBANDS = -567.20793114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34513722 eV energy without entropy = -91.36012767 energy(sigma->0) = -91.35013404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1104095E-02 (-0.1779261E-04) number of electron 49.9999933 magnetization augmentation part 2.0640431 magnetization Broyden mixing: rms(total) = 0.13074E-02 rms(broyden)= 0.13059E-02 rms(prec ) = 0.20824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0083 6.7923 3.2147 2.5555 2.0249 1.2332 1.1681 1.1681 0.9239 0.9239 1.0432 1.0432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.52981114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81403919 PAW double counting = 5906.23300018 -5844.79041475 entropy T*S EENTRO = 0.01496944 eigenvalues EBANDS = -567.28478674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34624131 eV energy without entropy = -91.36121075 energy(sigma->0) = -91.35123113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3855162E-03 (-0.3242608E-05) number of electron 49.9999933 magnetization augmentation part 2.0640654 magnetization Broyden mixing: rms(total) = 0.12094E-02 rms(broyden)= 0.12093E-02 rms(prec ) = 0.16244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0422 7.1520 3.5875 2.5975 2.1254 1.8292 1.0644 1.0644 1.1453 1.1453 0.9489 0.9489 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.54833690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81437524 PAW double counting = 5907.14268236 -5845.70037045 entropy T*S EENTRO = 0.01497305 eigenvalues EBANDS = -567.26671264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34662683 eV energy without entropy = -91.36159988 energy(sigma->0) = -91.35161785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2108719E-03 (-0.3953595E-05) number of electron 49.9999933 magnetization augmentation part 2.0639927 magnetization Broyden mixing: rms(total) = 0.55755E-03 rms(broyden)= 0.55673E-03 rms(prec ) = 0.73416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0921 7.4024 4.2730 2.5830 2.5830 1.7995 1.0671 1.0671 1.1566 1.1566 1.2515 0.9486 0.9547 0.9547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.52217587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81353983 PAW double counting = 5906.46272879 -5845.02028142 entropy T*S EENTRO = 0.01498297 eigenvalues EBANDS = -567.29239451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34683770 eV energy without entropy = -91.36182067 energy(sigma->0) = -91.35183202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8551260E-04 (-0.8090387E-06) number of electron 49.9999933 magnetization augmentation part 2.0639361 magnetization Broyden mixing: rms(total) = 0.25512E-03 rms(broyden)= 0.25503E-03 rms(prec ) = 0.34992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0968 7.7601 4.5034 2.6963 2.4992 1.8302 1.8302 1.0612 1.0612 1.1511 1.1511 0.9677 0.9677 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.51191109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81316638 PAW double counting = 5906.60333170 -5845.16100781 entropy T*S EENTRO = 0.01498058 eigenvalues EBANDS = -567.30224548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34692321 eV energy without entropy = -91.36190379 energy(sigma->0) = -91.35191674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2646591E-04 (-0.4393074E-06) number of electron 49.9999933 magnetization augmentation part 2.0638548 magnetization Broyden mixing: rms(total) = 0.17449E-03 rms(broyden)= 0.17433E-03 rms(prec ) = 0.22825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0671 7.8393 4.7015 2.7450 2.5091 1.8613 1.8613 1.0613 1.0613 1.1595 1.1595 1.1238 1.1238 0.9432 0.9432 0.9138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.52970390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81427185 PAW double counting = 5907.25303569 -5845.81095609 entropy T*S EENTRO = 0.01497972 eigenvalues EBANDS = -567.28533947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34694968 eV energy without entropy = -91.36192940 energy(sigma->0) = -91.35194292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.9965223E-05 (-0.1214089E-06) number of electron 49.9999933 magnetization augmentation part 2.0638548 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.56161132 -Hartree energ DENC = -3037.52612418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81411673 PAW double counting = 5907.04802832 -5845.60591451 entropy T*S EENTRO = 0.01497915 eigenvalues EBANDS = -567.28880767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34695965 eV energy without entropy = -91.36193880 energy(sigma->0) = -91.35195270 -------------------------------------------------------------------------------------------------------- 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 -79.7238 2 -79.7119 3 -79.7144 4 -79.7765 5 -93.1450 6 -93.1543 7 -93.1818 8 -93.1491 9 -39.6905 10 -39.6536 11 -39.6777 12 -39.6294 13 -39.7072 14 -39.7134 15 -40.4249 16 -39.6889 17 -39.6878 18 -40.4245 E-fermi : -5.7065 XC(G=0): -2.6013 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3353 2.00000 2 -23.8128 2.00000 3 -23.7984 2.00000 4 -23.2610 2.00000 5 -14.3198 2.00000 6 -13.1662 2.00000 7 -13.0167 2.00000 8 -11.1111 2.00000 9 -10.2642 2.00000 10 -9.6106 2.00000 11 -9.3579 2.00000 12 -9.1970 2.00000 13 -9.1364 2.00000 14 -9.0871 2.00000 15 -8.7807 2.00000 16 -8.6071 2.00000 17 -8.1595 2.00000 18 -7.6429 2.00000 19 -7.5753 2.00000 20 -7.2465 2.00000 21 -7.0385 2.00000 22 -6.8921 2.00000 23 -6.1868 2.00356 24 -6.1567 2.00655 25 -5.8692 1.98668 26 0.1657 0.00000 27 0.4025 0.00000 28 0.5263 0.00000 29 0.5589 0.00000 30 0.7308 0.00000 31 1.3047 0.00000 32 1.3838 0.00000 33 1.5055 0.00000 34 1.6074 0.00000 35 1.6830 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3358 2.00000 2 -23.8133 2.00000 3 -23.7988 2.00000 4 -23.2615 2.00000 5 -14.3200 2.00000 6 -13.1666 2.00000 7 -13.0169 2.00000 8 -11.1116 2.00000 9 -10.2625 2.00000 10 -9.6127 2.00000 11 -9.3575 2.00000 12 -9.1986 2.00000 13 -9.1370 2.00000 14 -9.0873 2.00000 15 -8.7809 2.00000 16 -8.6074 2.00000 17 -8.1604 2.00000 18 -7.6444 2.00000 19 -7.5756 2.00000 20 -7.2472 2.00000 21 -7.0390 2.00000 22 -6.8931 2.00000 23 -6.1879 2.00348 24 -6.1551 2.00676 25 -5.8749 1.99999 26 0.2908 0.00000 27 0.3624 0.00000 28 0.5075 0.00000 29 0.7144 0.00000 30 0.7188 0.00000 31 1.0002 0.00000 32 1.3629 0.00000 33 1.5915 0.00000 34 1.6615 0.00000 35 1.6864 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3359 2.00000 2 -23.8132 2.00000 3 -23.7987 2.00000 4 -23.2616 2.00000 5 -14.3194 2.00000 6 -13.1677 2.00000 7 -13.0174 2.00000 8 -11.1109 2.00000 9 -10.2312 2.00000 10 -9.5973 2.00000 11 -9.4619 2.00000 12 -9.2766 2.00000 13 -9.1900 2.00000 14 -8.8964 2.00000 15 -8.7508 2.00000 16 -8.6054 2.00000 17 -8.1891 2.00000 18 -7.6427 2.00000 19 -7.5739 2.00000 20 -7.2471 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------------------------------------------------------------------------------------- Total -2.9487904 -2.7737510 -3.0619303 -0.0127658 -0.1917561 -0.1869456 in kB -4.7244851 -4.4440410 -4.9057553 -0.0204531 -0.3072273 -0.2995201 external PRESSURE = -4.6914271 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.229E-04 -.374E-04 -.344E+02 -.375E+02 -.169E+02 0.364E+02 0.394E+02 0.186E+02 -.190E+01 -.190E+01 -.169E+01 -.553E-04 0.144E-04 0.933E-05 0.239E+02 0.718E+01 0.100E+02 -.266E+02 -.112E+02 -.107E+02 0.276E+01 0.411E+01 0.727E+00 0.836E-04 0.154E-04 0.378E-04 ----------------------------------------------------------------------------------------------- -.186E+01 -.811E+01 -.895E+01 0.142E-13 0.213E-13 -.444E-13 0.187E+01 0.811E+01 0.895E+01 -.584E-04 0.406E-03 0.121E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71695 2.25652 4.93109 0.069688 0.036960 -0.019558 5.91366 4.56855 4.16439 -0.056707 0.027529 0.047233 3.13619 3.49003 6.76908 0.025151 0.010168 -0.049397 3.75106 5.70201 5.34899 -0.120665 -0.046494 0.077592 3.30706 2.19288 5.76581 -0.024200 -0.005883 0.042858 6.13126 2.97854 4.50864 -0.014648 -0.056795 0.046984 3.00482 5.13036 6.69718 -0.004482 0.014648 0.009274 5.11878 5.97084 4.48701 0.102601 -0.058731 -0.060541 3.31610 0.97292 6.61061 0.001783 0.001338 0.034278 2.19027 2.17200 4.78233 -0.010948 0.003373 -0.018562 6.63165 2.30293 3.28505 0.004219 0.012566 -0.002112 7.09662 2.86608 5.64066 -0.026744 -0.011884 -0.021156 1.57315 5.51985 6.59991 0.001325 -0.020292 0.007564 3.64973 5.68402 7.91995 -0.002212 -0.011337 -0.025351 3.12660 9.05807 4.72151 -0.074482 -0.104350 -0.023990 4.71704 6.56066 3.18985 0.000868 0.072214 -0.047498 6.00999 6.86082 5.27679 0.059829 0.030314 -0.009340 2.70994 8.43809 4.61170 0.069626 0.106657 0.011722 ----------------------------------------------------------------------------------- total drift: 0.001553 0.003569 -0.000129 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3469596451 eV energy without entropy= -91.3619387967 energy(sigma->0) = -91.35195270 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.980 0.004 4.218 2 1.235 2.976 0.005 4.216 3 1.238 2.967 0.005 4.210 4 1.235 2.979 0.005 4.218 5 0.672 0.956 0.306 1.935 6 0.671 0.954 0.308 1.932 7 0.673 0.956 0.304 1.933 8 0.673 0.958 0.309 1.940 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 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 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 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): 153.703 User time (sec): 152.960 System time (sec): 0.744 Elapsed time (sec): 153.848 Maximum memory used (kb): 890216. Average memory used (kb): N/A Minor page faults: 161452 Major page faults: 0 Voluntary context switches: 2136