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 08:10:31 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 0.214 0.494- 6 1.64 5 1.64 2 0.570 0.451 0.406- 8 1.64 6 1.64 3 0.323 0.350 0.675- 5 1.65 7 1.65 4 0.375 0.580 0.542- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.607 0.295 0.446- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.453- 16 1.49 17 1.49 2 1.64 4 1.64 9 0.334 0.097 0.672- 5 1.48 10 0.219 0.210 0.486- 5 1.49 11 0.659 0.228 0.324- 6 1.48 12 0.706 0.295 0.557- 6 1.49 13 0.156 0.544 0.659- 7 1.49 14 0.359 0.567 0.798- 7 1.49 15 0.315 0.916 0.434- 18 0.75 16 0.475 0.673 0.330- 8 1.49 17 0.615 0.667 0.534- 8 1.49 18 0.279 0.859 0.466- 15 0.75 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) 0.472457530 0.214351610 0.494446490 0.570351920 0.450708730 0.406175680 0.322835630 0.349997020 0.674959800 0.375052440 0.580042690 0.542302350 0.333323690 0.214884640 0.581635830 0.606637000 0.295372480 0.445782590 0.300644010 0.513068240 0.672123590 0.511835890 0.596910840 0.452542770 0.334158670 0.097435240 0.672241660 0.219052590 0.210396410 0.486259790 0.658905980 0.228496220 0.324204210 0.706065230 0.294897770 0.556726300 0.155800310 0.544241030 0.659346500 0.358891410 0.567204770 0.797956160 0.315084020 0.915998140 0.433984600 0.475109200 0.672726220 0.330123730 0.615045070 0.667180790 0.534167420 0.278835570 0.858605090 0.466078170 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) 0.47245753 0.21435161 0.49444649 0.57035192 0.45070873 0.40617568 0.32283563 0.34999702 0.67495980 0.37505244 0.58004269 0.54230235 0.33332369 0.21488464 0.58163583 0.60663700 0.29537248 0.44578259 0.30064401 0.51306824 0.67212359 0.51183589 0.59691084 0.45254277 0.33415867 0.09743524 0.67224166 0.21905259 0.21039641 0.48625979 0.65890598 0.22849622 0.32420421 0.70606523 0.29489777 0.55672630 0.15580031 0.54424103 0.65934650 0.35889141 0.56720477 0.79795616 0.31508402 0.91599814 0.43398460 0.47510920 0.67272622 0.33012373 0.61504507 0.66718079 0.53416742 0.27883557 0.85860509 0.46607817 position of ions in cartesian coordinates (Angst): 4.72457530 2.14351610 4.94446490 5.70351920 4.50708730 4.06175680 3.22835630 3.49997020 6.74959800 3.75052440 5.80042690 5.42302350 3.33323690 2.14884640 5.81635830 6.06637000 2.95372480 4.45782590 3.00644010 5.13068240 6.72123590 5.11835890 5.96910840 4.52542770 3.34158670 0.97435240 6.72241660 2.19052590 2.10396410 4.86259790 6.58905980 2.28496220 3.24204210 7.06065230 2.94897770 5.56726300 1.55800310 5.44241030 6.59346500 3.58891410 5.67204770 7.97956160 3.15084020 9.15998140 4.33984600 4.75109200 6.72726220 3.30123730 6.15045070 6.67180790 5.34167420 2.78835570 8.58605090 4.66078170 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1349 Maximum index for augmentation-charges 4064 (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) : 0.3742288E+03 (-0.1428224E+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 = 1068.65666519 -Hartree energ DENC = -2859.80589394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05990922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02036095 eigenvalues EBANDS = -267.42703246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.22882696 eV energy without entropy = 374.20846601 energy(sigma->0) = 374.22203998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3709097E+03 (-0.3582781E+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 = 1068.65666519 -Hartree energ DENC = -2859.80589394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05990922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145610 eigenvalues EBANDS = -638.31786459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.31908997 eV energy without entropy = 3.31763388 energy(sigma->0) = 3.31860461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000804E+03 (-0.9975191E+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 = 1068.65666519 -Hartree energ DENC = -2859.80589394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05990922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01428214 eigenvalues EBANDS = -738.41108479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76130418 eV energy without entropy = -96.77558632 energy(sigma->0) = -96.76606490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4522436E+01 (-0.4511937E+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 = 1068.65666519 -Hartree energ DENC = -2859.80589394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05990922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01761006 eigenvalues EBANDS = -742.93684843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28373990 eV energy without entropy = -101.30134996 energy(sigma->0) = -101.28960992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8858072E-01 (-0.8854297E-01) number of electron 49.9999920 magnetization augmentation part 2.7032624 magnetization Broyden mixing: rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01 rms(prec ) = 0.27765E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -2859.80589394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05990922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01726817 eigenvalues EBANDS = -743.02508726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37232062 eV energy without entropy = -101.38958879 energy(sigma->0) = -101.37807668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8690002E+01 (-0.3100084E+01) number of electron 49.9999929 magnetization augmentation part 2.1341770 magnetization Broyden mixing: rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01 rms(prec ) = 0.13236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 1.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -2961.93808946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90921151 PAW double counting = 3159.85432514 -3098.25148428 entropy T*S EENTRO = 0.01777681 eigenvalues EBANDS = -637.56587515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68231904 eV energy without entropy = -92.70009585 energy(sigma->0) = -92.68824464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8707853E+00 (-0.1721208E+00) number of electron 49.9999931 magnetization augmentation part 2.0483033 magnetization Broyden mixing: rms(total) = 0.47957E+00 rms(broyden)= 0.47950E+00 rms(prec ) = 0.58310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.1136 1.4407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -2988.37579020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09751843 PAW double counting = 4880.52772433 -4819.05148928 entropy T*S EENTRO = 0.01558175 eigenvalues EBANDS = -612.31689517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81153375 eV energy without entropy = -91.82711550 energy(sigma->0) = -91.81672767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759647E+00 (-0.5418636E-01) number of electron 49.9999931 magnetization augmentation part 2.0668535 magnetization Broyden mixing: rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00 rms(prec ) = 0.22125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1950 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3003.97818755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40442606 PAW double counting = 5653.54201093 -5592.07907525 entropy T*S EENTRO = 0.01419028 eigenvalues EBANDS = -597.63074987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43556901 eV energy without entropy = -91.44975930 energy(sigma->0) = -91.44029911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8078674E-01 (-0.1326850E-01) number of electron 49.9999932 magnetization augmentation part 2.0692968 magnetization Broyden mixing: rms(total) = 0.42225E-01 rms(broyden)= 0.42204E-01 rms(prec ) = 0.84856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 2.4281 1.0979 1.0979 1.6745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3019.65463788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40765840 PAW double counting = 5955.70364109 -5894.29335049 entropy T*S EENTRO = 0.01416974 eigenvalues EBANDS = -582.82407954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35478228 eV energy without entropy = -91.36895202 energy(sigma->0) = -91.35950552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8029836E-02 (-0.4431348E-02) number of electron 49.9999932 magnetization augmentation part 2.0585638 magnetization Broyden mixing: rms(total) = 0.30102E-01 rms(broyden)= 0.30090E-01 rms(prec ) = 0.52911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6415 2.4718 2.4718 0.9460 1.1589 1.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3029.42577426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79221949 PAW double counting = 5968.27263342 -5906.87780923 entropy T*S EENTRO = 0.01454652 eigenvalues EBANDS = -573.41438478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34675244 eV energy without entropy = -91.36129896 energy(sigma->0) = -91.35160128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4359548E-02 (-0.1204970E-02) number of electron 49.9999932 magnetization augmentation part 2.0655401 magnetization Broyden mixing: rms(total) = 0.13213E-01 rms(broyden)= 0.13205E-01 rms(prec ) = 0.29165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 2.7960 1.9244 1.9244 0.9492 1.1622 1.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3030.66250955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70616364 PAW double counting = 5892.24631836 -5830.80574407 entropy T*S EENTRO = 0.01448425 eigenvalues EBANDS = -572.14164102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35111199 eV energy without entropy = -91.36559624 energy(sigma->0) = -91.35594007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3201579E-02 (-0.2808783E-03) number of electron 49.9999932 magnetization augmentation part 2.0660658 magnetization Broyden mixing: rms(total) = 0.10717E-01 rms(broyden)= 0.10716E-01 rms(prec ) = 0.18955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 3.5511 2.5340 2.0247 1.1484 1.1484 0.9859 0.9859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3033.65918635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80329177 PAW double counting = 5906.85001882 -5845.40605419 entropy T*S EENTRO = 0.01445407 eigenvalues EBANDS = -569.24865408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35431357 eV energy without entropy = -91.36876763 energy(sigma->0) = -91.35913159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3500579E-02 (-0.1313772E-03) number of electron 49.9999932 magnetization augmentation part 2.0639873 magnetization Broyden mixing: rms(total) = 0.42623E-02 rms(broyden)= 0.42598E-02 rms(prec ) = 0.87948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8505 4.3035 2.5387 2.1620 1.4676 0.9482 1.0519 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.23569017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81705686 PAW double counting = 5906.17557437 -5844.73214590 entropy T*S EENTRO = 0.01450407 eigenvalues EBANDS = -567.68892976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35781415 eV energy without entropy = -91.37231822 energy(sigma->0) = -91.36264884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3401868E-02 (-0.7142639E-04) number of electron 49.9999932 magnetization augmentation part 2.0633553 magnetization Broyden mixing: rms(total) = 0.35894E-02 rms(broyden)= 0.35868E-02 rms(prec ) = 0.57325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8914 5.3839 2.6587 2.2656 1.4548 0.9259 1.1018 1.1018 1.0650 1.0650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.88088265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82344265 PAW double counting = 5912.25425843 -5850.81244192 entropy T*S EENTRO = 0.01454312 eigenvalues EBANDS = -567.05195202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36121602 eV energy without entropy = -91.37575913 energy(sigma->0) = -91.36606372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1139461E-02 (-0.1238542E-04) number of electron 49.9999932 magnetization augmentation part 2.0630063 magnetization Broyden mixing: rms(total) = 0.32675E-02 rms(broyden)= 0.32672E-02 rms(prec ) = 0.47128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9579 6.0721 2.7731 2.3431 1.8979 0.9599 0.9599 1.1104 1.1104 1.1762 1.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3036.02398808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82635407 PAW double counting = 5913.08190798 -5851.64100267 entropy T*S EENTRO = 0.01452524 eigenvalues EBANDS = -566.91196841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36235548 eV energy without entropy = -91.37688071 energy(sigma->0) = -91.36719722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1458291E-02 (-0.3236214E-04) number of electron 49.9999932 magnetization augmentation part 2.0641026 magnetization Broyden mixing: rms(total) = 0.16789E-02 rms(broyden)= 0.16764E-02 rms(prec ) = 0.24669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0198 6.9202 3.2323 2.5391 2.0053 1.1562 1.1562 1.2479 0.9532 0.9532 1.0273 1.0273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.90903768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81395096 PAW double counting = 5907.20242798 -5845.75891613 entropy T*S EENTRO = 0.01450017 eigenvalues EBANDS = -567.01855545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36381377 eV energy without entropy = -91.37831394 energy(sigma->0) = -91.36864716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4065052E-03 (-0.5165523E-05) number of electron 49.9999932 magnetization augmentation part 2.0641671 magnetization Broyden mixing: rms(total) = 0.12655E-02 rms(broyden)= 0.12653E-02 rms(prec ) = 0.16558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0331 7.0562 3.5122 2.6154 2.2955 1.6715 1.0713 1.0713 0.9181 0.9727 0.9727 1.1201 1.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.91283507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81354192 PAW double counting = 5907.93617341 -5846.49308974 entropy T*S EENTRO = 0.01451195 eigenvalues EBANDS = -567.01433913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36422027 eV energy without entropy = -91.37873222 energy(sigma->0) = -91.36905759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2632903E-03 (-0.4598284E-05) number of electron 49.9999932 magnetization augmentation part 2.0640077 magnetization Broyden mixing: rms(total) = 0.87558E-03 rms(broyden)= 0.87507E-03 rms(prec ) = 0.10754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0537 7.3849 4.1800 2.6229 2.4344 1.7828 0.9769 0.9769 1.1648 1.1648 1.0844 1.0844 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.88694499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81241483 PAW double counting = 5907.85167287 -5846.40864531 entropy T*S EENTRO = 0.01451834 eigenvalues EBANDS = -567.03931570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36448356 eV energy without entropy = -91.37900190 energy(sigma->0) = -91.36932301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5674044E-04 (-0.6895602E-06) number of electron 49.9999932 magnetization augmentation part 2.0638584 magnetization Broyden mixing: rms(total) = 0.47000E-03 rms(broyden)= 0.46987E-03 rms(prec ) = 0.61800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0433 7.6096 4.3747 2.7162 2.4005 1.8859 1.0540 1.0540 1.1825 1.1825 1.1204 1.1204 0.9783 0.9783 0.9485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.89817822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81338532 PAW double counting = 5908.86386320 -5847.42123503 entropy T*S EENTRO = 0.01451806 eigenvalues EBANDS = -567.02871003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36454030 eV energy without entropy = -91.37905837 energy(sigma->0) = -91.36937966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3100875E-04 (-0.6576605E-06) number of electron 49.9999932 magnetization augmentation part 2.0637905 magnetization Broyden mixing: rms(total) = 0.18294E-03 rms(broyden)= 0.18247E-03 rms(prec ) = 0.25998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0512 7.8296 4.6235 2.6831 2.6831 1.8327 1.8327 1.0396 1.0396 1.1309 1.1309 1.0942 1.0942 0.9266 0.9266 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.90233150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81384713 PAW double counting = 5908.89878625 -5847.45624208 entropy T*S EENTRO = 0.01451374 eigenvalues EBANDS = -567.02496123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36457131 eV energy without entropy = -91.37908505 energy(sigma->0) = -91.36940923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1718924E-04 (-0.3509031E-06) number of electron 49.9999932 magnetization augmentation part 2.0638175 magnetization Broyden mixing: rms(total) = 0.25886E-03 rms(broyden)= 0.25880E-03 rms(prec ) = 0.32132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0465 7.9335 4.8272 2.8099 2.7384 2.1893 1.7547 1.0651 1.0651 1.1607 1.1607 1.0639 1.0639 0.9386 0.9386 1.0172 1.0172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.89455779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81341375 PAW double counting = 5908.82804809 -5847.38545603 entropy T*S EENTRO = 0.01451255 eigenvalues EBANDS = -567.03236546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36458850 eV energy without entropy = -91.37910105 energy(sigma->0) = -91.36942602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3229964E-05 (-0.6421351E-07) number of electron 49.9999932 magnetization augmentation part 2.0638175 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.65666519 -Hartree energ DENC = -3035.89509348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81345864 PAW double counting = 5908.87115157 -5847.42853892 entropy T*S EENTRO = 0.01451331 eigenvalues EBANDS = -567.03189923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36459173 eV energy without entropy = -91.37910504 energy(sigma->0) = -91.36942950 -------------------------------------------------------------------------------------------------------- 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 -79.7005 2 -79.7275 3 -79.7280 4 -79.7548 5 -93.1353 6 -93.1461 7 -93.1605 8 -93.1606 9 -39.6716 10 -39.6539 11 -39.6989 12 -39.6500 13 -39.6914 14 -39.6888 15 -40.4168 16 -39.6761 17 -39.6623 18 -40.4191 E-fermi : -5.7147 XC(G=0): -2.6024 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3310 2.00000 2 -23.8093 2.00000 3 -23.8015 2.00000 4 -23.2561 2.00000 5 -14.3165 2.00000 6 -13.1037 2.00000 7 -13.0493 2.00000 8 -11.0910 2.00000 9 -10.2691 2.00000 10 -9.6497 2.00000 11 -9.3659 2.00000 12 -9.1923 2.00000 13 -9.1250 2.00000 14 -9.0673 2.00000 15 -8.8026 2.00000 16 -8.5316 2.00000 17 -8.1427 2.00000 18 -7.6701 2.00000 19 -7.6138 2.00000 20 -7.1925 2.00000 21 -6.9949 2.00000 22 -6.8681 2.00000 23 -6.2110 2.00251 24 -6.1695 2.00598 25 -5.8769 1.98559 26 0.1673 0.00000 27 0.3943 0.00000 28 0.5269 0.00000 29 0.5724 0.00000 30 0.7558 0.00000 31 1.2975 0.00000 32 1.4114 0.00000 33 1.4934 0.00000 34 1.5839 0.00000 35 1.7760 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3315 2.00000 2 -23.8097 2.00000 3 -23.8020 2.00000 4 -23.2567 2.00000 5 -14.3168 2.00000 6 -13.1042 2.00000 7 -13.0495 2.00000 8 -11.0916 2.00000 9 -10.2674 2.00000 10 -9.6520 2.00000 11 -9.3656 2.00000 12 -9.1936 2.00000 13 -9.1257 2.00000 14 -9.0677 2.00000 15 -8.8028 2.00000 16 -8.5320 2.00000 17 -8.1434 2.00000 18 -7.6705 2.00000 19 -7.6150 2.00000 20 -7.1938 2.00000 21 -6.9955 2.00000 22 -6.8690 2.00000 23 -6.2081 2.00268 24 -6.1700 2.00593 25 -5.8840 2.00202 26 0.2956 0.00000 27 0.3432 0.00000 28 0.5531 0.00000 29 0.6898 0.00000 30 0.7404 0.00000 31 0.9617 0.00000 32 1.4055 0.00000 33 1.5613 0.00000 34 1.6778 0.00000 35 1.6987 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3645917306 eV energy without entropy= -91.3791050399 energy(sigma->0) = -91.36942950 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.217 2 1.235 2.976 0.005 4.216 3 1.237 2.971 0.005 4.213 4 1.235 2.977 0.005 4.217 5 0.673 0.956 0.306 1.935 6 0.671 0.956 0.307 1.935 7 0.673 0.957 0.307 1.937 8 0.672 0.955 0.306 1.933 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 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 0.157 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 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.830 User time (sec): 158.026 System time (sec): 0.804 Elapsed time (sec): 158.994 Maximum memory used (kb): 894380. Average memory used (kb): N/A Minor page faults: 122197 Major page faults: 0 Voluntary context switches: 2645