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 09:45:44 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 0.473 0.211 0.495- 6 1.64 5 1.64 2 0.571 0.449 0.412- 6 1.64 8 1.64 3 0.323 0.352 0.671- 5 1.64 7 1.64 4 0.373 0.583 0.539- 7 1.64 8 1.65 5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.607 0.293 0.448- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.301 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.100 0.677- 5 1.48 10 0.219 0.208 0.487- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.707 0.289 0.557- 6 1.49 13 0.155 0.546 0.660- 7 1.49 14 0.361 0.569 0.795- 7 1.49 15 0.313 0.920 0.438- 18 0.75 16 0.479 0.669 0.327- 8 1.48 17 0.615 0.669 0.533- 8 1.49 18 0.275 0.859 0.462- 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) 0.472765300 0.210594560 0.495086500 0.571451760 0.449022100 0.412341850 0.322708110 0.352199360 0.671035060 0.373196450 0.583180690 0.539361030 0.333468120 0.214171040 0.582214360 0.606731960 0.292730340 0.447702840 0.300520210 0.515184490 0.669620400 0.512454070 0.596890760 0.452424040 0.334074230 0.100320730 0.677182650 0.219150530 0.207964590 0.487178620 0.657991300 0.229236180 0.323877110 0.707329060 0.289238270 0.557405440 0.155270280 0.546118280 0.660357280 0.361126140 0.568643490 0.794545290 0.312831590 0.919506130 0.438455080 0.479404490 0.669160250 0.327145100 0.614534000 0.669324270 0.533125100 0.275078600 0.859032360 0.461999920 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) 0.47276530 0.21059456 0.49508650 0.57145176 0.44902210 0.41234185 0.32270811 0.35219936 0.67103506 0.37319645 0.58318069 0.53936103 0.33346812 0.21417104 0.58221436 0.60673196 0.29273034 0.44770284 0.30052021 0.51518449 0.66962040 0.51245407 0.59689076 0.45242404 0.33407423 0.10032073 0.67718265 0.21915053 0.20796459 0.48717862 0.65799130 0.22923618 0.32387711 0.70732906 0.28923827 0.55740544 0.15527028 0.54611828 0.66035728 0.36112614 0.56864349 0.79454529 0.31283159 0.91950613 0.43845508 0.47940449 0.66916025 0.32714510 0.61453400 0.66932427 0.53312510 0.27507860 0.85903236 0.46199992 position of ions in cartesian coordinates (Angst): 4.72765300 2.10594560 4.95086500 5.71451760 4.49022100 4.12341850 3.22708110 3.52199360 6.71035060 3.73196450 5.83180690 5.39361030 3.33468120 2.14171040 5.82214360 6.06731960 2.92730340 4.47702840 3.00520210 5.15184490 6.69620400 5.12454070 5.96890760 4.52424040 3.34074230 1.00320730 6.77182650 2.19150530 2.07964590 4.87178620 6.57991300 2.29236180 3.23877110 7.07329060 2.89238270 5.57405440 1.55270280 5.46118280 6.60357280 3.61126140 5.68643490 7.94545290 3.12831590 9.19506130 4.38455080 4.79404490 6.69160250 3.27145100 6.14534000 6.69324270 5.33125100 2.75078600 8.59032360 4.61999920 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1350 Maximum index for augmentation-charges 4060 (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) : 0.3742208E+03 (-0.1428258E+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 = 1068.60428152 -Hartree energ DENC = -2859.66569279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06015842 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02057111 eigenvalues EBANDS = -267.52330785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.22082840 eV energy without entropy = 374.20025729 energy(sigma->0) = 374.21397136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3708791E+03 (-0.3582397E+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 = 1068.60428152 -Hartree energ DENC = -2859.66569279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06015842 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146861 eigenvalues EBANDS = -638.38325625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.34177751 eV energy without entropy = 3.34030890 energy(sigma->0) = 3.34128797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1001011E+03 (-0.9977700E+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 = 1068.60428152 -Hartree energ DENC = -2859.66569279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06015842 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01409138 eigenvalues EBANDS = -738.49698254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75932602 eV energy without entropy = -96.77341740 energy(sigma->0) = -96.76402315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4533972E+01 (-0.4523243E+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 = 1068.60428152 -Hartree energ DENC = -2859.66569279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06015842 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01719939 eigenvalues EBANDS = -743.03406295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29329842 eV energy without entropy = -101.31049781 energy(sigma->0) = -101.29903155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8925652E-01 (-0.8921660E-01) number of electron 50.0000072 magnetization augmentation part 2.7040653 magnetization Broyden mixing: rms(total) = 0.22740E+01 rms(broyden)= 0.22731E+01 rms(prec ) = 0.27775E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -2859.66569279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06015842 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01688452 eigenvalues EBANDS = -743.12300461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.38255494 eV energy without entropy = -101.39943946 energy(sigma->0) = -101.38818312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8696295E+01 (-0.3099848E+01) number of electron 50.0000061 magnetization augmentation part 2.1351995 magnetization Broyden mixing: rms(total) = 0.11915E+01 rms(broyden)= 0.11911E+01 rms(prec ) = 0.13239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 1.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -2961.81528646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91356607 PAW double counting = 3160.88492805 -3099.28394344 entropy T*S EENTRO = 0.01761760 eigenvalues EBANDS = -637.64257451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68625998 eV energy without entropy = -92.70387758 energy(sigma->0) = -92.69213251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8743759E+00 (-0.1715176E+00) number of electron 50.0000060 magnetization augmentation part 2.0493179 magnetization Broyden mixing: rms(total) = 0.47961E+00 rms(broyden)= 0.47955E+00 rms(prec ) = 0.58313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 1.1138 1.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -2988.25917677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10639432 PAW double counting = 4883.48465608 -4822.01199576 entropy T*S EENTRO = 0.01541602 eigenvalues EBANDS = -612.38661072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81188411 eV energy without entropy = -91.82730013 energy(sigma->0) = -91.81702278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3764040E+00 (-0.5454693E-01) number of electron 50.0000060 magnetization augmentation part 2.0677247 magnetization Broyden mixing: rms(total) = 0.16196E+00 rms(broyden)= 0.16194E+00 rms(prec ) = 0.22061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1921 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3003.88856665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41744163 PAW double counting = 5659.02200627 -5597.56332937 entropy T*S EENTRO = 0.01406212 eigenvalues EBANDS = -597.67652685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43548013 eV energy without entropy = -91.44954225 energy(sigma->0) = -91.44016750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8054923E-01 (-0.1309172E-01) number of electron 50.0000060 magnetization augmentation part 2.0702305 magnetization Broyden mixing: rms(total) = 0.42149E-01 rms(broyden)= 0.42128E-01 rms(prec ) = 0.84770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5781 2.4380 1.0986 1.0986 1.6774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3019.52971388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41797832 PAW double counting = 5957.76199256 -5896.35619610 entropy T*S EENTRO = 0.01403913 eigenvalues EBANDS = -582.90246364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35493090 eV energy without entropy = -91.36897003 energy(sigma->0) = -91.35961061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8188774E-02 (-0.4524206E-02) number of electron 50.0000060 magnetization augmentation part 2.0593411 magnetization Broyden mixing: rms(total) = 0.30447E-01 rms(broyden)= 0.30435E-01 rms(prec ) = 0.53015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 2.4893 2.4893 0.9484 1.1624 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3029.41824147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80906997 PAW double counting = 5971.92401487 -5910.53389007 entropy T*S EENTRO = 0.01435335 eigenvalues EBANDS = -573.38148148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34674213 eV energy without entropy = -91.36109547 energy(sigma->0) = -91.35152658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4711730E-02 (-0.1355244E-02) number of electron 50.0000060 magnetization augmentation part 2.0670626 magnetization Broyden mixing: rms(total) = 0.14541E-01 rms(broyden)= 0.14532E-01 rms(prec ) = 0.29667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6704 2.8269 1.9768 1.9768 0.9395 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3030.52396122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70977535 PAW double counting = 5890.37411290 -5828.93572650 entropy T*S EENTRO = 0.01427880 eigenvalues EBANDS = -572.22936591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35145386 eV energy without entropy = -91.36573266 energy(sigma->0) = -91.35621346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2993666E-02 (-0.2843976E-03) number of electron 50.0000060 magnetization augmentation part 2.0673844 magnetization Broyden mixing: rms(total) = 0.11418E-01 rms(broyden)= 0.11418E-01 rms(prec ) = 0.19302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8142 3.7534 2.5332 2.1150 1.1605 1.1605 0.9430 1.0342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3033.54707516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81146410 PAW double counting = 5908.81514182 -5847.37431990 entropy T*S EENTRO = 0.01426389 eigenvalues EBANDS = -569.31335498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35444752 eV energy without entropy = -91.36871141 energy(sigma->0) = -91.35920215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3756447E-02 (-0.2376223E-03) number of electron 50.0000060 magnetization augmentation part 2.0637110 magnetization Broyden mixing: rms(total) = 0.49674E-02 rms(broyden)= 0.49618E-02 rms(prec ) = 0.89002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9195 4.6803 2.5684 2.2072 1.6498 1.1467 1.1467 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.39903176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84065722 PAW double counting = 5914.06692543 -5852.63008336 entropy T*S EENTRO = 0.01431167 eigenvalues EBANDS = -567.49041588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35820397 eV energy without entropy = -91.37251564 energy(sigma->0) = -91.36297453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3378217E-02 (-0.6411069E-04) number of electron 50.0000060 magnetization augmentation part 2.0647512 magnetization Broyden mixing: rms(total) = 0.24276E-02 rms(broyden)= 0.24261E-02 rms(prec ) = 0.44228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9755 5.7533 2.7195 2.3366 1.7324 0.9304 1.0489 1.0489 1.1050 1.1050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.70782627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83015133 PAW double counting = 5914.10533031 -5852.66659128 entropy T*S EENTRO = 0.01430656 eigenvalues EBANDS = -567.17638554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36158219 eV energy without entropy = -91.37588874 energy(sigma->0) = -91.36635104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1323518E-02 (-0.1153323E-04) number of electron 50.0000060 magnetization augmentation part 2.0644073 magnetization Broyden mixing: rms(total) = 0.20731E-02 rms(broyden)= 0.20728E-02 rms(prec ) = 0.32803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0245 6.2973 2.7797 2.1922 2.1922 1.1569 1.1569 0.9550 0.9550 1.2799 1.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.87597244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83434574 PAW double counting = 5915.09885123 -5853.66192244 entropy T*S EENTRO = 0.01430699 eigenvalues EBANDS = -567.01194748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36290571 eV energy without entropy = -91.37721269 energy(sigma->0) = -91.36767470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1222567E-02 (-0.2171066E-04) number of electron 50.0000060 magnetization augmentation part 2.0650101 magnetization Broyden mixing: rms(total) = 0.15522E-02 rms(broyden)= 0.15510E-02 rms(prec ) = 0.21462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0217 6.8782 3.2477 2.5321 2.0151 1.2750 1.1592 1.1592 0.9408 0.9408 1.0451 1.0451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.75506152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82385903 PAW double counting = 5909.77722028 -5848.33818613 entropy T*S EENTRO = 0.01429442 eigenvalues EBANDS = -567.12568706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36412827 eV energy without entropy = -91.37842269 energy(sigma->0) = -91.36889308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1465764E-03 (-0.1577590E-05) number of electron 50.0000060 magnetization augmentation part 2.0649921 magnetization Broyden mixing: rms(total) = 0.11355E-02 rms(broyden)= 0.11354E-02 rms(prec ) = 0.15305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0432 7.1000 3.3924 2.5560 2.1036 1.5941 1.3426 1.3426 1.1487 1.1487 0.9542 0.9542 0.8815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.78395772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82525801 PAW double counting = 5911.27582711 -5849.83727276 entropy T*S EENTRO = 0.01429726 eigenvalues EBANDS = -567.09785946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36427485 eV energy without entropy = -91.37857210 energy(sigma->0) = -91.36904060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2443231E-03 (-0.8911923E-05) number of electron 50.0000060 magnetization augmentation part 2.0648282 magnetization Broyden mixing: rms(total) = 0.13463E-02 rms(broyden)= 0.13452E-02 rms(prec ) = 0.17391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0505 7.3664 4.1410 2.5138 2.5138 1.8197 1.1428 1.1428 1.0643 1.0643 0.9376 0.9376 1.0063 1.0063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.76104348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82466298 PAW double counting = 5911.38626592 -5849.94772230 entropy T*S EENTRO = 0.01430420 eigenvalues EBANDS = -567.12041921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36451917 eV energy without entropy = -91.37882337 energy(sigma->0) = -91.36928724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4160910E-04 (-0.1849332E-05) number of electron 50.0000060 magnetization augmentation part 2.0648162 magnetization Broyden mixing: rms(total) = 0.42466E-03 rms(broyden)= 0.42435E-03 rms(prec ) = 0.55096E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0075 7.5574 4.3436 2.5606 2.5606 1.8659 0.9931 0.9931 1.1582 1.1582 1.0673 1.0673 0.9276 0.9276 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.74904692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82416940 PAW double counting = 5911.15563205 -5849.71701002 entropy T*S EENTRO = 0.01429964 eigenvalues EBANDS = -567.13203764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36456078 eV energy without entropy = -91.37886042 energy(sigma->0) = -91.36932733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.2776394E-04 (-0.7665823E-06) number of electron 50.0000060 magnetization augmentation part 2.0647486 magnetization Broyden mixing: rms(total) = 0.14594E-03 rms(broyden)= 0.14528E-03 rms(prec ) = 0.22371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0344 7.8343 4.6322 2.8146 2.5058 1.8089 1.6440 0.9691 0.9691 1.1487 1.1487 1.1686 1.1686 0.9455 0.9455 0.8126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.75868897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82482057 PAW double counting = 5911.58982043 -5850.15139528 entropy T*S EENTRO = 0.01429985 eigenvalues EBANDS = -567.12287786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36458854 eV energy without entropy = -91.37888839 energy(sigma->0) = -91.36935516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.2383282E-04 (-0.3998654E-06) number of electron 50.0000060 magnetization augmentation part 2.0647215 magnetization Broyden mixing: rms(total) = 0.24989E-03 rms(broyden)= 0.24977E-03 rms(prec ) = 0.32074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0427 7.9499 4.9348 3.0037 2.6201 2.1576 1.9106 0.9710 0.9710 1.1466 1.1466 1.0986 1.0986 0.9237 0.9237 0.9132 0.9132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.76335904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82514229 PAW double counting = 5911.82477049 -5850.38645949 entropy T*S EENTRO = 0.01429941 eigenvalues EBANDS = -567.11843875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36461238 eV energy without entropy = -91.37891178 energy(sigma->0) = -91.36937885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.4028420E-05 (-0.7722103E-07) number of electron 50.0000060 magnetization augmentation part 2.0647215 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.60428152 -Hartree energ DENC = -3035.76090182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82499270 PAW double counting = 5911.84912176 -5850.41078964 entropy T*S EENTRO = 0.01429937 eigenvalues EBANDS = -567.12077148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36461641 eV energy without entropy = -91.37891577 energy(sigma->0) = -91.36938286 -------------------------------------------------------------------------------------------------------- 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 -79.7124 2 -79.7321 3 -79.7226 4 -79.7527 5 -93.1438 6 -93.1395 7 -93.1537 8 -93.1677 9 -39.6911 10 -39.6651 11 -39.6739 12 -39.6441 13 -39.6928 14 -39.6711 15 -40.4134 16 -39.6887 17 -39.6779 18 -40.4134 E-fermi : -5.7057 XC(G=0): -2.6030 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3297 2.00000 2 -23.8181 2.00000 3 -23.7928 2.00000 4 -23.2586 2.00000 5 -14.3244 2.00000 6 -13.1015 2.00000 7 -13.0706 2.00000 8 -11.1021 2.00000 9 -10.2673 2.00000 10 -9.6390 2.00000 11 -9.3386 2.00000 12 -9.2003 2.00000 13 -9.1203 2.00000 14 -9.0829 2.00000 15 -8.7957 2.00000 16 -8.5544 2.00000 17 -8.1680 2.00000 18 -7.6675 2.00000 19 -7.5758 2.00000 20 -7.2006 2.00000 21 -7.0308 2.00000 22 -6.8689 2.00000 23 -6.2011 2.00257 24 -6.1691 2.00505 25 -5.8680 1.98578 26 0.1565 0.00000 27 0.3965 0.00000 28 0.5256 0.00000 29 0.5750 0.00000 30 0.7612 0.00000 31 1.2970 0.00000 32 1.4236 0.00000 33 1.4896 0.00000 34 1.5927 0.00000 35 1.7871 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3302 2.00000 2 -23.8185 2.00000 3 -23.7932 2.00000 4 -23.2592 2.00000 5 -14.3246 2.00000 6 -13.1017 2.00000 7 -13.0712 2.00000 8 -11.1026 2.00000 9 -10.2656 2.00000 10 -9.6412 2.00000 11 -9.3383 2.00000 12 -9.2017 2.00000 13 -9.1209 2.00000 14 -9.0833 2.00000 15 -8.7959 2.00000 16 -8.5548 2.00000 17 -8.1687 2.00000 18 -7.6679 2.00000 19 -7.5770 2.00000 20 -7.2020 2.00000 21 -7.0314 2.00000 22 -6.8698 2.00000 23 -6.2002 2.00262 24 -6.1679 2.00517 25 -5.8749 2.00176 26 0.2872 0.00000 27 0.3431 0.00000 28 0.5515 0.00000 29 0.6976 0.00000 30 0.7472 0.00000 31 0.9488 0.00000 32 1.4033 0.00000 33 1.5817 0.00000 34 1.6791 0.00000 35 1.7159 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3646164055 eV energy without entropy= -91.3789157715 energy(sigma->0) = -91.36938286 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.234 2.979 0.005 4.218 3 1.236 2.973 0.005 4.214 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.306 1.935 6 0.671 0.957 0.309 1.937 7 0.673 0.958 0.308 1.938 8 0.672 0.954 0.305 1.932 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 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 156.246 User time (sec): 155.482 System time (sec): 0.764 Elapsed time (sec): 156.374 Maximum memory used (kb): 891676. Average memory used (kb): N/A Minor page faults: 162166 Major page faults: 0 Voluntary context switches: 2816