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 08:21:42 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 0.457 0.268 0.488- 6 1.63 5 1.64 2 0.537 0.494 0.368- 6 1.64 8 1.65 3 0.303 0.355 0.695- 5 1.63 7 1.65 4 0.306 0.622 0.633- 18 0.98 7 1.65 5 0.324 0.241 0.580- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.586 0.350 0.430- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.253 0.506 0.738- 14 1.48 13 1.49 3 1.65 4 1.65 8 0.565 0.657 0.363- 17 1.50 15 1.50 16 1.50 2 1.65 9 0.342 0.111 0.649- 5 1.48 10 0.205 0.239 0.489- 5 1.49 11 0.644 0.269 0.319- 6 1.49 12 0.683 0.374 0.541- 6 1.49 13 0.104 0.504 0.745- 7 1.49 14 0.317 0.540 0.867- 7 1.48 15 0.434 0.723 0.335- 8 1.50 16 0.663 0.688 0.254- 8 1.50 17 0.624 0.706 0.492- 8 1.50 18 0.264 0.629 0.545- 4 0.98 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) 0.456735030 0.267853730 0.487848890 0.537371070 0.494062610 0.368405890 0.303204190 0.354626340 0.694580540 0.306157040 0.621657000 0.633291680 0.323790010 0.240684040 0.579673020 0.585883910 0.349567600 0.429815870 0.252748380 0.505503280 0.738374550 0.565213520 0.656788000 0.363052390 0.341682890 0.110770580 0.649245760 0.205437400 0.238669920 0.488592100 0.644363790 0.269393760 0.318817640 0.682763760 0.374150700 0.540981090 0.104022110 0.503572660 0.745496930 0.316919340 0.539648990 0.867323440 0.433611530 0.722563320 0.334814450 0.662862000 0.687886300 0.253736330 0.623654200 0.706009420 0.491635140 0.263665950 0.629109820 0.545371900 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) 0.45673503 0.26785373 0.48784889 0.53737107 0.49406261 0.36840589 0.30320419 0.35462634 0.69458054 0.30615704 0.62165700 0.63329168 0.32379001 0.24068404 0.57967302 0.58588391 0.34956760 0.42981587 0.25274838 0.50550328 0.73837455 0.56521352 0.65678800 0.36305239 0.34168289 0.11077058 0.64924576 0.20543740 0.23866992 0.48859210 0.64436379 0.26939376 0.31881764 0.68276376 0.37415070 0.54098109 0.10402211 0.50357266 0.74549693 0.31691934 0.53964899 0.86732344 0.43361153 0.72256332 0.33481445 0.66286200 0.68788630 0.25373633 0.62365420 0.70600942 0.49163514 0.26366595 0.62910982 0.54537190 position of ions in cartesian coordinates (Angst): 4.56735030 2.67853730 4.87848890 5.37371070 4.94062610 3.68405890 3.03204190 3.54626340 6.94580540 3.06157040 6.21657000 6.33291680 3.23790010 2.40684040 5.79673020 5.85883910 3.49567600 4.29815870 2.52748380 5.05503280 7.38374550 5.65213520 6.56788000 3.63052390 3.41682890 1.10770580 6.49245760 2.05437400 2.38669920 4.88592100 6.44363790 2.69393760 3.18817640 6.82763760 3.74150700 5.40981090 1.04022110 5.03572660 7.45496930 3.16919340 5.39648990 8.67323440 4.33611530 7.22563320 3.34814450 6.62862000 6.87886300 2.53736330 6.23654200 7.06009420 4.91635140 2.63665950 6.29109820 5.45371900 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4066 (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 : 632 total energy-change (2. order) : 0.3628224E+03 (-0.1432028E+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 = 840.40723973 -Hartree energ DENC = -2635.64907713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75190462 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01064992 eigenvalues EBANDS = -274.42310185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.82243328 eV energy without entropy = 362.81178336 energy(sigma->0) = 362.81888331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3613633E+03 (-0.3503173E+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 = 840.40723973 -Hartree energ DENC = -2635.64907713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75190462 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00178143 eigenvalues EBANDS = -635.77748804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.45917860 eV energy without entropy = 1.45739717 energy(sigma->0) = 1.45858479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9748359E+02 (-0.9717170E+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 = 840.40723973 -Hartree energ DENC = -2635.64907713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75190462 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02248174 eigenvalues EBANDS = -733.28177654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.02440959 eV energy without entropy = -96.04689133 energy(sigma->0) = -96.03190350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4255407E+01 (-0.4244925E+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 = 840.40723973 -Hartree energ DENC = -2635.64907713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75190462 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02710910 eigenvalues EBANDS = -737.54181063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27981632 eV energy without entropy = -100.30692542 energy(sigma->0) = -100.28885268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8325046E-01 (-0.8322184E-01) number of electron 49.9999893 magnetization augmentation part 2.6738339 magnetization Broyden mixing: rms(total) = 0.22227E+01 rms(broyden)= 0.22217E+01 rms(prec ) = 0.27350E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2635.64907713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75190462 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02682508 eigenvalues EBANDS = -737.62477707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36306678 eV energy without entropy = -100.38989186 energy(sigma->0) = -100.37200847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8651743E+01 (-0.3135129E+01) number of electron 49.9999909 magnetization augmentation part 2.1089356 magnetization Broyden mixing: rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01 rms(prec ) = 0.13030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 1.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2739.15841936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52250449 PAW double counting = 3104.76017474 -3043.17623307 entropy T*S EENTRO = 0.02537295 eigenvalues EBANDS = -630.72711447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71132380 eV energy without entropy = -91.73669675 energy(sigma->0) = -91.71978145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8341130E+00 (-0.1789136E+00) number of electron 49.9999911 magnetization augmentation part 2.0236329 magnetization Broyden mixing: rms(total) = 0.48432E+00 rms(broyden)= 0.48426E+00 rms(prec ) = 0.59210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.1317 1.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2765.31825157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.60534359 PAW double counting = 4720.84399732 -4659.36629369 entropy T*S EENTRO = 0.02446194 eigenvalues EBANDS = -605.70885934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87721083 eV energy without entropy = -90.90167278 energy(sigma->0) = -90.88536481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3911440E+00 (-0.5579030E-01) number of electron 49.9999910 magnetization augmentation part 2.0454123 magnetization Broyden mixing: rms(total) = 0.16917E+00 rms(broyden)= 0.16915E+00 rms(prec ) = 0.23174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.1971 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2780.64787174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86258848 PAW double counting = 5437.14329193 -5375.66951159 entropy T*S EENTRO = 0.02346436 eigenvalues EBANDS = -591.24041918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48606681 eV energy without entropy = -90.50953118 energy(sigma->0) = -90.49388827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9137264E-01 (-0.1329247E-01) number of electron 49.9999910 magnetization augmentation part 2.0488684 magnetization Broyden mixing: rms(total) = 0.43536E-01 rms(broyden)= 0.43514E-01 rms(prec ) = 0.88081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 2.3930 1.1045 1.1045 1.5132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2796.75834185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89633405 PAW double counting = 5742.45458028 -5681.03451967 entropy T*S EENTRO = 0.02312322 eigenvalues EBANDS = -576.01826113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39469418 eV energy without entropy = -90.41781740 energy(sigma->0) = -90.40240192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6159547E-02 (-0.4989430E-02) number of electron 49.9999911 magnetization augmentation part 2.0380862 magnetization Broyden mixing: rms(total) = 0.33905E-01 rms(broyden)= 0.33889E-01 rms(prec ) = 0.57837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 2.1926 2.1926 0.9096 1.1153 1.1153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2805.50668282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26930589 PAW double counting = 5778.51576847 -5717.10986718 entropy T*S EENTRO = 0.02252903 eigenvalues EBANDS = -567.62197894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38853463 eV energy without entropy = -90.41106367 energy(sigma->0) = -90.39604431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4282744E-02 (-0.8641912E-03) number of electron 49.9999911 magnetization augmentation part 2.0420519 magnetization Broyden mixing: rms(total) = 0.11930E-01 rms(broyden)= 0.11925E-01 rms(prec ) = 0.33303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 2.6542 2.1210 1.0540 1.0540 1.1554 1.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2806.14008326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19772229 PAW double counting = 5721.94618682 -5660.50493452 entropy T*S EENTRO = 0.02240689 eigenvalues EBANDS = -566.95650651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39281738 eV energy without entropy = -90.41522426 energy(sigma->0) = -90.40028634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3363315E-02 (-0.5697673E-03) number of electron 49.9999911 magnetization augmentation part 2.0442086 magnetization Broyden mixing: rms(total) = 0.12673E-01 rms(broyden)= 0.12668E-01 rms(prec ) = 0.23887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5621 2.7379 2.7379 1.1872 1.1872 0.9879 1.0484 1.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2808.97448165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28677674 PAW double counting = 5724.92733962 -5663.47629586 entropy T*S EENTRO = 0.02222700 eigenvalues EBANDS = -564.22413746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39618069 eV energy without entropy = -90.41840769 energy(sigma->0) = -90.40358969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.3933747E-02 (-0.1676076E-03) number of electron 49.9999911 magnetization augmentation part 2.0432962 magnetization Broyden mixing: rms(total) = 0.88825E-02 rms(broyden)= 0.88807E-02 rms(prec ) = 0.15091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6629 3.4940 2.3016 2.3016 0.9398 1.0894 1.0894 1.0438 1.0438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2810.15545540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27904489 PAW double counting = 5705.87895798 -5644.42109097 entropy T*S EENTRO = 0.02204609 eigenvalues EBANDS = -563.04600795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40011444 eV energy without entropy = -90.42216053 energy(sigma->0) = -90.40746313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3075963E-02 (-0.1260244E-03) number of electron 49.9999911 magnetization augmentation part 2.0416761 magnetization Broyden mixing: rms(total) = 0.60492E-02 rms(broyden)= 0.60471E-02 rms(prec ) = 0.92671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7428 4.4123 2.4798 2.4798 1.1654 1.1654 1.1045 0.9016 0.9883 0.9883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.56914399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32793899 PAW double counting = 5724.12292388 -5662.66701953 entropy T*S EENTRO = 0.02190070 eigenvalues EBANDS = -561.68218137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40319040 eV energy without entropy = -90.42509110 energy(sigma->0) = -90.41049063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2266091E-02 (-0.3783614E-04) number of electron 49.9999911 magnetization augmentation part 2.0414084 magnetization Broyden mixing: rms(total) = 0.32901E-02 rms(broyden)= 0.32892E-02 rms(prec ) = 0.52741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8659 5.6831 2.7028 2.3037 1.7446 1.0471 1.0471 1.1157 1.1157 0.9498 0.9498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.94201367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32944182 PAW double counting = 5720.75625952 -5659.30156294 entropy T*S EENTRO = 0.02189670 eigenvalues EBANDS = -561.31186884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40545649 eV energy without entropy = -90.42735319 energy(sigma->0) = -90.41275539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1319998E-02 (-0.4017934E-04) number of electron 49.9999911 magnetization augmentation part 2.0427932 magnetization Broyden mixing: rms(total) = 0.27392E-02 rms(broyden)= 0.27368E-02 rms(prec ) = 0.39195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9020 5.9293 2.9402 2.5689 1.6070 1.6070 1.0665 1.0665 1.1302 1.1302 0.9382 0.9382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.81972854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31345400 PAW double counting = 5715.63778120 -5654.18031830 entropy T*S EENTRO = 0.02189608 eigenvalues EBANDS = -561.42225187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40677649 eV energy without entropy = -90.42867257 energy(sigma->0) = -90.41407518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.8204542E-03 (-0.2024306E-04) number of electron 49.9999911 magnetization augmentation part 2.0422291 magnetization Broyden mixing: rms(total) = 0.12557E-02 rms(broyden)= 0.12542E-02 rms(prec ) = 0.17229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8962 6.2747 3.1686 2.4522 2.0492 1.7445 1.0594 1.0594 1.1348 1.1348 0.9939 0.9287 0.7547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.91001157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31626234 PAW double counting = 5719.73506979 -5658.27931664 entropy T*S EENTRO = 0.02186061 eigenvalues EBANDS = -561.33385239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40759694 eV energy without entropy = -90.42945755 energy(sigma->0) = -90.41488381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2000277E-03 (-0.4198575E-05) number of electron 49.9999911 magnetization augmentation part 2.0421520 magnetization Broyden mixing: rms(total) = 0.11817E-02 rms(broyden)= 0.11814E-02 rms(prec ) = 0.15606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9549 7.0774 3.7856 2.6052 2.1822 1.5707 1.0538 1.0538 0.9313 0.9313 1.0845 1.0845 1.0267 1.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.87268178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31366635 PAW double counting = 5719.19345164 -5657.73752571 entropy T*S EENTRO = 0.02185089 eigenvalues EBANDS = -561.36894929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40779697 eV energy without entropy = -90.42964786 energy(sigma->0) = -90.41508060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.8907203E-04 (-0.1479468E-05) number of electron 49.9999911 magnetization augmentation part 2.0422550 magnetization Broyden mixing: rms(total) = 0.44217E-03 rms(broyden)= 0.44191E-03 rms(prec ) = 0.63291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9613 7.2225 4.0554 2.5050 2.3601 1.0730 1.0730 1.3042 1.3042 1.4383 1.1365 1.1365 1.0608 0.8940 0.8940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.85373173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31267864 PAW double counting = 5719.04137762 -5657.58521014 entropy T*S EENTRO = 0.02185586 eigenvalues EBANDS = -561.38724723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40788604 eV energy without entropy = -90.42974190 energy(sigma->0) = -90.41517133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.7448439E-04 (-0.2054498E-05) number of electron 49.9999911 magnetization augmentation part 2.0424343 magnetization Broyden mixing: rms(total) = 0.53822E-03 rms(broyden)= 0.53764E-03 rms(prec ) = 0.69179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0146 7.5688 4.6657 2.8114 2.5867 1.8760 1.0765 1.0765 1.4309 1.1066 1.1066 1.1058 1.1058 0.9422 0.9317 0.8278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.82876406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31140483 PAW double counting = 5718.50864339 -5657.05216776 entropy T*S EENTRO = 0.02186422 eigenvalues EBANDS = -561.41133207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40796053 eV energy without entropy = -90.42982474 energy(sigma->0) = -90.41524860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2817295E-04 (-0.3948976E-06) number of electron 49.9999911 magnetization augmentation part 2.0423876 magnetization Broyden mixing: rms(total) = 0.32178E-03 rms(broyden)= 0.32175E-03 rms(prec ) = 0.41009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9813 7.7736 4.7413 2.9009 2.5276 1.8633 1.7213 1.0845 1.0845 1.0349 1.0349 1.1258 1.1258 0.9192 0.9192 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.83547951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31202054 PAW double counting = 5718.87976326 -5657.42348752 entropy T*S EENTRO = 0.02185988 eigenvalues EBANDS = -561.40505627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40798870 eV energy without entropy = -90.42984858 energy(sigma->0) = -90.41527533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.4179323E-05 (-0.1808553E-06) number of electron 49.9999911 magnetization augmentation part 2.0423876 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.40723973 -Hartree energ DENC = -2811.83868522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31221080 PAW double counting = 5718.97147275 -5657.51523299 entropy T*S EENTRO = 0.02185641 eigenvalues EBANDS = -561.40200555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40799288 eV energy without entropy = -90.42984929 energy(sigma->0) = -90.41527835 -------------------------------------------------------------------------------------------------------- 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 -79.6892 2 -79.5950 3 -79.6326 4 -79.6587 5 -93.0752 6 -93.0936 7 -92.9866 8 -92.7289 9 -39.5931 10 -39.6132 11 -39.6180 12 -39.6202 13 -39.6107 14 -39.6449 15 -39.7269 16 -39.5977 17 -39.6110 18 -43.8994 E-fermi : -5.7610 XC(G=0): -2.6750 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1912 2.00000 2 -23.9637 2.00000 3 -23.6109 2.00000 4 -23.3114 2.00000 5 -14.1136 2.00000 6 -13.3549 2.00000 7 -12.5472 2.00000 8 -11.6004 2.00000 9 -10.4537 2.00000 10 -9.7924 2.00000 11 -9.4362 2.00000 12 -9.1346 2.00000 13 -8.9825 2.00000 14 -8.7145 2.00000 15 -8.3028 2.00000 16 -8.0753 2.00000 17 -7.8773 2.00000 18 -7.6657 2.00000 19 -7.2355 2.00000 20 -6.7938 2.00000 21 -6.6865 2.00000 22 -6.4369 2.00002 23 -6.4060 2.00005 24 -6.0887 2.04258 25 -5.9111 1.95268 26 -0.1423 0.00000 27 0.1704 0.00000 28 0.5972 0.00000 29 0.6440 0.00000 30 0.6883 0.00000 31 1.0936 0.00000 32 1.4838 0.00000 33 1.5514 0.00000 34 1.6363 0.00000 35 1.6826 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1916 2.00000 2 -23.9642 2.00000 3 -23.6114 2.00000 4 -23.3119 2.00000 5 -14.1139 2.00000 6 -13.3552 2.00000 7 -12.5476 2.00000 8 -11.6011 2.00000 9 -10.4526 2.00000 10 -9.7935 2.00000 11 -9.4381 2.00000 12 -9.1338 2.00000 13 -8.9825 2.00000 14 -8.7155 2.00000 15 -8.3035 2.00000 16 -8.0755 2.00000 17 -7.8779 2.00000 18 -7.6660 2.00000 19 -7.2367 2.00000 20 -6.7951 2.00000 21 -6.6876 2.00000 22 -6.4397 2.00002 23 -6.4067 2.00005 24 -6.0826 2.04537 25 -5.9180 1.97217 26 -0.0192 0.00000 27 0.2550 0.00000 28 0.5206 0.00000 29 0.6160 0.00000 30 0.7507 0.00000 31 0.9415 0.00000 32 1.1891 0.00000 33 1.4727 0.00000 34 1.6654 0.00000 35 1.7895 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.325E+02 0.151E+03 0.562E+02 0.330E+02 -.162E+03 -.629E+02 -.473E+00 0.111E+02 0.670E+01 0.163E-03 -.361E-03 -.196E-05 -.185E+02 -.429E+02 0.126E+03 0.354E+01 0.392E+02 -.137E+03 0.151E+02 0.365E+01 0.112E+02 0.518E-03 0.157E-03 0.296E-03 0.456E+02 0.784E+02 -.148E+03 -.398E+02 -.845E+02 0.163E+03 -.581E+01 0.637E+01 -.147E+02 -.260E-03 -.306E-03 0.142E-03 0.169E+01 -.181E+03 -.205E+02 0.262E+02 0.201E+03 0.360E+02 -.281E+02 -.199E+02 -.159E+02 0.198E-03 0.903E-03 0.116E-03 0.933E+02 0.145E+03 0.611E+01 -.958E+02 -.148E+03 -.610E+01 0.249E+01 0.257E+01 -.141E+00 -.181E-03 -.387E-04 0.315E-03 -.156E+03 0.669E+02 0.286E+02 0.160E+03 -.676E+02 -.286E+02 -.366E+01 0.768E+00 -.610E-01 0.415E-03 -.567E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4079928804 eV energy without entropy= -90.4298492902 energy(sigma->0) = -90.41527835 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.221 2 1.234 2.971 0.005 4.211 3 1.235 2.978 0.005 4.218 4 1.246 2.939 0.010 4.195 5 0.670 0.960 0.315 1.944 6 0.669 0.956 0.309 1.934 7 0.675 0.960 0.298 1.932 8 0.686 0.972 0.201 1.859 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.151 0.005 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.420 User time (sec): 155.672 System time (sec): 0.748 Elapsed time (sec): 156.540 Maximum memory used (kb): 884108. Average memory used (kb): N/A Minor page faults: 172503 Major page faults: 0 Voluntary context switches: 2415