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 2024.09.29 21:29:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.495- 5 1.64 6 1.64 2 0.559 0.451 0.401- 6 1.64 8 1.64 3 0.328 0.357 0.675- 7 1.64 5 1.64 4 0.368 0.587 0.538- 8 1.66 7 1.66 5 0.336 0.217 0.588- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.603 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.295 0.517 0.670- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.507 0.599 0.448- 16 1.48 17 1.48 2 1.64 4 1.66 9 0.343 0.105 0.685- 5 1.49 10 0.218 0.207 0.497- 5 1.49 11 0.659 0.228 0.326- 6 1.49 12 0.703 0.307 0.555- 6 1.49 13 0.147 0.533 0.662- 7 1.49 14 0.346 0.572 0.798- 7 1.49 15 0.322 0.883 0.413- 18 0.74 16 0.489 0.674 0.322- 8 1.48 17 0.609 0.665 0.534- 8 1.48 18 0.306 0.856 0.480- 15 0.74 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) 0.471696700 0.214995150 0.495090540 0.559297040 0.450930180 0.400515950 0.327847310 0.356715800 0.674739020 0.367896690 0.586609700 0.537670620 0.336182500 0.217417240 0.587693130 0.603395660 0.299044380 0.444247860 0.294760190 0.516889790 0.669969620 0.507138760 0.599368640 0.448355460 0.342600460 0.104771650 0.684782760 0.217829650 0.207175010 0.497055570 0.658535080 0.227510630 0.326086830 0.703172360 0.306738280 0.554911140 0.147356950 0.533214950 0.662178650 0.345846040 0.572428780 0.797925820 0.322240000 0.882892860 0.413479230 0.489331460 0.674319760 0.322445010 0.608735930 0.665130010 0.533737750 0.306223340 0.856365160 0.480173060 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) 0.47169670 0.21499515 0.49509054 0.55929704 0.45093018 0.40051595 0.32784731 0.35671580 0.67473902 0.36789669 0.58660970 0.53767062 0.33618250 0.21741724 0.58769313 0.60339566 0.29904438 0.44424786 0.29476019 0.51688979 0.66996962 0.50713876 0.59936864 0.44835546 0.34260046 0.10477165 0.68478276 0.21782965 0.20717501 0.49705557 0.65853508 0.22751063 0.32608683 0.70317236 0.30673828 0.55491114 0.14735695 0.53321495 0.66217865 0.34584604 0.57242878 0.79792582 0.32224000 0.88289286 0.41347923 0.48933146 0.67431976 0.32244501 0.60873593 0.66513001 0.53373775 0.30622334 0.85636516 0.48017306 position of ions in cartesian coordinates (Angst): 4.71696700 2.14995150 4.95090540 5.59297040 4.50930180 4.00515950 3.27847310 3.56715800 6.74739020 3.67896690 5.86609700 5.37670620 3.36182500 2.17417240 5.87693130 6.03395660 2.99044380 4.44247860 2.94760190 5.16889790 6.69969620 5.07138760 5.99368640 4.48355460 3.42600460 1.04771650 6.84782760 2.17829650 2.07175010 4.97055570 6.58535080 2.27510630 3.26086830 7.03172360 3.06738280 5.54911140 1.47356950 5.33214950 6.62178650 3.45846040 5.72428780 7.97925820 3.22240000 8.82892860 4.13479230 4.89331460 6.74319760 3.22445010 6.08735930 6.65130010 5.33737750 3.06223340 8.56365160 4.80173060 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4061 (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) : 0.3738074E+03 (-0.1428041E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -2862.91603025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03621838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01792672 eigenvalues EBANDS = -266.99010759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.80738950 eV energy without entropy = 373.78946278 energy(sigma->0) = 373.80141393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3718829E+03 (-0.3593467E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -2862.91603025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03621838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00415937 eigenvalues EBANDS = -638.85920164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.92452810 eV energy without entropy = 1.92036873 energy(sigma->0) = 1.92314164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9872519E+02 (-0.9839997E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -2862.91603025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03621838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01464414 eigenvalues EBANDS = -737.59488026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.80066575 eV energy without entropy = -96.81530989 energy(sigma->0) = -96.80554713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4420675E+01 (-0.4410974E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -2862.91603025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03621838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01873430 eigenvalues EBANDS = -742.01964555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22134088 eV energy without entropy = -101.24007518 energy(sigma->0) = -101.22758565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8627819E-01 (-0.8623212E-01) number of electron 49.9999980 magnetization augmentation part 2.7001869 magnetization Broyden mixing: rms(total) = 0.22664E+01 rms(broyden)= 0.22655E+01 rms(prec ) = 0.27714E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -2862.91603025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03621838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01840690 eigenvalues EBANDS = -742.10559634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30761907 eV energy without entropy = -101.32602597 energy(sigma->0) = -101.31375470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8676152E+01 (-0.3090037E+01) number of electron 49.9999980 magnetization augmentation part 2.1309103 magnetization Broyden mixing: rms(total) = 0.11911E+01 rms(broyden)= 0.11908E+01 rms(prec ) = 0.13245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1855 1.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -2964.88560142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87712665 PAW double counting = 3146.24485023 -3084.63213213 entropy T*S EENTRO = 0.01742662 eigenvalues EBANDS = -636.82285266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63146729 eV energy without entropy = -92.64889391 energy(sigma->0) = -92.63727616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8828686E+00 (-0.1689846E+00) number of electron 49.9999979 magnetization augmentation part 2.0459885 magnetization Broyden mixing: rms(total) = 0.47858E+00 rms(broyden)= 0.47851E+00 rms(prec ) = 0.58319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 1.1061 1.4402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -2991.06615068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05147464 PAW double counting = 4848.22487577 -4786.73396643 entropy T*S EENTRO = 0.01527097 eigenvalues EBANDS = -611.80981843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74859873 eV energy without entropy = -91.76386970 energy(sigma->0) = -91.75368905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3780909E+00 (-0.5427484E-01) number of electron 49.9999981 magnetization augmentation part 2.0641214 magnetization Broyden mixing: rms(total) = 0.16417E+00 rms(broyden)= 0.16415E+00 rms(prec ) = 0.22356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 2.1932 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3006.91237480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36666580 PAW double counting = 5607.27404051 -5545.79717468 entropy T*S EENTRO = 0.01407973 eigenvalues EBANDS = -596.88545980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37050782 eV energy without entropy = -91.38458755 energy(sigma->0) = -91.37520106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8316849E-01 (-0.1317282E-01) number of electron 49.9999981 magnetization augmentation part 2.0661311 magnetization Broyden mixing: rms(total) = 0.42898E-01 rms(broyden)= 0.42876E-01 rms(prec ) = 0.86197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 2.4244 1.0918 1.0918 1.6908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3022.76748282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37290815 PAW double counting = 5903.15870022 -5841.73528125 entropy T*S EENTRO = 0.01407699 eigenvalues EBANDS = -581.89997605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28733933 eV energy without entropy = -91.30141632 energy(sigma->0) = -91.29203166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8902780E-02 (-0.4215285E-02) number of electron 49.9999981 magnetization augmentation part 2.0562400 magnetization Broyden mixing: rms(total) = 0.29203E-01 rms(broyden)= 0.29192E-01 rms(prec ) = 0.52867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6497 2.4841 2.4841 0.9543 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3032.50253703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75023842 PAW double counting = 5911.03866288 -5849.62866378 entropy T*S EENTRO = 0.01438970 eigenvalues EBANDS = -572.52024217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27843655 eV energy without entropy = -91.29282625 energy(sigma->0) = -91.28323312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4543346E-02 (-0.1221126E-02) number of electron 49.9999981 magnetization augmentation part 2.0631985 magnetization Broyden mixing: rms(total) = 0.14497E-01 rms(broyden)= 0.14489E-01 rms(prec ) = 0.29968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6312 2.7249 2.2275 1.5831 0.9460 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3034.02111482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66772196 PAW double counting = 5831.64106665 -5770.18457833 entropy T*S EENTRO = 0.01431339 eigenvalues EBANDS = -570.97010419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28297990 eV energy without entropy = -91.29729328 energy(sigma->0) = -91.28775103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2828589E-02 (-0.2306740E-03) number of electron 49.9999981 magnetization augmentation part 2.0633372 magnetization Broyden mixing: rms(total) = 0.10957E-01 rms(broyden)= 0.10957E-01 rms(prec ) = 0.19802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7917 3.6501 2.4779 2.1354 1.1605 1.1605 0.9426 1.0147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3036.76946311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75849388 PAW double counting = 5848.05950842 -5786.60110879 entropy T*S EENTRO = 0.01431438 eigenvalues EBANDS = -568.31726870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28580849 eV energy without entropy = -91.30012287 energy(sigma->0) = -91.29057995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4034296E-02 (-0.2246940E-03) number of electron 49.9999981 magnetization augmentation part 2.0602129 magnetization Broyden mixing: rms(total) = 0.49181E-02 rms(broyden)= 0.49127E-02 rms(prec ) = 0.92837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7846 4.0213 2.5021 2.1552 0.9486 1.1740 1.1740 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3038.82918668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79432283 PAW double counting = 5855.05243784 -5793.59592668 entropy T*S EENTRO = 0.01436484 eigenvalues EBANDS = -566.29557036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28984278 eV energy without entropy = -91.30420762 energy(sigma->0) = -91.29463106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3076906E-02 (-0.7244336E-04) number of electron 49.9999981 magnetization augmentation part 2.0616230 magnetization Broyden mixing: rms(total) = 0.31596E-02 rms(broyden)= 0.31576E-02 rms(prec ) = 0.56962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9537 5.6598 2.7157 2.3290 1.6002 0.9377 1.0808 1.0808 1.0896 1.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3039.03135462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77990197 PAW double counting = 5851.61472601 -5790.15540374 entropy T*S EENTRO = 0.01434725 eigenvalues EBANDS = -566.08485199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29291969 eV energy without entropy = -91.30726694 energy(sigma->0) = -91.29770211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1764466E-02 (-0.2776471E-04) number of electron 49.9999981 magnetization augmentation part 2.0607401 magnetization Broyden mixing: rms(total) = 0.26666E-02 rms(broyden)= 0.26656E-02 rms(prec ) = 0.40515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 5.8339 2.6847 2.3103 1.7825 1.1099 1.1099 0.9421 0.9421 1.0053 1.0053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3039.36575075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78778359 PAW double counting = 5856.23323550 -5794.77748530 entropy T*S EENTRO = 0.01436151 eigenvalues EBANDS = -565.75654414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29468416 eV energy without entropy = -91.30904566 energy(sigma->0) = -91.29947133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.8398312E-03 (-0.1468333E-04) number of electron 49.9999981 magnetization augmentation part 2.0608270 magnetization Broyden mixing: rms(total) = 0.13175E-02 rms(broyden)= 0.13162E-02 rms(prec ) = 0.23778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9911 6.7959 3.1457 2.5106 1.9667 1.1670 1.1670 1.1997 0.9593 0.9593 1.0153 1.0153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3039.33385349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78267240 PAW double counting = 5853.63367976 -5792.17666108 entropy T*S EENTRO = 0.01436349 eigenvalues EBANDS = -565.78544050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29552399 eV energy without entropy = -91.30988747 energy(sigma->0) = -91.30031182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.7678934E-03 (-0.8620972E-05) number of electron 49.9999981 magnetization augmentation part 2.0610866 magnetization Broyden mixing: rms(total) = 0.14045E-02 rms(broyden)= 0.14043E-02 rms(prec ) = 0.18528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 7.0295 3.3513 2.5054 2.1814 1.5382 1.1244 1.1244 0.8892 0.9349 0.9349 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3039.26843262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77789777 PAW double counting = 5852.64214318 -5791.18453033 entropy T*S EENTRO = 0.01435520 eigenvalues EBANDS = -565.84744052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29629188 eV energy without entropy = -91.31064708 energy(sigma->0) = -91.30107695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1788952E-03 (-0.1579487E-05) number of electron 49.9999981 magnetization augmentation part 2.0611937 magnetization Broyden mixing: rms(total) = 0.10803E-02 rms(broyden)= 0.10802E-02 rms(prec ) = 0.13907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1111 7.4685 4.3336 2.6352 2.6352 1.8130 1.1825 1.1825 1.2448 1.0614 0.9405 0.9405 1.0030 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3039.23884124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77616045 PAW double counting = 5851.59621144 -5790.13814992 entropy T*S EENTRO = 0.01435478 eigenvalues EBANDS = -565.87592172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29647078 eV energy without entropy = -91.31082555 energy(sigma->0) = -91.30125570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.1689728E-03 (-0.6316147E-05) number of electron 49.9999981 magnetization augmentation part 2.0608313 magnetization Broyden mixing: rms(total) = 0.89617E-03 rms(broyden)= 0.89507E-03 rms(prec ) = 0.11520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9937 7.5056 4.4072 2.5709 2.5709 1.8843 1.1644 1.1644 1.1135 1.1135 0.9554 0.9554 1.0080 1.0080 0.4906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3039.25541455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77795380 PAW double counting = 5852.62965294 -5791.17203867 entropy T*S EENTRO = 0.01435846 eigenvalues EBANDS = -565.86086716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29663975 eV energy without entropy = -91.31099821 energy(sigma->0) = -91.30142590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.8238599E-06 (-0.4506218E-06) number of electron 49.9999981 magnetization augmentation part 2.0608313 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.93456424 -Hartree energ DENC = -3039.25524268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77802161 PAW double counting = 5852.62037253 -5791.16271358 entropy T*S EENTRO = 0.01435766 eigenvalues EBANDS = -565.86115155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29664057 eV energy without entropy = -91.31099824 energy(sigma->0) = -91.30142646 -------------------------------------------------------------------------------------------------------- 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 -79.6469 2 -79.6991 3 -79.7218 4 -79.7133 5 -93.1284 6 -93.1207 7 -93.1973 8 -93.1718 9 -39.6521 10 -39.6312 11 -39.6812 12 -39.6249 13 -39.7372 14 -39.7063 15 -40.5080 16 -39.7713 17 -39.6667 18 -40.5179 E-fermi : -5.7169 XC(G=0): -2.5918 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2900 2.00000 2 -23.7987 2.00000 3 -23.7170 2.00000 4 -23.2039 2.00000 5 -14.2686 2.00000 6 -13.0633 2.00000 7 -12.9966 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0.5000 band No. band energies occupation 1 -24.2905 2.00000 2 -23.7993 2.00000 3 -23.7175 2.00000 4 -23.2044 2.00000 5 -14.2688 2.00000 6 -13.0635 2.00000 7 -12.9969 2.00000 8 -11.0210 2.00000 9 -10.3153 2.00000 10 -9.6529 2.00000 11 -9.3960 2.00000 12 -9.2031 2.00000 13 -9.1858 2.00000 14 -9.0358 2.00000 15 -8.7564 2.00000 16 -8.4833 2.00000 17 -8.1463 2.00000 18 -7.6722 2.00000 19 -7.5618 2.00000 20 -7.1441 2.00000 21 -6.9299 2.00000 22 -6.8111 2.00000 23 -6.2168 2.00232 24 -6.1770 2.00539 25 -5.8810 1.99026 26 0.3054 0.00000 27 0.4252 0.00000 28 0.5051 0.00000 29 0.5981 0.00000 30 0.7513 0.00000 31 0.8347 0.00000 32 1.3279 0.00000 33 1.6517 0.00000 34 1.6948 0.00000 35 1.7713 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2904 2.00000 2 -23.7992 2.00000 3 -23.7176 2.00000 4 -23.2044 2.00000 5 -14.2682 2.00000 6 -13.0638 2.00000 7 -12.9987 2.00000 8 -11.0195 2.00000 9 -10.2914 2.00000 10 -9.6290 2.00000 11 -9.4969 2.00000 12 -9.2671 2.00000 13 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0.320E+01 0.906E+01 0.120E+02 0.175E-02 -.735E-02 -.394E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71697 2.14995 4.95091 0.021609 -0.064337 0.015489 5.59297 4.50930 4.00516 0.070224 0.010298 0.008581 3.27847 3.56716 6.74739 0.070336 -0.262077 -0.019674 3.67897 5.86610 5.37671 -0.077857 -0.084314 0.153826 3.36182 2.17417 5.87693 -0.026886 -0.084944 -0.011138 6.03396 2.99044 4.44248 -0.043378 -0.113785 0.050282 2.94760 5.16890 6.69970 0.199323 0.172012 -0.288091 5.07139 5.99369 4.48355 -0.141448 -0.240500 0.255003 3.42600 1.04772 6.84783 -0.010466 0.037441 -0.048002 2.17830 2.07175 4.97056 0.052723 -0.000915 0.061916 6.58535 2.27511 3.26087 -0.030323 0.090853 0.008836 7.03172 3.06738 5.54911 -0.006111 0.008101 -0.007707 1.47357 5.33215 6.62179 -0.009818 0.153295 -0.190836 3.45846 5.72429 7.97926 0.108387 0.152374 -0.073344 3.22240 8.82893 4.13479 0.114716 0.249351 -0.509584 4.89331 6.74320 3.22445 -0.302956 0.130494 -0.018320 6.08736 6.65130 5.33738 0.146583 0.027892 0.111155 3.06223 8.56365 4.80173 -0.134656 -0.181241 0.501609 ----------------------------------------------------------------------------------- total drift: -0.005331 -0.016164 -0.003073 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2966405719 eV energy without entropy= -91.3109982364 energy(sigma->0) = -91.30142646 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 3 1.237 2.976 0.005 4.218 4 1.234 2.960 0.005 4.199 5 0.672 0.955 0.306 1.932 6 0.671 0.957 0.307 1.935 7 0.672 0.951 0.301 1.924 8 0.672 0.952 0.300 1.925 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.160 0.001 0.000 0.162 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.154 18 0.160 0.001 0.000 0.161 -------------------------------------------------- tot 9.17 15.71 1.23 26.11 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 150.335 User time (sec): 149.623 System time (sec): 0.712 Elapsed time (sec): 150.489 Maximum memory used (kb): 884168. Average memory used (kb): N/A Minor page faults: 142934 Major page faults: 0 Voluntary context switches: 2141