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 01:50:38 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 0.471 0.221 0.490- 6 1.64 5 1.64 2 0.565 0.459 0.403- 6 1.64 8 1.64 3 0.326 0.351 0.678- 7 1.64 5 1.65 4 0.372 0.580 0.545- 8 1.64 7 1.65 5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.604 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.676- 13 1.48 14 1.48 3 1.64 4 1.65 8 0.507 0.604 0.454- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.329 0.098 0.661- 5 1.49 10 0.217 0.228 0.483- 5 1.49 11 0.663 0.241 0.326- 6 1.48 12 0.699 0.313 0.560- 6 1.49 13 0.154 0.539 0.666- 7 1.48 14 0.357 0.569 0.801- 7 1.48 15 0.332 0.857 0.423- 18 0.75 16 0.474 0.681 0.331- 8 1.48 17 0.609 0.675 0.536- 8 1.49 18 0.299 0.816 0.476- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471204130 0.221078970 0.489557390 0.564660480 0.459460720 0.402735560 0.326303900 0.350945150 0.677876700 0.372463580 0.580457070 0.544710170 0.332101020 0.220757210 0.577197290 0.604374650 0.306233560 0.445247810 0.299688090 0.513022430 0.676031540 0.506725520 0.604104060 0.453745410 0.328597770 0.098289130 0.661367780 0.216852610 0.227535460 0.483013100 0.662734170 0.240513200 0.326116400 0.699298110 0.313465550 0.559500840 0.153995150 0.539398210 0.665921380 0.356617390 0.569057020 0.801172510 0.332491550 0.856594780 0.423379400 0.473920230 0.680767350 0.331235650 0.609175310 0.674690470 0.535799670 0.298882530 0.816147620 0.476449330 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) 0.47120413 0.22107897 0.48955739 0.56466048 0.45946072 0.40273556 0.32630390 0.35094515 0.67787670 0.37246358 0.58045707 0.54471017 0.33210102 0.22075721 0.57719729 0.60437465 0.30623356 0.44524781 0.29968809 0.51302243 0.67603154 0.50672552 0.60410406 0.45374541 0.32859777 0.09828913 0.66136778 0.21685261 0.22753546 0.48301310 0.66273417 0.24051320 0.32611640 0.69929811 0.31346555 0.55950084 0.15399515 0.53939821 0.66592138 0.35661739 0.56905702 0.80117251 0.33249155 0.85659478 0.42337940 0.47392023 0.68076735 0.33123565 0.60917531 0.67469047 0.53579967 0.29888253 0.81614762 0.47644933 position of ions in cartesian coordinates (Angst): 4.71204130 2.21078970 4.89557390 5.64660480 4.59460720 4.02735560 3.26303900 3.50945150 6.77876700 3.72463580 5.80457070 5.44710170 3.32101020 2.20757210 5.77197290 6.04374650 3.06233560 4.45247810 2.99688090 5.13022430 6.76031540 5.06725520 6.04104060 4.53745410 3.28597770 0.98289130 6.61367780 2.16852610 2.27535460 4.83013100 6.62734170 2.40513200 3.26116400 6.99298110 3.13465550 5.59500840 1.53995150 5.39398210 6.65921380 3.56617390 5.69057020 8.01172510 3.32491550 8.56594780 4.23379400 4.73920230 6.80767350 3.31235650 6.09175310 6.74690470 5.35799670 2.98882530 8.16147620 4.76449330 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4065 (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) : 0.3759887E+03 (-0.1428416E+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 = 1094.69235149 -Hartree energ DENC = -2884.89092809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19858517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00539027 eigenvalues EBANDS = -266.74147644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.98874038 eV energy without entropy = 375.98335011 energy(sigma->0) = 375.98694362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3725727E+03 (-0.3596439E+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 = 1094.69235149 -Hartree energ DENC = -2884.89092809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19858517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00477132 eigenvalues EBANDS = -639.31353629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41606159 eV energy without entropy = 3.41129027 energy(sigma->0) = 3.41447115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1002252E+03 (-0.9988808E+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 = 1094.69235149 -Hartree energ DENC = -2884.89092809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19858517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01521253 eigenvalues EBANDS = -739.54922611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.80918703 eV energy without entropy = -96.82439955 energy(sigma->0) = -96.81425787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4403950E+01 (-0.4393176E+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 = 1094.69235149 -Hartree energ DENC = -2884.89092809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19858517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01956139 eigenvalues EBANDS = -743.95752518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21313723 eV energy without entropy = -101.23269862 energy(sigma->0) = -101.21965770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8639602E-01 (-0.8636355E-01) number of electron 50.0000072 magnetization augmentation part 2.7014886 magnetization Broyden mixing: rms(total) = 0.22777E+01 rms(broyden)= 0.22768E+01 rms(prec ) = 0.27801E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -2884.89092809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19858517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01916204 eigenvalues EBANDS = -744.04352185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29953326 eV energy without entropy = -101.31869529 energy(sigma->0) = -101.30592060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8673176E+01 (-0.3082736E+01) number of electron 50.0000059 magnetization augmentation part 2.1346520 magnetization Broyden mixing: rms(total) = 0.11941E+01 rms(broyden)= 0.11937E+01 rms(prec ) = 0.13268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 1.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -2987.02883884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02421767 PAW double counting = 3167.22202982 -3105.61965880 entropy T*S EENTRO = 0.01922203 eigenvalues EBANDS = -638.57083230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62635775 eV energy without entropy = -92.64557977 energy(sigma->0) = -92.63276509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8760528E+00 (-0.1719102E+00) number of electron 50.0000058 magnetization augmentation part 2.0471886 magnetization Broyden mixing: rms(total) = 0.48042E+00 rms(broyden)= 0.48035E+00 rms(prec ) = 0.58466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.1150 1.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3013.90358146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22145598 PAW double counting = 4906.31666823 -4844.84708344 entropy T*S EENTRO = 0.01640807 eigenvalues EBANDS = -612.88167499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75030492 eV energy without entropy = -91.76671299 energy(sigma->0) = -91.75577428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3788911E+00 (-0.5501353E-01) number of electron 50.0000059 magnetization augmentation part 2.0663419 magnetization Broyden mixing: rms(total) = 0.16341E+00 rms(broyden)= 0.16339E+00 rms(prec ) = 0.22290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1952 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3029.61971549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51901199 PAW double counting = 5678.25402463 -5616.79697265 entropy T*S EENTRO = 0.01463096 eigenvalues EBANDS = -598.06989594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37141381 eV energy without entropy = -91.38604477 energy(sigma->0) = -91.37629080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8311940E-01 (-0.1323918E-01) number of electron 50.0000059 magnetization augmentation part 2.0688613 magnetization Broyden mixing: rms(total) = 0.42487E-01 rms(broyden)= 0.42466E-01 rms(prec ) = 0.86098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5950 2.4569 1.0988 1.0988 1.7257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3045.48003737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52103189 PAW double counting = 5985.86538001 -5924.46196244 entropy T*S EENTRO = 0.01448681 eigenvalues EBANDS = -583.07469599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28829441 eV energy without entropy = -91.30278122 energy(sigma->0) = -91.29312335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8865082E-02 (-0.4751472E-02) number of electron 50.0000059 magnetization augmentation part 2.0579242 magnetization Broyden mixing: rms(total) = 0.30903E-01 rms(broyden)= 0.30890E-01 rms(prec ) = 0.53597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6561 2.4995 2.4995 0.9520 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3055.73866738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92231353 PAW double counting = 5999.19879076 -5937.81148020 entropy T*S EENTRO = 0.01481807 eigenvalues EBANDS = -573.19270679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27942933 eV energy without entropy = -91.29424740 energy(sigma->0) = -91.28436869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4684938E-02 (-0.1447456E-02) number of electron 50.0000059 magnetization augmentation part 2.0657581 magnetization Broyden mixing: rms(total) = 0.15449E-01 rms(broyden)= 0.15441E-01 rms(prec ) = 0.30363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6671 2.8078 1.9644 1.9644 0.9484 1.1588 1.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3056.80299322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81517076 PAW double counting = 5911.74387448 -5850.30655103 entropy T*S EENTRO = 0.01472937 eigenvalues EBANDS = -572.07584731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28411427 eV energy without entropy = -91.29884364 energy(sigma->0) = -91.28902406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2790632E-02 (-0.2998441E-03) number of electron 50.0000059 magnetization augmentation part 2.0662082 magnetization Broyden mixing: rms(total) = 0.12044E-01 rms(broyden)= 0.12044E-01 rms(prec ) = 0.20109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7959 3.6875 2.5820 1.9838 0.9793 1.0389 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3059.78056605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91668470 PAW double counting = 5932.63731027 -5871.19817928 entropy T*S EENTRO = 0.01468345 eigenvalues EBANDS = -569.20434068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28690490 eV energy without entropy = -91.30158835 energy(sigma->0) = -91.29179938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.3731149E-02 (-0.1863122E-03) number of electron 50.0000059 magnetization augmentation part 2.0631427 magnetization Broyden mixing: rms(total) = 0.46392E-02 rms(broyden)= 0.46347E-02 rms(prec ) = 0.89914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8373 4.2700 2.5149 2.1590 1.4115 0.9492 1.0609 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3061.47977276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93784374 PAW double counting = 5935.62721478 -5874.19064464 entropy T*S EENTRO = 0.01473475 eigenvalues EBANDS = -567.52751461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29063605 eV energy without entropy = -91.30537080 energy(sigma->0) = -91.29554763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3338405E-02 (-0.6311164E-04) number of electron 50.0000059 magnetization augmentation part 2.0630484 magnetization Broyden mixing: rms(total) = 0.33786E-02 rms(broyden)= 0.33764E-02 rms(prec ) = 0.55628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9291 5.4992 2.6476 2.4401 1.5600 0.9055 1.0790 1.0790 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.03801871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94247012 PAW double counting = 5941.23776100 -5879.80150802 entropy T*S EENTRO = 0.01477675 eigenvalues EBANDS = -566.97695828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29397445 eV energy without entropy = -91.30875121 energy(sigma->0) = -91.29890004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1546719E-02 (-0.1963508E-04) number of electron 50.0000059 magnetization augmentation part 2.0623396 magnetization Broyden mixing: rms(total) = 0.39626E-02 rms(broyden)= 0.39620E-02 rms(prec ) = 0.53274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9406 5.9583 2.7271 2.2929 1.8755 1.2023 1.2023 0.9546 0.9546 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.33446720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95110810 PAW double counting = 5944.29742402 -5882.86377157 entropy T*S EENTRO = 0.01476873 eigenvalues EBANDS = -566.68808593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29552117 eV energy without entropy = -91.31028990 energy(sigma->0) = -91.30044408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1214943E-02 (-0.3652864E-04) number of electron 50.0000059 magnetization augmentation part 2.0636080 magnetization Broyden mixing: rms(total) = 0.18566E-02 rms(broyden)= 0.18534E-02 rms(prec ) = 0.26817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9922 6.8003 3.1837 2.5403 1.9622 1.1573 1.1573 1.1671 0.9526 0.9526 1.0206 1.0206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.10723042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93332521 PAW double counting = 5934.78856611 -5873.35132948 entropy T*S EENTRO = 0.01473253 eigenvalues EBANDS = -566.90230276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29673612 eV energy without entropy = -91.31146864 energy(sigma->0) = -91.30164696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3778874E-03 (-0.5565151E-05) number of electron 50.0000059 magnetization augmentation part 2.0637063 magnetization Broyden mixing: rms(total) = 0.15272E-02 rms(broyden)= 0.15269E-02 rms(prec ) = 0.19646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9663 7.0196 3.3595 2.5615 2.1070 1.5217 1.0279 1.0279 1.1356 1.1356 0.9201 0.9201 0.8586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.12294629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93363728 PAW double counting = 5935.98995933 -5874.55329583 entropy T*S EENTRO = 0.01474863 eigenvalues EBANDS = -566.88671981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29711400 eV energy without entropy = -91.31186264 energy(sigma->0) = -91.30203021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.2301256E-03 (-0.3965398E-05) number of electron 50.0000059 magnetization augmentation part 2.0636383 magnetization Broyden mixing: rms(total) = 0.11882E-02 rms(broyden)= 0.11877E-02 rms(prec ) = 0.14633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0200 7.2907 4.0276 2.5127 2.5127 1.7745 1.1522 1.1522 1.0732 1.0732 0.9094 0.9094 0.9358 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.09021664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93204061 PAW double counting = 5935.70580396 -5874.26902754 entropy T*S EENTRO = 0.01475580 eigenvalues EBANDS = -566.91820300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29734413 eV energy without entropy = -91.31209993 energy(sigma->0) = -91.30226273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1274072E-03 (-0.1406492E-05) number of electron 50.0000059 magnetization augmentation part 2.0634700 magnetization Broyden mixing: rms(total) = 0.53044E-03 rms(broyden)= 0.53029E-03 rms(prec ) = 0.68257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0154 7.5916 4.3120 2.7029 2.3911 1.8787 0.9907 0.9907 1.1834 1.1834 1.1099 1.1099 0.9341 0.9187 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.09226378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93270246 PAW double counting = 5936.80095517 -5875.36456834 entropy T*S EENTRO = 0.01475538 eigenvalues EBANDS = -566.91655511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29747154 eV energy without entropy = -91.31222691 energy(sigma->0) = -91.30239000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3276515E-04 (-0.9452692E-06) number of electron 50.0000059 magnetization augmentation part 2.0632783 magnetization Broyden mixing: rms(total) = 0.23597E-03 rms(broyden)= 0.23544E-03 rms(prec ) = 0.32337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9770 7.6677 4.4029 2.6555 2.4959 1.8225 0.9911 0.9911 1.2096 1.2096 1.1705 1.1705 1.2110 0.9360 0.9360 0.7849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.11288298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93411854 PAW double counting = 5937.39586775 -5875.95976646 entropy T*S EENTRO = 0.01475224 eigenvalues EBANDS = -566.89709608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29750430 eV energy without entropy = -91.31225654 energy(sigma->0) = -91.30242171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1921768E-04 (-0.3834772E-06) number of electron 50.0000059 magnetization augmentation part 2.0632932 magnetization Broyden mixing: rms(total) = 0.24118E-03 rms(broyden)= 0.24106E-03 rms(prec ) = 0.30919E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0114 7.8853 4.8639 2.7872 2.7872 1.9085 1.9085 0.9832 0.9832 1.1920 1.1920 1.1115 1.1115 0.9064 0.9064 0.8277 0.8277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.10598224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93372807 PAW double counting = 5937.17052631 -5875.73430632 entropy T*S EENTRO = 0.01475118 eigenvalues EBANDS = -566.90374321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29752352 eV energy without entropy = -91.31227470 energy(sigma->0) = -91.30244058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.8906449E-05 (-0.1493880E-06) number of electron 50.0000059 magnetization augmentation part 2.0632932 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1094.69235149 -Hartree energ DENC = -3062.10318131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93359046 PAW double counting = 5937.12214702 -5875.68589887 entropy T*S EENTRO = 0.01475148 eigenvalues EBANDS = -566.90644389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29753243 eV energy without entropy = -91.31228390 energy(sigma->0) = -91.30244959 -------------------------------------------------------------------------------------------------------- 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 -79.6910 2 -79.6634 3 -79.7258 4 -79.7662 5 -93.1486 6 -93.0966 7 -93.1808 8 -93.1136 9 -39.7017 10 -39.6568 11 -39.6973 12 -39.6455 13 -39.7317 14 -39.7379 15 -40.4111 16 -39.6624 17 -39.6496 18 -40.4330 E-fermi : -5.7353 XC(G=0): -2.5879 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3439 2.00000 2 -23.8081 2.00000 3 -23.7993 2.00000 4 -23.2426 2.00000 5 -14.2920 2.00000 6 -13.0976 2.00000 7 -13.0016 2.00000 8 -11.0508 2.00000 9 -10.3261 2.00000 10 -9.7174 2.00000 11 -9.5278 2.00000 12 -9.2449 2.00000 13 -9.1771 2.00000 14 -8.9267 2.00000 15 -8.7556 2.00000 16 -8.4907 2.00000 17 -8.0966 2.00000 18 -7.6774 2.00000 19 -7.6277 2.00000 20 -7.1612 2.00000 21 -6.9495 2.00000 22 -6.8184 2.00000 23 -6.2139 2.00369 24 -6.1928 2.00568 25 -5.8989 1.98886 26 0.1924 0.00000 27 0.3851 0.00000 28 0.4769 0.00000 29 0.6094 0.00000 30 0.7665 0.00000 31 1.3083 0.00000 32 1.4194 0.00000 33 1.5119 0.00000 34 1.5559 0.00000 35 1.7549 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3444 2.00000 2 -23.8086 2.00000 3 -23.7998 2.00000 4 -23.2432 2.00000 5 -14.2922 2.00000 6 -13.0981 2.00000 7 -13.0018 2.00000 8 -11.0515 2.00000 9 -10.3246 2.00000 10 -9.7193 2.00000 11 -9.5279 2.00000 12 -9.2453 2.00000 13 -9.1783 2.00000 14 -8.9271 2.00000 15 -8.7557 2.00000 16 -8.4913 2.00000 17 -8.0973 2.00000 18 -7.6781 2.00000 19 -7.6287 2.00000 20 -7.1623 2.00000 21 -6.9504 2.00000 22 -6.8196 2.00000 23 -6.2109 2.00393 24 -6.1931 2.00565 25 -5.9054 2.00376 26 0.3085 0.00000 27 0.3648 0.00000 28 0.5702 0.00000 29 0.6573 0.00000 30 0.7442 0.00000 31 0.9682 0.00000 32 1.3781 0.00000 33 1.5135 0.00000 34 1.6683 0.00000 35 1.7225 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2975324270 eV energy without entropy= -91.3122839046 energy(sigma->0) = -91.30244959 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.219 3 1.238 2.971 0.005 4.214 4 1.234 2.979 0.005 4.218 5 0.673 0.955 0.304 1.932 6 0.673 0.961 0.310 1.944 7 0.673 0.958 0.306 1.937 8 0.673 0.961 0.310 1.943 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 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): 157.738 User time (sec): 156.982 System time (sec): 0.756 Elapsed time (sec): 157.834 Maximum memory used (kb): 894580. Average memory used (kb): N/A Minor page faults: 146353 Major page faults: 0 Voluntary context switches: 2112