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 10:16:16 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 0.211 0.496- 5 1.64 6 1.65 2 0.571 0.449 0.414- 6 1.64 8 1.64 3 0.323 0.353 0.670- 7 1.64 5 1.64 4 0.372 0.584 0.538- 7 1.64 8 1.65 5 0.333 0.214 0.583- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.607 0.292 0.448- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.300 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.64 8 0.513 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.101 0.679- 5 1.49 10 0.219 0.206 0.488- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.708 0.288 0.558- 6 1.49 13 0.155 0.546 0.660- 7 1.49 14 0.361 0.570 0.794- 7 1.49 15 0.313 0.919 0.439- 18 0.75 16 0.481 0.668 0.325- 8 1.48 17 0.614 0.670 0.534- 8 1.49 18 0.275 0.859 0.462- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472436190 0.210577230 0.495578680 0.571070610 0.448691620 0.413953390 0.323000730 0.353439420 0.669922470 0.372483250 0.583936420 0.538222570 0.333497910 0.214368140 0.582727410 0.606934560 0.292463860 0.447895570 0.300421780 0.515919050 0.669049210 0.512658960 0.597207150 0.451872580 0.334058770 0.100960710 0.678637660 0.219271320 0.206465170 0.487592570 0.657764090 0.229052200 0.323622010 0.707545880 0.288028360 0.557901590 0.155206110 0.546298460 0.660377670 0.361391070 0.569651150 0.793558180 0.312541990 0.918921520 0.438869070 0.480682930 0.667862710 0.325474900 0.613810560 0.669979420 0.533703840 0.275309520 0.858695270 0.462098290 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) 0.47243619 0.21057723 0.49557868 0.57107061 0.44869162 0.41395339 0.32300073 0.35343942 0.66992247 0.37248325 0.58393642 0.53822257 0.33349791 0.21436814 0.58272741 0.60693456 0.29246386 0.44789557 0.30042178 0.51591905 0.66904921 0.51265896 0.59720715 0.45187258 0.33405877 0.10096071 0.67863766 0.21927132 0.20646517 0.48759257 0.65776409 0.22905220 0.32362201 0.70754588 0.28802836 0.55790159 0.15520611 0.54629846 0.66037767 0.36139107 0.56965115 0.79355818 0.31254199 0.91892152 0.43886907 0.48068293 0.66786271 0.32547490 0.61381056 0.66997942 0.53370384 0.27530952 0.85869527 0.46209829 position of ions in cartesian coordinates (Angst): 4.72436190 2.10577230 4.95578680 5.71070610 4.48691620 4.13953390 3.23000730 3.53439420 6.69922470 3.72483250 5.83936420 5.38222570 3.33497910 2.14368140 5.82727410 6.06934560 2.92463860 4.47895570 3.00421780 5.15919050 6.69049210 5.12658960 5.97207150 4.51872580 3.34058770 1.00960710 6.78637660 2.19271320 2.06465170 4.87592570 6.57764090 2.29052200 3.23622010 7.07545880 2.88028360 5.57901590 1.55206110 5.46298460 6.60377670 3.61391070 5.69651150 7.93558180 3.12541990 9.18921520 4.38869070 4.80682930 6.67862710 3.25474900 6.13810560 6.69979420 5.33703840 2.75309520 8.58695270 4.62098290 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4063 (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) : 0.3742258E+03 (-0.1428285E+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 = 1070.96034865 -Hartree energ DENC = -2861.95606160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05874077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01985636 eigenvalues EBANDS = -267.58186364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.22583854 eV energy without entropy = 374.20598218 energy(sigma->0) = 374.21921975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3700347E+03 (-0.3567353E+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 = 1070.96034865 -Hartree energ DENC = -2861.95606160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05874077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00322641 eigenvalues EBANDS = -637.59988615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.19118608 eV energy without entropy = 4.18795967 energy(sigma->0) = 4.19011061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1008381E+03 (-0.1005094E+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 = 1070.96034865 -Hartree energ DENC = -2861.95606160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05874077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01504736 eigenvalues EBANDS = -738.44978171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.64688853 eV energy without entropy = -96.66193589 energy(sigma->0) = -96.65190432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4662467E+01 (-0.4650192E+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 = 1070.96034865 -Hartree energ DENC = -2861.95606160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05874077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01723007 eigenvalues EBANDS = -743.11443153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30935565 eV energy without entropy = -101.32658572 energy(sigma->0) = -101.31509901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9134372E-01 (-0.9130075E-01) number of electron 49.9999996 magnetization augmentation part 2.7060084 magnetization Broyden mixing: rms(total) = 0.22754E+01 rms(broyden)= 0.22745E+01 rms(prec ) = 0.27794E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -2861.95606160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05874077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01689793 eigenvalues EBANDS = -743.20544312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.40069937 eV energy without entropy = -101.41759730 energy(sigma->0) = -101.40633201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8713467E+01 (-0.3103122E+01) number of electron 49.9999997 magnetization augmentation part 2.1377337 magnetization Broyden mixing: rms(total) = 0.11920E+01 rms(broyden)= 0.11917E+01 rms(prec ) = 0.13247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 1.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -2964.28805767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91610753 PAW double counting = 3160.94815324 -3099.34935743 entropy T*S EENTRO = 0.01799465 eigenvalues EBANDS = -637.52757225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68723208 eV energy without entropy = -92.70522673 energy(sigma->0) = -92.69323030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8754661E+00 (-0.1732241E+00) number of electron 49.9999997 magnetization augmentation part 2.0510644 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00 rms(prec ) = 0.58316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.1147 1.4387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -2990.87182670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11510488 PAW double counting = 4885.27117838 -4823.80302341 entropy T*S EENTRO = 0.01574308 eigenvalues EBANDS = -612.13444210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81176602 eV energy without entropy = -91.82750910 energy(sigma->0) = -91.81701372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3767004E+00 (-0.5412854E-01) number of electron 49.9999997 magnetization augmentation part 2.0693530 magnetization Broyden mixing: rms(total) = 0.16281E+00 rms(broyden)= 0.16280E+00 rms(prec ) = 0.22171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1935 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3006.48662590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42166517 PAW double counting = 5655.57253181 -5594.11821817 entropy T*S EENTRO = 0.01429953 eigenvalues EBANDS = -597.43421796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43506567 eV energy without entropy = -91.44936520 energy(sigma->0) = -91.43983218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8171833E-01 (-0.1322090E-01) number of electron 49.9999996 magnetization augmentation part 2.0719737 magnetization Broyden mixing: rms(total) = 0.42259E-01 rms(broyden)= 0.42239E-01 rms(prec ) = 0.85098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 2.4446 1.0989 1.0989 1.6942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3022.20017748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42595149 PAW double counting = 5956.18802524 -5894.78648166 entropy T*S EENTRO = 0.01429772 eigenvalues EBANDS = -582.59046250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35334734 eV energy without entropy = -91.36764506 energy(sigma->0) = -91.35811325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8279232E-02 (-0.4650709E-02) number of electron 49.9999996 magnetization augmentation part 2.0608765 magnetization Broyden mixing: rms(total) = 0.30799E-01 rms(broyden)= 0.30787E-01 rms(prec ) = 0.53307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6506 2.4867 2.4867 0.9502 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3032.22273465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82070552 PAW double counting = 5969.24282325 -5907.85709835 entropy T*S EENTRO = 0.01468440 eigenvalues EBANDS = -572.93894813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34506811 eV energy without entropy = -91.35975251 energy(sigma->0) = -91.34996291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4736550E-02 (-0.1438295E-02) number of electron 49.9999996 magnetization augmentation part 2.0689401 magnetization Broyden mixing: rms(total) = 0.14844E-01 rms(broyden)= 0.14834E-01 rms(prec ) = 0.30004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6716 2.8364 1.9758 1.9758 0.9394 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3033.20270319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71553363 PAW double counting = 5887.20856172 -5825.77323340 entropy T*S EENTRO = 0.01457878 eigenvalues EBANDS = -571.90804205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34980466 eV energy without entropy = -91.36438344 energy(sigma->0) = -91.35466425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2933363E-02 (-0.2960418E-03) number of electron 49.9999996 magnetization augmentation part 2.0692898 magnetization Broyden mixing: rms(total) = 0.11886E-01 rms(broyden)= 0.11886E-01 rms(prec ) = 0.19722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 3.8210 2.5609 2.0849 0.9438 1.0559 1.1638 1.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3036.27137111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81823713 PAW double counting = 5905.36795760 -5843.93043241 entropy T*S EENTRO = 0.01456767 eigenvalues EBANDS = -568.94719675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35273802 eV energy without entropy = -91.36730569 energy(sigma->0) = -91.35759391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.3906634E-02 (-0.2866265E-03) number of electron 49.9999996 magnetization augmentation part 2.0650689 magnetization Broyden mixing: rms(total) = 0.56950E-02 rms(broyden)= 0.56887E-02 rms(prec ) = 0.94318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9219 4.7985 2.5851 2.2019 1.5721 1.1402 1.1402 0.9684 0.9684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.19181872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85014307 PAW double counting = 5912.21023240 -5850.77791688 entropy T*S EENTRO = 0.01464027 eigenvalues EBANDS = -567.05742465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35664466 eV energy without entropy = -91.37128493 energy(sigma->0) = -91.36152475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3080166E-02 (-0.5832036E-04) number of electron 49.9999996 magnetization augmentation part 2.0661138 magnetization Broyden mixing: rms(total) = 0.27566E-02 rms(broyden)= 0.27557E-02 rms(prec ) = 0.47003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0326 5.9353 2.7806 2.4107 1.7499 0.9427 1.1022 1.1022 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.44255440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84014500 PAW double counting = 5912.49421837 -5851.05950405 entropy T*S EENTRO = 0.01462332 eigenvalues EBANDS = -566.80215291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35972482 eV energy without entropy = -91.37434815 energy(sigma->0) = -91.36459926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1932266E-02 (-0.1910052E-04) number of electron 49.9999996 magnetization augmentation part 2.0661995 magnetization Broyden mixing: rms(total) = 0.16314E-02 rms(broyden)= 0.16312E-02 rms(prec ) = 0.26716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0727 6.5890 2.9574 2.4338 2.1495 1.1390 1.1390 1.2785 0.9444 1.0483 1.0483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.62691289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84170610 PAW double counting = 5911.06111430 -5849.62779631 entropy T*S EENTRO = 0.01461974 eigenvalues EBANDS = -566.61988787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36165709 eV energy without entropy = -91.37627683 energy(sigma->0) = -91.36653034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8602530E-03 (-0.1324530E-04) number of electron 49.9999996 magnetization augmentation part 2.0668853 magnetization Broyden mixing: rms(total) = 0.16358E-02 rms(broyden)= 0.16351E-02 rms(prec ) = 0.21521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0766 6.9641 3.3539 2.5375 2.0387 0.9436 0.9436 1.2451 1.1949 1.1949 1.2133 1.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.47908603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83083346 PAW double counting = 5906.47181721 -5845.03639888 entropy T*S EENTRO = 0.01461009 eigenvalues EBANDS = -566.75979304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36251734 eV energy without entropy = -91.37712743 energy(sigma->0) = -91.36738737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2490939E-03 (-0.2450491E-05) number of electron 49.9999996 magnetization augmentation part 2.0667285 magnetization Broyden mixing: rms(total) = 0.89820E-03 rms(broyden)= 0.89805E-03 rms(prec ) = 0.11988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1553 7.4759 4.0935 2.7010 2.3836 1.8287 1.1652 1.1652 0.9363 0.9905 0.9905 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.50353189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83284443 PAW double counting = 5908.78460157 -5847.34977683 entropy T*S EENTRO = 0.01461646 eigenvalues EBANDS = -566.73702002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36276644 eV energy without entropy = -91.37738290 energy(sigma->0) = -91.36763859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.1699407E-03 (-0.2749377E-05) number of electron 49.9999996 magnetization augmentation part 2.0665006 magnetization Broyden mixing: rms(total) = 0.42576E-03 rms(broyden)= 0.42547E-03 rms(prec ) = 0.56805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0721 7.5396 4.2350 2.6358 2.4397 1.8320 1.1357 1.1357 1.0434 1.0434 1.0350 1.0350 0.9416 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.49382620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83291591 PAW double counting = 5909.03908601 -5847.60442271 entropy T*S EENTRO = 0.01461931 eigenvalues EBANDS = -566.74680855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36293638 eV energy without entropy = -91.37755569 energy(sigma->0) = -91.36780948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2175347E-04 (-0.4191956E-06) number of electron 49.9999996 magnetization augmentation part 2.0664232 magnetization Broyden mixing: rms(total) = 0.19735E-03 rms(broyden)= 0.19705E-03 rms(prec ) = 0.30511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0954 7.7524 4.4962 2.6184 2.6184 1.7406 1.7406 1.1895 1.1895 1.1227 1.1227 0.9406 0.9406 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.49547413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83294153 PAW double counting = 5908.98925061 -5847.55472056 entropy T*S EENTRO = 0.01461651 eigenvalues EBANDS = -566.74507194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36295813 eV energy without entropy = -91.37757464 energy(sigma->0) = -91.36783030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3598217E-04 (-0.5175305E-06) number of electron 49.9999996 magnetization augmentation part 2.0664441 magnetization Broyden mixing: rms(total) = 0.29978E-03 rms(broyden)= 0.29971E-03 rms(prec ) = 0.38127E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0802 7.8906 4.8611 2.9260 2.6480 2.0516 1.8981 1.1346 1.1346 0.9356 0.9356 1.0834 1.0834 0.9360 0.9360 0.7481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.49544208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83296444 PAW double counting = 5909.09677198 -5847.66235541 entropy T*S EENTRO = 0.01461522 eigenvalues EBANDS = -566.74504811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36299411 eV energy without entropy = -91.37760933 energy(sigma->0) = -91.36786585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4931294E-05 (-0.8738729E-07) number of electron 49.9999996 magnetization augmentation part 2.0664441 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.96034865 -Hartree energ DENC = -3038.49802154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83319739 PAW double counting = 5909.29186093 -5847.85749489 entropy T*S EENTRO = 0.01461619 eigenvalues EBANDS = -566.74265697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36299904 eV energy without entropy = -91.37761523 energy(sigma->0) = -91.36787110 -------------------------------------------------------------------------------------------------------- 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 -79.6901 2 -79.7437 3 -79.7207 4 -79.7082 5 -93.1326 6 -93.1561 7 -93.1295 8 -93.1777 9 -39.6704 10 -39.6466 11 -39.6910 12 -39.6401 13 -39.6848 14 -39.6651 15 -40.4398 16 -39.7159 17 -39.6849 18 -40.4397 E-fermi : -5.7049 XC(G=0): -2.6023 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3199 2.00000 2 -23.8042 2.00000 3 -23.7790 2.00000 4 -23.2400 2.00000 5 -14.3242 2.00000 6 -13.1218 2.00000 7 -13.0370 2.00000 8 -11.0887 2.00000 9 -10.2680 2.00000 10 -9.6311 2.00000 11 -9.3161 2.00000 12 -9.2038 2.00000 13 -9.1354 2.00000 14 -9.0852 2.00000 15 -8.7749 2.00000 16 -8.5669 2.00000 17 -8.1765 2.00000 18 -7.6417 2.00000 19 -7.5485 2.00000 20 -7.1905 2.00000 21 -7.0333 2.00000 22 -6.8457 2.00000 23 -6.1983 2.00268 24 -6.1595 2.00601 25 -5.8666 1.98443 26 0.1587 0.00000 27 0.3949 0.00000 28 0.5326 0.00000 29 0.5761 0.00000 30 0.7611 0.00000 31 1.3048 0.00000 32 1.4267 0.00000 33 1.4881 0.00000 34 1.5861 0.00000 35 1.7886 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3204 2.00000 2 -23.8046 2.00000 3 -23.7795 2.00000 4 -23.2405 2.00000 5 -14.3245 2.00000 6 -13.1220 2.00000 7 -13.0375 2.00000 8 -11.0892 2.00000 9 -10.2663 2.00000 10 -9.6332 2.00000 11 -9.3157 2.00000 12 -9.2052 2.00000 13 -9.1360 2.00000 14 -9.0857 2.00000 15 -8.7750 2.00000 16 -8.5674 2.00000 17 -8.1772 2.00000 18 -7.6422 2.00000 19 -7.5497 2.00000 20 -7.1919 2.00000 21 -7.0339 2.00000 22 -6.8466 2.00000 23 -6.1966 2.00278 24 -6.1590 2.00607 25 -5.8737 2.00082 26 0.2954 0.00000 27 0.3449 0.00000 28 0.5461 0.00000 29 0.6994 0.00000 30 0.7498 0.00000 31 0.9442 0.00000 32 1.4191 0.00000 33 1.5752 0.00000 34 1.6757 0.00000 35 1.7173 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3203 2.00000 2 -23.8047 2.00000 3 -23.7796 2.00000 4 -23.2404 2.00000 5 -14.3240 2.00000 6 -13.1223 2.00000 7 -13.0386 2.00000 8 -11.0879 2.00000 9 -10.2444 2.00000 10 -9.6085 2.00000 11 -9.4445 2.00000 12 -9.2464 2.00000 13 -9.1671 2.00000 14 -8.9519 2.00000 15 -8.7237 2.00000 16 -8.5677 2.00000 17 -8.1985 2.00000 18 -7.6445 2.00000 19 -7.5489 2.00000 20 -7.1924 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------------------------------------------------------------------------------------- Total -3.1453905 -2.5525983 -3.0097945 -0.0440108 -0.0660556 -0.1091560 in kB -5.0394733 -4.0897151 -4.8222245 -0.0705132 -0.1058327 -0.1748873 external PRESSURE = -4.6504710 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.145E-04 -.534E-04 -.384E+02 -.334E+02 -.180E+02 0.405E+02 0.349E+02 0.198E+02 -.214E+01 -.154E+01 -.173E+01 -.177E-04 -.354E-04 -.206E-04 0.228E+02 0.910E+01 0.852E+00 -.255E+02 -.134E+02 0.809E+00 0.257E+01 0.416E+01 -.159E+01 0.606E-04 0.313E-04 0.203E-04 ----------------------------------------------------------------------------------------------- -.375E+01 -.730E+01 -.120E+02 -.497E-13 0.391E-13 -.571E-13 0.374E+01 0.730E+01 0.120E+02 0.987E-03 0.534E-03 0.134E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72436 2.10577 4.95579 0.112374 0.005757 -0.056392 5.71071 4.48692 4.13953 0.022448 0.085080 -0.049299 3.23001 3.53439 6.69922 -0.000768 -0.108469 0.030352 3.72483 5.83936 5.38223 0.172292 0.072860 -0.168195 3.33498 2.14368 5.82727 -0.044337 0.032465 0.044186 6.06935 2.92464 4.47896 -0.042200 -0.075918 0.053960 3.00422 5.15919 6.69049 -0.033019 0.032491 0.047956 5.12659 5.97207 4.51873 -0.149501 -0.059579 0.130718 3.34059 1.00961 6.78638 0.007835 0.011740 -0.003388 2.19271 2.06465 4.87593 -0.019763 -0.012881 -0.000504 6.57764 2.29052 3.23622 -0.013761 -0.006217 0.011933 7.07546 2.88028 5.57902 -0.003329 0.007115 -0.020926 1.55206 5.46298 6.60378 -0.012323 0.006356 -0.005925 3.61391 5.69651 7.93558 -0.001790 0.002076 0.021049 3.12542 9.18922 4.38869 0.102039 0.174166 -0.083223 4.80683 6.67863 3.25475 0.010305 0.008868 -0.003293 6.13811 6.69979 5.33704 -0.005882 -0.006466 -0.015519 2.75310 8.58695 4.62098 -0.100621 -0.169443 0.066509 ----------------------------------------------------------------------------------- total drift: -0.014957 0.001635 0.009849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3629990428 eV energy without entropy= -91.3776152291 energy(sigma->0) = -91.36787110 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.219 3 1.235 2.976 0.005 4.216 4 1.236 2.972 0.005 4.213 5 0.672 0.956 0.307 1.936 6 0.671 0.955 0.308 1.933 7 0.673 0.960 0.309 1.941 8 0.672 0.952 0.304 1.928 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.158 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.74 1.25 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 152.509 User time (sec): 151.677 System time (sec): 0.832 Elapsed time (sec): 152.681 Maximum memory used (kb): 886596. Average memory used (kb): N/A Minor page faults: 169340 Major page faults: 0 Voluntary context switches: 2353