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 05:21:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.473 0.240 0.488- 6 1.65 5 1.65 2 0.551 0.498 0.494- 8 1.64 6 1.64 3 0.285 0.363 0.643- 5 1.64 7 1.64 4 0.200 0.593 0.522- 18 0.97 7 1.67 5 0.327 0.226 0.564- 10 1.49 9 1.50 3 1.64 1 1.65 6 0.600 0.343 0.466- 11 1.50 12 1.50 2 1.64 1 1.65 7 0.249 0.521 0.665- 13 1.48 14 1.50 3 1.64 4 1.67 8 0.559 0.653 0.440- 16 1.50 15 1.50 17 1.50 2 1.64 9 0.339 0.114 0.663- 5 1.50 10 0.224 0.198 0.459- 5 1.49 11 0.645 0.335 0.324- 6 1.50 12 0.708 0.311 0.565- 6 1.50 13 0.134 0.522 0.759- 7 1.48 14 0.369 0.596 0.714- 7 1.50 15 0.467 0.725 0.532- 8 1.50 16 0.516 0.668 0.297- 8 1.50 17 0.700 0.705 0.448- 8 1.50 18 0.262 0.660 0.489- 4 0.97 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) 0.473234380 0.240171340 0.487529960 0.551422740 0.497670830 0.493986830 0.285449740 0.363208000 0.642594680 0.199501180 0.593422450 0.521737490 0.327248640 0.225947980 0.563957030 0.600047350 0.343063190 0.466490080 0.248860800 0.521497520 0.664638980 0.559173050 0.652529540 0.439639760 0.339410280 0.114223070 0.663358940 0.224416580 0.197751570 0.459401500 0.644713230 0.334630250 0.324056960 0.708477460 0.311443450 0.564941630 0.134300700 0.522304320 0.758561360 0.369305280 0.596377310 0.713809330 0.466771470 0.724906130 0.532436780 0.515686370 0.668108710 0.297398570 0.699692970 0.704934000 0.447569830 0.262373790 0.660328300 0.488948460 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) 0.47323438 0.24017134 0.48752996 0.55142274 0.49767083 0.49398683 0.28544974 0.36320800 0.64259468 0.19950118 0.59342245 0.52173749 0.32724864 0.22594798 0.56395703 0.60004735 0.34306319 0.46649008 0.24886080 0.52149752 0.66463898 0.55917305 0.65252954 0.43963976 0.33941028 0.11422307 0.66335894 0.22441658 0.19775157 0.45940150 0.64471323 0.33463025 0.32405696 0.70847746 0.31144345 0.56494163 0.13430070 0.52230432 0.75856136 0.36930528 0.59637731 0.71380933 0.46677147 0.72490613 0.53243678 0.51568637 0.66810871 0.29739857 0.69969297 0.70493400 0.44756983 0.26237379 0.66032830 0.48894846 position of ions in cartesian coordinates (Angst): 4.73234380 2.40171340 4.87529960 5.51422740 4.97670830 4.93986830 2.85449740 3.63208000 6.42594680 1.99501180 5.93422450 5.21737490 3.27248640 2.25947980 5.63957030 6.00047350 3.43063190 4.66490080 2.48860800 5.21497520 6.64638980 5.59173050 6.52529540 4.39639760 3.39410280 1.14223070 6.63358940 2.24416580 1.97751570 4.59401500 6.44713230 3.34630250 3.24056960 7.08477460 3.11443450 5.64941630 1.34300700 5.22304320 7.58561360 3.69305280 5.96377310 7.13809330 4.66771470 7.24906130 5.32436780 5.15686370 6.68108710 2.97398570 6.99692970 7.04934000 4.47569830 2.62373790 6.60328300 4.88948460 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4072 (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) : 0.3679008E+03 (-0.1429264E+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 = 958.35033425 -Hartree energ DENC = -2754.42270457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92796546 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00950286 eigenvalues EBANDS = -268.67012651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.90078376 eV energy without entropy = 367.91028662 energy(sigma->0) = 367.90395138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3647211E+03 (-0.3518413E+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 = 958.35033425 -Hartree energ DENC = -2754.42270457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92796546 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00479029 eigenvalues EBANDS = -633.40547673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.17972669 eV energy without entropy = 3.17493640 energy(sigma->0) = 3.17812993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9851442E+02 (-0.9818243E+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 = 958.35033425 -Hartree energ DENC = -2754.42270457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92796546 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01644977 eigenvalues EBANDS = -731.93155227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.33468937 eV energy without entropy = -95.35113914 energy(sigma->0) = -95.34017263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4586346E+01 (-0.4575057E+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 = 958.35033425 -Hartree energ DENC = -2754.42270457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92796546 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02084979 eigenvalues EBANDS = -736.52229849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.92103557 eV energy without entropy = -99.94188536 energy(sigma->0) = -99.92798550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9367623E-01 (-0.9362805E-01) number of electron 49.9999965 magnetization augmentation part 2.6640821 magnetization Broyden mixing: rms(total) = 0.22038E+01 rms(broyden)= 0.22028E+01 rms(prec ) = 0.27121E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2754.42270457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92796546 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02054846 eigenvalues EBANDS = -736.61567340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.01471180 eV energy without entropy = -100.03526027 energy(sigma->0) = -100.02156129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8495093E+01 (-0.3087753E+01) number of electron 49.9999970 magnetization augmentation part 2.1030269 magnetization Broyden mixing: rms(total) = 0.11589E+01 rms(broyden)= 0.11585E+01 rms(prec ) = 0.12902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 1.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2856.43673953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61666951 PAW double counting = 3082.71919979 -3021.10468515 entropy T*S EENTRO = 0.02264701 eigenvalues EBANDS = -631.32219560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.51961853 eV energy without entropy = -91.54226554 energy(sigma->0) = -91.52716753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7671315E+00 (-0.1859155E+00) number of electron 49.9999970 magnetization augmentation part 2.0146554 magnetization Broyden mixing: rms(total) = 0.48206E+00 rms(broyden)= 0.48199E+00 rms(prec ) = 0.58766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 1.1481 1.3609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2882.18390051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64928499 PAW double counting = 4671.48844716 -4609.97368833 entropy T*S EENTRO = 0.02172567 eigenvalues EBANDS = -606.73984148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75248705 eV energy without entropy = -90.77421272 energy(sigma->0) = -90.75972894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3699358E+00 (-0.5234710E-01) number of electron 49.9999971 magnetization augmentation part 2.0387460 magnetization Broyden mixing: rms(total) = 0.17113E+00 rms(broyden)= 0.17112E+00 rms(prec ) = 0.23266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2092 1.0987 1.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2896.74512105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.83322181 PAW double counting = 5355.53199745 -5294.01317666 entropy T*S EENTRO = 0.01954552 eigenvalues EBANDS = -592.99450377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38255126 eV energy without entropy = -90.40209677 energy(sigma->0) = -90.38906643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8907260E-01 (-0.1400758E-01) number of electron 49.9999971 magnetization augmentation part 2.0411777 magnetization Broyden mixing: rms(total) = 0.43359E-01 rms(broyden)= 0.43335E-01 rms(prec ) = 0.86587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 2.3614 1.1056 1.1056 1.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2913.06075335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87052946 PAW double counting = 5666.91537257 -5605.45549818 entropy T*S EENTRO = 0.01955955 eigenvalues EBANDS = -577.56817414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29347865 eV energy without entropy = -90.31303820 energy(sigma->0) = -90.29999850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.7423599E-02 (-0.4261103E-02) number of electron 49.9999972 magnetization augmentation part 2.0307308 magnetization Broyden mixing: rms(total) = 0.30970E-01 rms(broyden)= 0.30957E-01 rms(prec ) = 0.54543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 2.2681 2.2681 0.9255 1.1219 1.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2921.64500049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21991366 PAW double counting = 5697.03612271 -5635.58777149 entropy T*S EENTRO = 0.02054747 eigenvalues EBANDS = -569.31535237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28605505 eV energy without entropy = -90.30660253 energy(sigma->0) = -90.29290421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3387054E-02 (-0.7149209E-03) number of electron 49.9999972 magnetization augmentation part 2.0330414 magnetization Broyden mixing: rms(total) = 0.14898E-01 rms(broyden)= 0.14895E-01 rms(prec ) = 0.34236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 2.6524 1.9643 1.0768 1.0768 1.2013 1.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2923.04954196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18704485 PAW double counting = 5647.43952637 -5585.95928252 entropy T*S EENTRO = 0.02109057 eigenvalues EBANDS = -567.91376487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28944211 eV energy without entropy = -90.31053268 energy(sigma->0) = -90.29647230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2362340E-02 (-0.5170600E-03) number of electron 49.9999971 magnetization augmentation part 2.0358960 magnetization Broyden mixing: rms(total) = 0.10625E-01 rms(broyden)= 0.10617E-01 rms(prec ) = 0.22985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 2.6501 2.6501 0.9700 1.1453 1.1453 1.1232 1.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2925.51497684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26236566 PAW double counting = 5648.04737377 -5586.55766628 entropy T*S EENTRO = 0.02117546 eigenvalues EBANDS = -565.53556168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29180445 eV energy without entropy = -90.31297991 energy(sigma->0) = -90.29886293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3197300E-02 (-0.1078011E-03) number of electron 49.9999971 magnetization augmentation part 2.0364574 magnetization Broyden mixing: rms(total) = 0.86570E-02 rms(broyden)= 0.86564E-02 rms(prec ) = 0.15639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6955 3.5859 2.5347 2.0378 0.9263 1.0893 1.0893 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2926.66466326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24499342 PAW double counting = 5622.70135570 -5561.20338484 entropy T*S EENTRO = 0.02153641 eigenvalues EBANDS = -564.38032462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29500175 eV energy without entropy = -90.31653816 energy(sigma->0) = -90.30218055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.3175479E-02 (-0.1670714E-03) number of electron 49.9999972 magnetization augmentation part 2.0347303 magnetization Broyden mixing: rms(total) = 0.53078E-02 rms(broyden)= 0.53037E-02 rms(prec ) = 0.88824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8200 4.9162 2.6827 2.2585 1.1609 1.1609 0.9318 1.1038 1.0827 1.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.20804175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28188279 PAW double counting = 5637.00905897 -5575.51321075 entropy T*S EENTRO = 0.02189842 eigenvalues EBANDS = -562.87525035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29817723 eV energy without entropy = -90.32007565 energy(sigma->0) = -90.30547670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2787323E-02 (-0.6530697E-04) number of electron 49.9999971 magnetization augmentation part 2.0335414 magnetization Broyden mixing: rms(total) = 0.39547E-02 rms(broyden)= 0.39523E-02 rms(prec ) = 0.57421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7779 5.3033 2.6990 2.2630 1.1077 1.1077 1.4233 1.0949 1.0949 0.9182 0.7665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.68171161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29062171 PAW double counting = 5639.64978289 -5578.15663859 entropy T*S EENTRO = 0.02181010 eigenvalues EBANDS = -562.41031450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30096455 eV energy without entropy = -90.32277465 energy(sigma->0) = -90.30823459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1257905E-02 (-0.4305024E-04) number of electron 49.9999971 magnetization augmentation part 2.0347795 magnetization Broyden mixing: rms(total) = 0.32485E-02 rms(broyden)= 0.32463E-02 rms(prec ) = 0.45938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8450 5.9635 2.9410 2.5154 1.6745 1.1160 1.1160 1.0339 1.0339 0.8990 1.0007 1.0007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.64761311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28088781 PAW double counting = 5635.74737641 -5574.25072728 entropy T*S EENTRO = 0.02177882 eigenvalues EBANDS = -562.43941055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30222246 eV energy without entropy = -90.32400127 energy(sigma->0) = -90.30948206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.8164202E-03 (-0.1901345E-04) number of electron 49.9999971 magnetization augmentation part 2.0352763 magnetization Broyden mixing: rms(total) = 0.18701E-02 rms(broyden)= 0.18689E-02 rms(prec ) = 0.25406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8179 6.3675 2.9680 2.4929 2.0463 1.0104 1.0104 1.0982 1.0982 1.0052 0.9001 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.68361650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27870727 PAW double counting = 5637.04899266 -5575.55181630 entropy T*S EENTRO = 0.02184885 eigenvalues EBANDS = -562.40264031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30303888 eV energy without entropy = -90.32488773 energy(sigma->0) = -90.31032183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2282364E-03 (-0.7728174E-05) number of electron 49.9999971 magnetization augmentation part 2.0350985 magnetization Broyden mixing: rms(total) = 0.15270E-02 rms(broyden)= 0.15263E-02 rms(prec ) = 0.19886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9044 6.9926 3.5937 2.5556 2.2529 1.3894 1.1185 1.1185 1.0815 1.0815 0.9129 0.8642 0.8982 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.65489400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27638926 PAW double counting = 5636.61491950 -5575.11763502 entropy T*S EENTRO = 0.02183188 eigenvalues EBANDS = -562.42936417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30326711 eV energy without entropy = -90.32509899 energy(sigma->0) = -90.31054441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.1982940E-03 (-0.2975556E-05) number of electron 49.9999971 magnetization augmentation part 2.0348540 magnetization Broyden mixing: rms(total) = 0.65646E-03 rms(broyden)= 0.65590E-03 rms(prec ) = 0.89533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 7.3246 3.8450 2.7080 2.3254 1.6339 1.0755 1.0755 1.0239 1.0239 0.9328 0.9799 0.9799 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.66164415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27684132 PAW double counting = 5637.64096815 -5576.14403080 entropy T*S EENTRO = 0.02179005 eigenvalues EBANDS = -562.42287543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30346541 eV energy without entropy = -90.32525546 energy(sigma->0) = -90.31072876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8846801E-04 (-0.1320293E-05) number of electron 49.9999971 magnetization augmentation part 2.0347403 magnetization Broyden mixing: rms(total) = 0.35453E-03 rms(broyden)= 0.35434E-03 rms(prec ) = 0.47994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9462 7.6170 4.2738 2.7693 2.4785 1.7095 0.9042 0.9042 1.1233 1.1233 1.2542 1.1461 1.1461 0.9813 0.9480 0.8148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.66181549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27743684 PAW double counting = 5637.97056417 -5576.47399511 entropy T*S EENTRO = 0.02178408 eigenvalues EBANDS = -562.42301380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30355387 eV energy without entropy = -90.32533795 energy(sigma->0) = -90.31081523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3517376E-04 (-0.7505944E-06) number of electron 49.9999971 magnetization augmentation part 2.0347307 magnetization Broyden mixing: rms(total) = 0.28860E-03 rms(broyden)= 0.28840E-03 rms(prec ) = 0.37370E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9005 7.7511 4.3742 2.5617 2.5285 1.8533 1.5194 1.1208 1.1208 0.9148 0.9148 1.0820 1.0820 0.9286 0.9286 0.8637 0.8637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.64994359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27702105 PAW double counting = 5637.77000690 -5576.27364168 entropy T*S EENTRO = 0.02178454 eigenvalues EBANDS = -562.43430172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30358905 eV energy without entropy = -90.32537359 energy(sigma->0) = -90.31085056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6573765E-05 (-0.1310772E-06) number of electron 49.9999971 magnetization augmentation part 2.0347307 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 958.35033425 -Hartree energ DENC = -2928.65021080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27707539 PAW double counting = 5637.73052014 -5576.23424020 entropy T*S EENTRO = 0.02178749 eigenvalues EBANDS = -562.43401308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30359562 eV energy without entropy = -90.32538311 energy(sigma->0) = -90.31085812 -------------------------------------------------------------------------------------------------------- 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 -79.6963 2 -79.7862 3 -79.6110 4 -79.4421 5 -93.1621 6 -93.2078 7 -92.9033 8 -92.9393 9 -39.6700 10 -39.6401 11 -39.6956 12 -39.7085 13 -39.4809 14 -39.4965 15 -40.0008 16 -39.8882 17 -39.8020 18 -43.7285 E-fermi : -5.7564 XC(G=0): -2.6336 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1812 2.00000 2 -23.9224 2.00000 3 -23.6520 2.00000 4 -23.3225 2.00000 5 -14.0535 2.00000 6 -13.4541 2.00000 7 -12.4402 2.00000 8 -11.4097 2.00000 9 -10.5926 2.00000 10 -9.7839 2.00000 11 -9.6679 2.00000 12 -9.2592 2.00000 13 -8.8350 2.00000 14 -8.8229 2.00000 15 -8.4643 2.00000 16 -7.9789 2.00000 17 -7.9140 2.00000 18 -7.7539 2.00000 19 -7.1848 2.00000 20 -6.9309 2.00000 21 -6.6505 2.00000 22 -6.5644 2.00000 23 -6.3727 2.00012 24 -6.0837 2.04277 25 -5.9078 1.95633 26 -0.1284 0.00000 27 0.0812 0.00000 28 0.3760 0.00000 29 0.6263 0.00000 30 0.7516 0.00000 31 1.3335 0.00000 32 1.3740 0.00000 33 1.5100 0.00000 34 1.5117 0.00000 35 1.7835 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1817 2.00000 2 -23.9228 2.00000 3 -23.6526 2.00000 4 -23.3230 2.00000 5 -14.0537 2.00000 6 -13.4544 2.00000 7 -12.4408 2.00000 8 -11.4096 2.00000 9 -10.5933 2.00000 10 -9.7836 2.00000 11 -9.6671 2.00000 12 -9.2606 2.00000 13 -8.8354 2.00000 14 -8.8256 2.00000 15 -8.4645 2.00000 16 -7.9809 2.00000 17 -7.9124 2.00000 18 -7.7523 2.00000 19 -7.1865 2.00000 20 -6.9329 2.00000 21 -6.6537 2.00000 22 -6.5644 2.00000 23 -6.3740 2.00011 24 -6.0831 2.04303 25 -5.9112 1.96610 26 -0.0603 0.00000 27 0.3012 0.00000 28 0.3762 0.00000 29 0.5764 0.00000 30 0.8320 0.00000 31 0.9297 0.00000 32 1.2382 0.00000 33 1.4127 0.00000 34 1.5221 0.00000 35 1.6696 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.542E+02 0.183E+03 0.816E+02 0.570E+02 -.200E+03 -.921E+02 -.276E+01 0.172E+02 0.106E+02 0.185E-03 -.148E-02 -.739E-03 -.823E+02 -.696E+02 -.145E+02 0.715E+02 0.691E+02 0.311E+02 0.108E+02 0.428E+00 -.167E+02 0.747E-06 0.360E-03 -.215E-04 0.858E+02 0.679E+02 -.141E+03 -.876E+02 -.716E+02 0.153E+03 0.185E+01 0.345E+01 -.114E+02 -.302E-03 -.489E-04 0.117E-02 0.166E+03 -.983E+02 0.964E+02 -.201E+03 0.852E+02 -.109E+03 0.348E+02 0.131E+02 0.132E+02 -.458E-03 -.742E-04 -.171E-03 0.876E+02 0.157E+03 -.799E+01 -.898E+02 -.159E+03 0.766E+01 0.230E+01 0.247E+01 0.285E+00 0.353E-03 0.358E-03 0.346E-03 -.163E+03 0.638E+02 0.530E+02 0.166E+03 -.638E+02 -.542E+02 -.316E+01 -.480E-01 0.119E+01 -.205E-03 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-.155E+02 -.667E+01 0.398E+02 0.173E+02 0.182E+01 -.145E+01 -.198E+01 -.919E-04 0.163E-03 0.546E-04 0.277E+01 -.178E+02 0.440E+02 -.373E+01 0.180E+02 -.469E+02 0.860E+00 -.347E+00 0.295E+01 -.140E-04 0.876E-04 -.603E-04 -.365E+02 -.248E+02 0.399E+01 0.392E+02 0.258E+02 -.375E+01 -.288E+01 -.106E+01 -.140E+00 -.311E-04 0.233E-04 -.542E-04 -.347E+02 -.769E+02 0.412E+02 0.396E+02 0.825E+02 -.442E+02 -.509E+01 -.565E+01 0.291E+01 -.196E-03 -.207E-03 0.149E-03 ----------------------------------------------------------------------------------------------- -.375E+02 -.252E+02 0.283E+01 -.568E-13 -.142E-13 -.711E-13 0.375E+02 0.252E+02 -.282E+01 -.865E-03 -.173E-02 0.330E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73234 2.40171 4.87530 0.035264 0.154801 0.109724 5.51423 4.97671 4.93987 0.033520 -0.124040 -0.074335 2.85450 3.63208 6.42595 0.109762 -0.238665 0.008793 1.99501 5.93422 5.21737 0.200820 -0.070492 0.339292 3.27249 2.25948 5.63957 0.069761 0.060843 -0.043711 6.00047 3.43063 4.66490 -0.025938 -0.091068 -0.074014 2.48861 5.21498 6.64639 -0.035128 0.225673 -0.308801 5.59173 6.52530 4.39640 0.222849 0.191891 0.080087 3.39410 1.14223 6.63359 -0.051920 0.181956 -0.117941 2.24417 1.97752 4.59401 0.066756 -0.051652 0.065493 6.44713 3.34630 3.24057 0.033657 -0.139431 0.119443 7.08477 3.11443 5.64942 -0.130404 -0.043754 -0.155440 1.34301 5.22304 7.58561 -0.019376 0.076009 0.043491 3.69305 5.96377 7.13809 -0.193564 -0.176255 0.073822 4.66771 7.24906 5.32437 0.081430 0.232672 -0.186848 5.15686 6.68109 2.97399 -0.105808 -0.103924 0.051904 6.99693 7.04934 4.47570 -0.183083 -0.003329 0.103130 2.62374 6.60328 4.88948 -0.108599 -0.081238 -0.034090 ----------------------------------------------------------------------------------- total drift: -0.012970 -0.009594 0.017660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3035956212 eV energy without entropy= -90.3253831080 energy(sigma->0) = -90.31085812 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.966 0.005 4.208 2 1.236 2.975 0.005 4.215 3 1.232 2.985 0.004 4.221 4 1.248 2.931 0.011 4.189 5 0.669 0.946 0.303 1.919 6 0.671 0.951 0.303 1.925 7 0.673 0.953 0.293 1.919 8 0.687 0.978 0.205 1.870 9 0.150 0.001 0.000 0.151 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.153 0.001 0.000 0.154 14 0.151 0.001 0.000 0.151 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.149 0.001 0.000 0.150 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.70 1.13 25.99 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): 158.955 User time (sec): 158.215 System time (sec): 0.740 Elapsed time (sec): 159.074 Maximum memory used (kb): 888124. Average memory used (kb): N/A Minor page faults: 119047 Major page faults: 0 Voluntary context switches: 2352