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 06:09:09 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 0.216 0.494- 5 1.64 6 1.64 2 0.570 0.452 0.402- 6 1.64 8 1.65 3 0.323 0.349 0.677- 7 1.65 5 1.65 4 0.375 0.578 0.543- 7 1.64 8 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.335 0.097 0.671- 5 1.48 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.300 0.556- 6 1.49 13 0.155 0.542 0.659- 7 1.49 14 0.357 0.568 0.799- 7 1.49 15 0.317 0.910 0.429- 18 0.75 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.284 0.857 0.471- 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) 0.472058140 0.215581820 0.493873060 0.569751120 0.451813360 0.402423640 0.322805420 0.349125680 0.676842450 0.375369820 0.578371260 0.543469920 0.333245240 0.214960580 0.581626800 0.606006000 0.297176130 0.444786020 0.299784870 0.512031540 0.673250200 0.511354050 0.597165820 0.452662690 0.334801950 0.096611410 0.671170720 0.218405860 0.212184040 0.486644930 0.659352200 0.228923400 0.324255940 0.705219500 0.300167850 0.556115630 0.154658410 0.542187570 0.659381810 0.357178390 0.568036300 0.798649920 0.317431490 0.910405500 0.429324770 0.474040530 0.674227980 0.331492100 0.615074050 0.666448190 0.534453550 0.283549070 0.857099520 0.470633510 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) 0.47205814 0.21558182 0.49387306 0.56975112 0.45181336 0.40242364 0.32280542 0.34912568 0.67684245 0.37536982 0.57837126 0.54346992 0.33324524 0.21496058 0.58162680 0.60600600 0.29717613 0.44478602 0.29978487 0.51203154 0.67325020 0.51135405 0.59716582 0.45266269 0.33480195 0.09661141 0.67117072 0.21840586 0.21218404 0.48664493 0.65935220 0.22892340 0.32425594 0.70521950 0.30016785 0.55611563 0.15465841 0.54218757 0.65938181 0.35717839 0.56803630 0.79864992 0.31743149 0.91040550 0.42932477 0.47404053 0.67422798 0.33149210 0.61507405 0.66644819 0.53445355 0.28354907 0.85709952 0.47063351 position of ions in cartesian coordinates (Angst): 4.72058140 2.15581820 4.93873060 5.69751120 4.51813360 4.02423640 3.22805420 3.49125680 6.76842450 3.75369820 5.78371260 5.43469920 3.33245240 2.14960580 5.81626800 6.06006000 2.97176130 4.44786020 2.99784870 5.12031540 6.73250200 5.11354050 5.97165820 4.52662690 3.34801950 0.96611410 6.71170720 2.18405860 2.12184040 4.86644930 6.59352200 2.28923400 3.24255940 7.05219500 3.00167850 5.56115630 1.54658410 5.42187570 6.59381810 3.57178390 5.68036300 7.98649920 3.17431490 9.10405500 4.29324770 4.74040530 6.74227980 3.31492100 6.15074050 6.66448190 5.34453550 2.83549070 8.57099520 4.70633510 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3738698E+03 (-0.1427937E+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 = 1065.46963977 -Hartree energ DENC = -2857.30175197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03319302 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01997114 eigenvalues EBANDS = -267.07610662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.86976333 eV energy without entropy = 373.84979219 energy(sigma->0) = 373.86310629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706196E+03 (-0.3579950E+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 = 1065.46963977 -Hartree energ DENC = -2857.30175197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03319302 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148188 eigenvalues EBANDS = -637.67722482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25015587 eV energy without entropy = 3.24867399 energy(sigma->0) = 3.24966191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9996348E+02 (-0.9963339E+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 = 1065.46963977 -Hartree energ DENC = -2857.30175197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03319302 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01444519 eigenvalues EBANDS = -737.65366530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.71332130 eV energy without entropy = -96.72776649 energy(sigma->0) = -96.71813636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4534178E+01 (-0.4523573E+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 = 1065.46963977 -Hartree energ DENC = -2857.30175197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03319302 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01797906 eigenvalues EBANDS = -742.19137737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24749950 eV energy without entropy = -101.26547855 energy(sigma->0) = -101.25349252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8903882E-01 (-0.8899702E-01) number of electron 49.9999961 magnetization augmentation part 2.7006562 magnetization Broyden mixing: rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01 rms(prec ) = 0.27707E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -2857.30175197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03319302 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01762476 eigenvalues EBANDS = -742.28006189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33653832 eV energy without entropy = -101.35416308 energy(sigma->0) = -101.34241324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8663041E+01 (-0.3100228E+01) number of electron 49.9999966 magnetization augmentation part 2.1310700 magnetization Broyden mixing: rms(total) = 0.11887E+01 rms(broyden)= 0.11884E+01 rms(prec ) = 0.13209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 1.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -2959.27879667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87196599 PAW double counting = 3152.73687957 -3091.12781185 entropy T*S EENTRO = 0.01769455 eigenvalues EBANDS = -636.99821980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67349725 eV energy without entropy = -92.69119180 energy(sigma->0) = -92.67939543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8638774E+00 (-0.1716748E+00) number of electron 49.9999966 magnetization augmentation part 2.0456873 magnetization Broyden mixing: rms(total) = 0.47927E+00 rms(broyden)= 0.47920E+00 rms(prec ) = 0.58292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1135 1.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -2985.50080752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04432404 PAW double counting = 4860.68171276 -4799.19493404 entropy T*S EENTRO = 0.01550641 eigenvalues EBANDS = -611.96021245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80961983 eV energy without entropy = -91.82512624 energy(sigma->0) = -91.81478863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3750791E+00 (-0.5435490E-01) number of electron 49.9999966 magnetization augmentation part 2.0644678 magnetization Broyden mixing: rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00 rms(prec ) = 0.22138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1946 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3001.09713534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34881014 PAW double counting = 5628.51056165 -5567.03560910 entropy T*S EENTRO = 0.01416012 eigenvalues EBANDS = -597.28011918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43454073 eV energy without entropy = -91.44870085 energy(sigma->0) = -91.43926077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8110886E-01 (-0.1312920E-01) number of electron 49.9999966 magnetization augmentation part 2.0666242 magnetization Broyden mixing: rms(total) = 0.42224E-01 rms(broyden)= 0.42203E-01 rms(prec ) = 0.84912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5751 2.4324 1.0961 1.0961 1.6759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3016.81365063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35284537 PAW double counting = 5928.62586219 -5867.20390883 entropy T*S EENTRO = 0.01412485 eigenvalues EBANDS = -582.43349578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35343187 eV energy without entropy = -91.36755672 energy(sigma->0) = -91.35814015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8189200E-02 (-0.4407489E-02) number of electron 49.9999966 magnetization augmentation part 2.0560575 magnetization Broyden mixing: rms(total) = 0.29939E-01 rms(broyden)= 0.29927E-01 rms(prec ) = 0.52804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 2.4719 2.4719 0.9467 1.1569 1.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3026.57341935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73680517 PAW double counting = 5940.90922667 -5879.50234831 entropy T*S EENTRO = 0.01447351 eigenvalues EBANDS = -573.03477133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34524267 eV energy without entropy = -91.35971618 energy(sigma->0) = -91.35006717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4371365E-02 (-0.1181989E-02) number of electron 49.9999966 magnetization augmentation part 2.0629410 magnetization Broyden mixing: rms(total) = 0.13261E-01 rms(broyden)= 0.13253E-01 rms(prec ) = 0.29200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 2.7926 1.9273 1.9273 0.9511 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3027.82524392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65039408 PAW double counting = 5863.92021130 -5802.46781896 entropy T*S EENTRO = 0.01442002 eigenvalues EBANDS = -571.74636753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34961403 eV energy without entropy = -91.36403406 energy(sigma->0) = -91.35442071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3193566E-02 (-0.2815562E-03) number of electron 49.9999966 magnetization augmentation part 2.0634683 magnetization Broyden mixing: rms(total) = 0.10700E-01 rms(broyden)= 0.10699E-01 rms(prec ) = 0.18957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7689 3.5602 2.5421 2.0087 0.9896 0.9896 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3030.81672574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74743001 PAW double counting = 5878.83717929 -5817.38120099 entropy T*S EENTRO = 0.01437948 eigenvalues EBANDS = -568.85866061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35280760 eV energy without entropy = -91.36718708 energy(sigma->0) = -91.35760076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3499603E-02 (-0.1266192E-03) number of electron 49.9999966 magnetization augmentation part 2.0614694 magnetization Broyden mixing: rms(total) = 0.44058E-02 rms(broyden)= 0.44035E-02 rms(prec ) = 0.89367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8349 4.2156 2.5223 2.1595 1.4234 0.9460 1.0727 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3032.37042541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76015663 PAW double counting = 5878.01051986 -5816.55482429 entropy T*S EENTRO = 0.01442021 eigenvalues EBANDS = -567.32094517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35630720 eV energy without entropy = -91.37072741 energy(sigma->0) = -91.36111394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3382167E-02 (-0.7469218E-04) number of electron 49.9999966 magnetization augmentation part 2.0607679 magnetization Broyden mixing: rms(total) = 0.36588E-02 rms(broyden)= 0.36561E-02 rms(prec ) = 0.58627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8806 5.3243 2.6425 2.2844 1.4426 0.9221 1.0934 1.0934 1.0614 1.0614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.02673039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76761864 PAW double counting = 5884.64536385 -5823.19142261 entropy T*S EENTRO = 0.01446505 eigenvalues EBANDS = -566.67377489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35968937 eV energy without entropy = -91.37415442 energy(sigma->0) = -91.36451105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1143530E-02 (-0.1288353E-04) number of electron 49.9999966 magnetization augmentation part 2.0603980 magnetization Broyden mixing: rms(total) = 0.33549E-02 rms(broyden)= 0.33545E-02 rms(prec ) = 0.48320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9612 6.0944 2.7916 2.3181 1.9012 0.9548 0.9548 1.1151 1.1151 1.1834 1.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.19408538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77149068 PAW double counting = 5886.09840846 -5824.64556092 entropy T*S EENTRO = 0.01444402 eigenvalues EBANDS = -566.51032072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36083290 eV energy without entropy = -91.37527692 energy(sigma->0) = -91.36564757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1462933E-02 (-0.3437681E-04) number of electron 49.9999966 magnetization augmentation part 2.0614687 magnetization Broyden mixing: rms(total) = 0.17737E-02 rms(broyden)= 0.17710E-02 rms(prec ) = 0.25909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0206 6.9021 3.2283 2.5545 1.9945 1.1579 1.1579 1.2284 0.9516 0.9516 1.0501 1.0501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.07626017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75869806 PAW double counting = 5880.00786234 -5818.55243322 entropy T*S EENTRO = 0.01441620 eigenvalues EBANDS = -566.61937000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36229583 eV energy without entropy = -91.37671203 energy(sigma->0) = -91.36710123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4235653E-03 (-0.6584632E-05) number of electron 49.9999966 magnetization augmentation part 2.0615692 magnetization Broyden mixing: rms(total) = 0.12410E-02 rms(broyden)= 0.12406E-02 rms(prec ) = 0.16318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9975 7.0451 3.3976 2.5744 2.1963 1.5982 1.0539 1.0539 1.1291 1.1291 0.9483 0.9483 0.8956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.08090223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75829361 PAW double counting = 5880.81885528 -5819.36383963 entropy T*S EENTRO = 0.01443285 eigenvalues EBANDS = -566.61435025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36271940 eV energy without entropy = -91.37715225 energy(sigma->0) = -91.36753035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2371258E-03 (-0.3834156E-05) number of electron 49.9999966 magnetization augmentation part 2.0614518 magnetization Broyden mixing: rms(total) = 0.89336E-03 rms(broyden)= 0.89296E-03 rms(prec ) = 0.11135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0432 7.3484 4.1377 2.6199 2.4445 1.7749 0.9730 0.9730 1.1580 1.1580 1.0749 1.0749 0.9121 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.05137770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75695519 PAW double counting = 5880.39181209 -5818.93677742 entropy T*S EENTRO = 0.01443592 eigenvalues EBANDS = -566.64279557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36295652 eV energy without entropy = -91.37739244 energy(sigma->0) = -91.36776850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8625662E-04 (-0.9860882E-06) number of electron 49.9999966 magnetization augmentation part 2.0612818 magnetization Broyden mixing: rms(total) = 0.42929E-03 rms(broyden)= 0.42913E-03 rms(prec ) = 0.57040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0409 7.5850 4.3710 2.7229 2.4254 1.9049 1.0266 1.0266 1.1793 1.1793 1.1291 1.1291 0.9759 0.9759 0.9420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.05888159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75772259 PAW double counting = 5881.26752924 -5819.81285152 entropy T*S EENTRO = 0.01443601 eigenvalues EBANDS = -566.63578849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36304278 eV energy without entropy = -91.37747879 energy(sigma->0) = -91.36785478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3423764E-04 (-0.6472521E-06) number of electron 49.9999966 magnetization augmentation part 2.0611938 magnetization Broyden mixing: rms(total) = 0.17534E-03 rms(broyden)= 0.17500E-03 rms(prec ) = 0.24854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0584 7.8135 4.6565 2.6889 2.6889 1.9484 1.7462 1.0221 1.0221 1.1645 1.1645 1.1046 1.1046 0.9260 0.9260 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.06436836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75832281 PAW double counting = 5881.41351902 -5819.95892060 entropy T*S EENTRO = 0.01443186 eigenvalues EBANDS = -566.63085271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36307702 eV energy without entropy = -91.37750888 energy(sigma->0) = -91.36788764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1711596E-04 (-0.4052830E-06) number of electron 49.9999966 magnetization augmentation part 2.0612217 magnetization Broyden mixing: rms(total) = 0.25937E-03 rms(broyden)= 0.25928E-03 rms(prec ) = 0.32316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0368 7.9228 4.8187 2.7881 2.7881 2.1438 1.7931 1.0386 1.0386 1.1476 1.1476 1.0821 1.0821 0.9084 0.9084 0.9906 0.9906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.05735095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75792387 PAW double counting = 5881.28925963 -5819.83457640 entropy T*S EENTRO = 0.01443047 eigenvalues EBANDS = -566.63757172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36309413 eV energy without entropy = -91.37752460 energy(sigma->0) = -91.36790429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2776836E-05 (-0.6340763E-07) number of electron 49.9999966 magnetization augmentation part 2.0612217 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.46963977 -Hartree energ DENC = -3033.05801441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75795942 PAW double counting = 5881.32299046 -5819.86830795 entropy T*S EENTRO = 0.01443131 eigenvalues EBANDS = -566.63694671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36309691 eV energy without entropy = -91.37752822 energy(sigma->0) = -91.36790735 -------------------------------------------------------------------------------------------------------- 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 -79.7062 2 -79.7099 3 -79.7206 4 -79.7456 5 -93.1477 6 -93.1441 7 -93.1682 8 -93.1596 9 -39.6821 10 -39.6590 11 -39.6886 12 -39.6392 13 -39.6953 14 -39.6975 15 -40.4007 16 -39.6786 17 -39.6724 18 -40.4032 E-fermi : -5.7176 XC(G=0): -2.6030 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3149 2.00000 2 -23.7953 2.00000 3 -23.7887 2.00000 4 -23.2460 2.00000 5 -14.2971 2.00000 6 -13.1077 2.00000 7 -13.0141 2.00000 8 -11.0722 2.00000 9 -10.2711 2.00000 10 -9.6489 2.00000 11 -9.3784 2.00000 12 -9.1763 2.00000 13 -9.1205 2.00000 14 -9.0512 2.00000 15 -8.7977 2.00000 16 -8.5082 2.00000 17 -8.1270 2.00000 18 -7.6752 2.00000 19 -7.6294 2.00000 20 -7.1747 2.00000 21 -6.9806 2.00000 22 -6.8593 2.00000 23 -6.2154 2.00243 24 -6.1741 2.00579 25 -5.8801 1.98619 26 0.1735 0.00000 27 0.3911 0.00000 28 0.5198 0.00000 29 0.5693 0.00000 30 0.7460 0.00000 31 1.2931 0.00000 32 1.4026 0.00000 33 1.4938 0.00000 34 1.5740 0.00000 35 1.7751 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3154 2.00000 2 -23.7957 2.00000 3 -23.7891 2.00000 4 -23.2466 2.00000 5 -14.2973 2.00000 6 -13.1082 2.00000 7 -13.0142 2.00000 8 -11.0727 2.00000 9 -10.2694 2.00000 10 -9.6511 2.00000 11 -9.3781 2.00000 12 -9.1776 2.00000 13 -9.1211 2.00000 14 -9.0516 2.00000 15 -8.7979 2.00000 16 -8.5087 2.00000 17 -8.1277 2.00000 18 -7.6758 2.00000 19 -7.6305 2.00000 20 -7.1760 2.00000 21 -6.9812 2.00000 22 -6.8602 2.00000 23 -6.2128 2.00258 24 -6.1740 2.00580 25 -5.8873 2.00290 26 0.2985 0.00000 27 0.3403 0.00000 28 0.5580 0.00000 29 0.6830 0.00000 30 0.7293 0.00000 31 0.9585 0.00000 32 1.3992 0.00000 33 1.5406 0.00000 34 1.6712 0.00000 35 1.6946 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.350E+02 0.183E+03 0.580E+02 0.360E+02 -.198E+03 -.657E+02 -.963E+00 0.158E+02 0.769E+01 0.817E-04 0.221E-03 0.260E-03 -.127E+03 -.450E+02 0.163E+03 0.131E+03 0.468E+02 -.182E+03 -.425E+01 -.180E+01 0.185E+02 0.154E-03 0.215E-03 -.454E-03 0.818E+02 0.583E+02 -.189E+03 -.792E+02 -.641E+02 0.208E+03 -.258E+01 0.587E+01 -.192E+02 -.419E-04 -.274E-04 0.613E-03 0.874E+02 -.157E+03 0.155E+02 -.992E+02 0.166E+03 -.236E+02 0.119E+02 -.940E+01 0.796E+01 -.870E-04 0.307E-03 -.136E-04 0.114E+03 0.139E+03 -.176E+02 -.116E+03 -.141E+03 0.175E+02 0.252E+01 0.241E+01 0.168E+00 -.836E-03 0.342E-03 0.890E-03 -.165E+03 0.808E+02 0.402E+02 0.169E+03 -.819E+02 -.402E+02 -.340E+01 0.108E+01 -.337E-01 0.671E-03 0.887E-03 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2.14961 5.81627 -0.010222 0.032941 0.036463 6.06006 2.97176 4.44786 -0.003556 -0.027498 0.006566 2.99785 5.12032 6.73250 -0.010106 0.002151 0.009157 5.11354 5.97166 4.52663 -0.036895 -0.018810 0.002119 3.34802 0.96611 6.71171 -0.003501 0.009564 0.006945 2.18406 2.12184 4.86645 0.009109 -0.009428 0.014587 6.59352 2.28923 3.24256 -0.007753 -0.005648 0.011020 7.05219 3.00168 5.56116 -0.009670 -0.023726 -0.003618 1.54658 5.42188 6.59382 0.026695 -0.010916 0.014349 3.57178 5.68036 7.98650 -0.017973 -0.023138 -0.007685 3.17431 9.10406 4.29325 -0.055889 -0.073447 0.053280 4.74041 6.74228 3.31492 0.023081 0.003278 0.010729 6.15074 6.66448 5.34454 -0.005949 -0.016004 -0.015632 2.83549 8.57100 4.70634 0.050128 0.091128 -0.066181 ----------------------------------------------------------------------------------- total drift: -0.026414 -0.015996 0.015034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3630969107 eV energy without entropy= -91.3775282203 energy(sigma->0) = -91.36790735 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.216 2 1.236 2.973 0.005 4.214 3 1.237 2.969 0.005 4.212 4 1.235 2.976 0.005 4.216 5 0.672 0.954 0.304 1.931 6 0.671 0.955 0.306 1.932 7 0.673 0.956 0.306 1.934 8 0.672 0.954 0.304 1.930 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 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.061 User time (sec): 157.309 System time (sec): 0.752 Elapsed time (sec): 158.194 Maximum memory used (kb): 884736. Average memory used (kb): N/A Minor page faults: 138029 Major page faults: 0 Voluntary context switches: 2429