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 08:04:57 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 0.459 0.264 0.490- 6 1.64 5 1.64 2 0.532 0.492 0.366- 6 1.64 8 1.65 3 0.313 0.356 0.700- 5 1.64 7 1.65 4 0.260 0.609 0.606- 18 0.97 7 1.65 5 0.327 0.240 0.585- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.245 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.560 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.344 0.110 0.655- 5 1.49 10 0.206 0.240 0.497- 5 1.49 11 0.642 0.268 0.318- 6 1.49 12 0.683 0.377 0.536- 6 1.49 13 0.098 0.487 0.748- 7 1.48 14 0.312 0.554 0.854- 7 1.49 15 0.436 0.720 0.311- 8 1.49 16 0.672 0.681 0.262- 8 1.49 17 0.599 0.707 0.492- 8 1.50 18 0.340 0.662 0.595- 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) 0.458571450 0.263810910 0.490222940 0.531508930 0.491638640 0.366291580 0.312583260 0.356025690 0.699701020 0.259906050 0.609202860 0.605878180 0.326763410 0.239741400 0.584703210 0.583773800 0.348816960 0.428092560 0.244622450 0.502998370 0.731620560 0.560253130 0.653626560 0.356957630 0.344153450 0.109807240 0.654745040 0.206052390 0.239923860 0.496987690 0.642306380 0.267977140 0.317845710 0.682771240 0.377364040 0.536137670 0.097895250 0.487213160 0.747632360 0.311737120 0.553865080 0.854345160 0.435583940 0.720455610 0.311175570 0.672127780 0.681111910 0.262266950 0.599160220 0.707371730 0.491560810 0.340316060 0.661566950 0.594893280 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) 0.45857145 0.26381091 0.49022294 0.53150893 0.49163864 0.36629158 0.31258326 0.35602569 0.69970102 0.25990605 0.60920286 0.60587818 0.32676341 0.23974140 0.58470321 0.58377380 0.34881696 0.42809256 0.24462245 0.50299837 0.73162056 0.56025313 0.65362656 0.35695763 0.34415345 0.10980724 0.65474504 0.20605239 0.23992386 0.49698769 0.64230638 0.26797714 0.31784571 0.68277124 0.37736404 0.53613767 0.09789525 0.48721316 0.74763236 0.31173712 0.55386508 0.85434516 0.43558394 0.72045561 0.31117557 0.67212778 0.68111191 0.26226695 0.59916022 0.70737173 0.49156081 0.34031606 0.66156695 0.59489328 position of ions in cartesian coordinates (Angst): 4.58571450 2.63810910 4.90222940 5.31508930 4.91638640 3.66291580 3.12583260 3.56025690 6.99701020 2.59906050 6.09202860 6.05878180 3.26763410 2.39741400 5.84703210 5.83773800 3.48816960 4.28092560 2.44622450 5.02998370 7.31620560 5.60253130 6.53626560 3.56957630 3.44153450 1.09807240 6.54745040 2.06052390 2.39923860 4.96987690 6.42306380 2.67977140 3.17845710 6.82771240 3.77364040 5.36137670 0.97895250 4.87213160 7.47632360 3.11737120 5.53865080 8.54345160 4.35583940 7.20455610 3.11175570 6.72127780 6.81111910 2.62266950 5.99160220 7.07371730 4.91560810 3.40316060 6.61566950 5.94893280 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4066 (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) : 0.3662165E+03 (-0.1429716E+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 = 838.08839431 -Hartree energ DENC = -2632.61790345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81078984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00273168 eigenvalues EBANDS = -271.78682126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.21654575 eV energy without entropy = 366.21927743 energy(sigma->0) = 366.21745631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3659318E+03 (-0.3553296E+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 = 838.08839431 -Hartree energ DENC = -2632.61790345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81078984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00365664 eigenvalues EBANDS = -637.72504862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.28470671 eV energy without entropy = 0.28105007 energy(sigma->0) = 0.28348783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9599429E+02 (-0.9566744E+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 = 838.08839431 -Hartree energ DENC = -2632.61790345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81078984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02208576 eigenvalues EBANDS = -733.73776438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70957993 eV energy without entropy = -95.73166569 energy(sigma->0) = -95.71694185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4537522E+01 (-0.4527124E+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 = 838.08839431 -Hartree energ DENC = -2632.61790345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81078984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02722257 eigenvalues EBANDS = -738.28042321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24710196 eV energy without entropy = -100.27432453 energy(sigma->0) = -100.25617615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8995275E-01 (-0.8992426E-01) number of electron 50.0000045 magnetization augmentation part 2.6731290 magnetization Broyden mixing: rms(total) = 0.22215E+01 rms(broyden)= 0.22206E+01 rms(prec ) = 0.27335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2632.61790345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81078984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02690692 eigenvalues EBANDS = -738.37006032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33705471 eV energy without entropy = -100.36396163 energy(sigma->0) = -100.34602369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8663687E+01 (-0.3104344E+01) number of electron 50.0000037 magnetization augmentation part 2.1095689 magnetization Broyden mixing: rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01 rms(prec ) = 0.13041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2735.85142825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59486367 PAW double counting = 3103.36329812 -3041.78016832 entropy T*S EENTRO = 0.02304549 eigenvalues EBANDS = -631.74652411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67336788 eV energy without entropy = -91.69641338 energy(sigma->0) = -91.68104971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8182816E+00 (-0.1813337E+00) number of electron 50.0000036 magnetization augmentation part 2.0220614 magnetization Broyden mixing: rms(total) = 0.48455E+00 rms(broyden)= 0.48448E+00 rms(prec ) = 0.59068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 1.1426 1.3726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2761.99218621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68698329 PAW double counting = 4729.80770747 -4668.33344787 entropy T*S EENTRO = 0.02150904 eigenvalues EBANDS = -606.76919747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85508624 eV energy without entropy = -90.87659528 energy(sigma->0) = -90.86225592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3803729E+00 (-0.5541599E-01) number of electron 50.0000036 magnetization augmentation part 2.0453736 magnetization Broyden mixing: rms(total) = 0.16954E+00 rms(broyden)= 0.16953E+00 rms(prec ) = 0.22976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.2005 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2776.77628392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91970770 PAW double counting = 5436.74744767 -5375.27357208 entropy T*S EENTRO = 0.02126006 eigenvalues EBANDS = -592.83681830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47471336 eV energy without entropy = -90.49597342 energy(sigma->0) = -90.48180004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8500532E-01 (-0.1352053E-01) number of electron 50.0000036 magnetization augmentation part 2.0487279 magnetization Broyden mixing: rms(total) = 0.42729E-01 rms(broyden)= 0.42706E-01 rms(prec ) = 0.84137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 2.4078 1.1051 1.1051 1.5442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2792.73385126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95851402 PAW double counting = 5747.58374398 -5686.16557258 entropy T*S EENTRO = 0.02101466 eigenvalues EBANDS = -577.77710236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38970804 eV energy without entropy = -90.41072270 energy(sigma->0) = -90.39671292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4527349E-02 (-0.4874052E-02) number of electron 50.0000036 magnetization augmentation part 2.0379597 magnetization Broyden mixing: rms(total) = 0.32820E-01 rms(broyden)= 0.32805E-01 rms(prec ) = 0.54230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5343 2.2535 2.2535 0.9194 1.1226 1.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2801.54915209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33763613 PAW double counting = 5787.47128310 -5726.06816415 entropy T*S EENTRO = 0.02067406 eigenvalues EBANDS = -569.32100325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38518069 eV energy without entropy = -90.40585475 energy(sigma->0) = -90.39207204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3749870E-02 (-0.7726724E-03) number of electron 50.0000036 magnetization augmentation part 2.0411129 magnetization Broyden mixing: rms(total) = 0.11821E-01 rms(broyden)= 0.11819E-01 rms(prec ) = 0.30859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 2.6556 2.0527 1.0741 1.0741 1.2025 1.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2801.97102781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25944046 PAW double counting = 5730.42375761 -5668.98601027 entropy T*S EENTRO = 0.02056367 eigenvalues EBANDS = -568.85919972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38893056 eV energy without entropy = -90.40949423 energy(sigma->0) = -90.39578511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3081445E-02 (-0.6640983E-03) number of electron 50.0000036 magnetization augmentation part 2.0449109 magnetization Broyden mixing: rms(total) = 0.13545E-01 rms(broyden)= 0.13537E-01 rms(prec ) = 0.23785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 2.6379 2.6379 0.9785 1.1456 1.1456 1.0290 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2804.39644668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33346370 PAW double counting = 5731.00535779 -5669.55606956 entropy T*S EENTRO = 0.02028372 eigenvalues EBANDS = -566.52214648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39201200 eV energy without entropy = -90.41229572 energy(sigma->0) = -90.39877324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2574138E-02 (-0.1941147E-03) number of electron 50.0000036 magnetization augmentation part 2.0427642 magnetization Broyden mixing: rms(total) = 0.81271E-02 rms(broyden)= 0.81249E-02 rms(prec ) = 0.14999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6358 3.3194 2.5272 2.0304 0.9322 1.0814 1.0814 1.0573 1.0573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2805.42963531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33202440 PAW double counting = 5715.80428791 -5654.35320112 entropy T*S EENTRO = 0.02026365 eigenvalues EBANDS = -565.49187117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39458614 eV energy without entropy = -90.41484979 energy(sigma->0) = -90.40134069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3073145E-02 (-0.1318534E-03) number of electron 50.0000036 magnetization augmentation part 2.0414482 magnetization Broyden mixing: rms(total) = 0.70421E-02 rms(broyden)= 0.70398E-02 rms(prec ) = 0.10272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6950 4.2414 2.4386 2.4386 1.1595 1.1595 1.0689 0.8925 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2806.91266909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37378267 PAW double counting = 5727.07822538 -5665.62725471 entropy T*S EENTRO = 0.02013913 eigenvalues EBANDS = -564.05342818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39765929 eV energy without entropy = -90.41779842 energy(sigma->0) = -90.40437233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1783472E-02 (-0.3080256E-04) number of electron 50.0000036 magnetization augmentation part 2.0407036 magnetization Broyden mixing: rms(total) = 0.53547E-02 rms(broyden)= 0.53540E-02 rms(prec ) = 0.76145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7830 5.1506 2.6608 2.4004 1.4742 1.0549 1.0549 1.0823 1.0823 0.9350 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.40245551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38555556 PAW double counting = 5728.95877325 -5667.50977229 entropy T*S EENTRO = 0.02006576 eigenvalues EBANDS = -563.57515503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39944276 eV energy without entropy = -90.41950852 energy(sigma->0) = -90.40613135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1433260E-02 (-0.1030140E-03) number of electron 50.0000036 magnetization augmentation part 2.0430384 magnetization Broyden mixing: rms(total) = 0.38937E-02 rms(broyden)= 0.38880E-02 rms(prec ) = 0.53212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8316 5.9122 2.7977 2.5421 1.7793 1.0208 1.0208 1.1300 1.1300 0.9656 0.9656 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.26093100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36585521 PAW double counting = 5721.69632798 -5660.24260316 entropy T*S EENTRO = 0.02005895 eigenvalues EBANDS = -563.70312950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40087602 eV energy without entropy = -90.42093497 energy(sigma->0) = -90.40756234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6000941E-03 (-0.1254913E-04) number of electron 50.0000036 magnetization augmentation part 2.0427978 magnetization Broyden mixing: rms(total) = 0.28182E-02 rms(broyden)= 0.28181E-02 rms(prec ) = 0.35422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8194 6.1541 2.8962 2.3332 2.1490 1.0517 1.0517 1.1725 1.1725 0.9920 0.9920 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.33312261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36686520 PAW double counting = 5723.89597565 -5662.44362693 entropy T*S EENTRO = 0.02008107 eigenvalues EBANDS = -563.63119400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40147611 eV energy without entropy = -90.42155718 energy(sigma->0) = -90.40816980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3231477E-03 (-0.1119187E-04) number of electron 50.0000036 magnetization augmentation part 2.0424963 magnetization Broyden mixing: rms(total) = 0.81641E-03 rms(broyden)= 0.81407E-03 rms(prec ) = 0.11970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9453 7.1152 3.5400 2.5072 2.2792 1.5747 1.0662 1.0662 1.1676 1.1676 1.0019 1.0019 0.9008 0.9008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.29727358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36388574 PAW double counting = 5725.17520402 -5663.72268200 entropy T*S EENTRO = 0.02006594 eigenvalues EBANDS = -563.66454489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40179926 eV energy without entropy = -90.42186521 energy(sigma->0) = -90.40848791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.1719410E-03 (-0.3118707E-05) number of electron 50.0000036 magnetization augmentation part 2.0421470 magnetization Broyden mixing: rms(total) = 0.66409E-03 rms(broyden)= 0.66334E-03 rms(prec ) = 0.86636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9158 7.2566 3.9119 2.6147 2.2208 1.6774 1.0631 1.0631 1.1003 1.1003 1.0895 1.0895 0.9561 0.8389 0.8389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.33625081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36654512 PAW double counting = 5727.49206247 -5666.04020849 entropy T*S EENTRO = 0.02005230 eigenvalues EBANDS = -563.62771731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40197120 eV energy without entropy = -90.42202350 energy(sigma->0) = -90.40865530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3237394E-04 (-0.3111494E-06) number of electron 50.0000036 magnetization augmentation part 2.0421397 magnetization Broyden mixing: rms(total) = 0.57946E-03 rms(broyden)= 0.57942E-03 rms(prec ) = 0.73648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9765 7.4716 4.1845 2.5445 2.5445 1.7707 1.7707 1.0770 1.0770 1.1971 1.1971 1.0742 1.0742 0.9444 0.8600 0.8600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.32678629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36604440 PAW double counting = 5727.05355699 -5665.60156472 entropy T*S EENTRO = 0.02006450 eigenvalues EBANDS = -563.63686397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40200358 eV energy without entropy = -90.42206808 energy(sigma->0) = -90.40869174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5212494E-04 (-0.1300312E-05) number of electron 50.0000036 magnetization augmentation part 2.0422353 magnetization Broyden mixing: rms(total) = 0.35144E-03 rms(broyden)= 0.35116E-03 rms(prec ) = 0.44955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9569 7.6297 4.4649 2.8370 2.8370 2.0511 1.6287 1.0698 1.0698 1.0653 1.0653 1.0822 1.0822 0.9106 0.8655 0.8253 0.8253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.29978221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36495028 PAW double counting = 5725.48196198 -5664.02965310 entropy T*S EENTRO = 0.02007745 eigenvalues EBANDS = -563.66315560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40205570 eV energy without entropy = -90.42213315 energy(sigma->0) = -90.40874819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3796169E-05 (-0.3838900E-06) number of electron 50.0000036 magnetization augmentation part 2.0422353 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.08839431 -Hartree energ DENC = -2807.30243004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36514844 PAW double counting = 5725.58546058 -5664.13315796 entropy T*S EENTRO = 0.02006658 eigenvalues EBANDS = -563.66069259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40205950 eV energy without entropy = -90.42212608 energy(sigma->0) = -90.40874836 -------------------------------------------------------------------------------------------------------- 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 -79.7145 2 -79.7107 3 -79.6178 4 -79.6503 5 -93.1001 6 -93.1339 7 -92.9619 8 -92.8572 9 -39.6545 10 -39.6129 11 -39.6488 12 -39.6460 13 -39.5656 14 -39.6202 15 -39.8518 16 -39.7970 17 -39.8323 18 -44.0444 E-fermi : -5.8089 XC(G=0): -2.6747 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2136 2.00000 2 -24.0236 2.00000 3 -23.6796 2.00000 4 -23.3491 2.00000 5 -14.1151 2.00000 6 -13.3677 2.00000 7 -12.6706 2.00000 8 -11.6400 2.00000 9 -10.5658 2.00000 10 -9.7193 2.00000 11 -9.4665 2.00000 12 -9.2634 2.00000 13 -9.0207 2.00000 14 -8.6330 2.00000 15 -8.4491 2.00000 16 -8.2046 2.00000 17 -7.9471 2.00000 18 -7.6592 2.00000 19 -7.1605 2.00000 20 -6.8262 2.00000 21 -6.7327 2.00000 22 -6.5496 2.00000 23 -6.4381 2.00008 24 -6.1592 2.03270 25 -5.9625 1.96295 26 -0.1097 0.00000 27 0.0864 0.00000 28 0.5241 0.00000 29 0.5992 0.00000 30 0.7111 0.00000 31 1.1058 0.00000 32 1.4015 0.00000 33 1.4760 0.00000 34 1.5483 0.00000 35 1.7096 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2141 2.00000 2 -24.0241 2.00000 3 -23.6801 2.00000 4 -23.3496 2.00000 5 -14.1153 2.00000 6 -13.3680 2.00000 7 -12.6711 2.00000 8 -11.6403 2.00000 9 -10.5655 2.00000 10 -9.7191 2.00000 11 -9.4691 2.00000 12 -9.2637 2.00000 13 -9.0203 2.00000 14 -8.6336 2.00000 15 -8.4494 2.00000 16 -8.2039 2.00000 17 -7.9479 2.00000 18 -7.6601 2.00000 19 -7.1630 2.00000 20 -6.8276 2.00000 21 -6.7333 2.00000 22 -6.5502 2.00000 23 -6.4409 2.00007 24 -6.1526 2.03549 25 -5.9691 1.98059 26 -0.0707 0.00000 27 0.1596 0.00000 28 0.5488 0.00000 29 0.6313 0.00000 30 0.7606 0.00000 31 0.8727 0.00000 32 1.2503 0.00000 33 1.4242 0.00000 34 1.6232 0.00000 35 1.7145 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4020594981 eV energy without entropy= -90.4221260751 energy(sigma->0) = -90.40874836 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.983 0.004 4.220 2 1.235 2.973 0.005 4.213 3 1.238 2.969 0.005 4.212 4 1.244 2.949 0.010 4.204 5 0.670 0.957 0.308 1.935 6 0.669 0.958 0.310 1.937 7 0.675 0.960 0.298 1.934 8 0.687 0.980 0.204 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.585 User time (sec): 158.725 System time (sec): 0.860 Elapsed time (sec): 159.723 Maximum memory used (kb): 880924. Average memory used (kb): N/A Minor page faults: 143753 Major page faults: 0 Voluntary context switches: 4694