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 03:54:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.242 0.492- 6 1.64 5 1.64 2 0.600 0.467 0.419- 6 1.64 8 1.66 3 0.307 0.348 0.682- 7 1.65 5 1.65 4 0.354 0.546 0.508- 8 1.65 7 1.65 5 0.332 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.616 0.307 0.452- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.291 0.511 0.656- 13 1.50 14 1.50 4 1.65 3 1.65 8 0.496 0.595 0.440- 17 1.48 16 1.49 4 1.65 2 1.66 9 0.341 0.100 0.661- 5 1.48 10 0.222 0.215 0.479- 5 1.48 11 0.664 0.235 0.330- 6 1.49 12 0.713 0.282 0.564- 6 1.50 13 0.146 0.549 0.658- 7 1.50 14 0.371 0.587 0.759- 7 1.50 15 0.349 0.891 0.490- 18 0.76 16 0.452 0.656 0.312- 8 1.49 17 0.567 0.691 0.527- 8 1.48 18 0.318 0.831 0.525- 15 0.76 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) 0.471008870 0.241593090 0.492200440 0.599798300 0.467137960 0.419145470 0.306776760 0.348027960 0.681790630 0.354362560 0.545673260 0.508145760 0.332093260 0.221783280 0.577856610 0.615880770 0.306767710 0.451552430 0.291368690 0.510590500 0.656459230 0.495950750 0.594989970 0.439985820 0.341303330 0.100268700 0.661242000 0.221537730 0.214604540 0.479143310 0.664188810 0.235450920 0.329679420 0.712772240 0.281613640 0.563860230 0.146080970 0.548679670 0.658171090 0.370575450 0.586862130 0.758827170 0.349340140 0.890549660 0.489887540 0.451733940 0.656186700 0.311507100 0.567474520 0.690878430 0.526768010 0.317838890 0.830859710 0.524835580 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) 0.47100887 0.24159309 0.49220044 0.59979830 0.46713796 0.41914547 0.30677676 0.34802796 0.68179063 0.35436256 0.54567326 0.50814576 0.33209326 0.22178328 0.57785661 0.61588077 0.30676771 0.45155243 0.29136869 0.51059050 0.65645923 0.49595075 0.59498997 0.43998582 0.34130333 0.10026870 0.66124200 0.22153773 0.21460454 0.47914331 0.66418881 0.23545092 0.32967942 0.71277224 0.28161364 0.56386023 0.14608097 0.54867967 0.65817109 0.37057545 0.58686213 0.75882717 0.34934014 0.89054966 0.48988754 0.45173394 0.65618670 0.31150710 0.56747452 0.69087843 0.52676801 0.31783889 0.83085971 0.52483558 position of ions in cartesian coordinates (Angst): 4.71008870 2.41593090 4.92200440 5.99798300 4.67137960 4.19145470 3.06776760 3.48027960 6.81790630 3.54362560 5.45673260 5.08145760 3.32093260 2.21783280 5.77856610 6.15880770 3.06767710 4.51552430 2.91368690 5.10590500 6.56459230 4.95950750 5.94989970 4.39985820 3.41303330 1.00268700 6.61242000 2.21537730 2.14604540 4.79143310 6.64188810 2.35450920 3.29679420 7.12772240 2.81613640 5.63860230 1.46080970 5.48679670 6.58171090 3.70575450 5.86862130 7.58827170 3.49340140 8.90549660 4.89887540 4.51733940 6.56186700 3.11507100 5.67474520 6.90878430 5.26768010 3.17838890 8.30859710 5.24835580 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1335 Maximum index for augmentation-charges 4062 (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 : 632 total energy-change (2. order) : 0.3705531E+03 (-0.1431202E+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 = 1104.64870415 -Hartree energ DENC = -2897.75336422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10441512 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00072676 eigenvalues EBANDS = -269.17215044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.55314936 eV energy without entropy = 370.55242260 energy(sigma->0) = 370.55290711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3673034E+03 (-0.3547476E+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 = 1104.64870415 -Hartree energ DENC = -2897.75336422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10441512 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00704018 eigenvalues EBANDS = -636.48182025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24979297 eV energy without entropy = 3.24275279 energy(sigma->0) = 3.24744625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9950640E+02 (-0.9918116E+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 = 1104.64870415 -Hartree energ DENC = -2897.75336422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10441512 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01639434 eigenvalues EBANDS = -735.99757690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.25660952 eV energy without entropy = -96.27300386 energy(sigma->0) = -96.26207430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4667036E+01 (-0.4655543E+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 = 1104.64870415 -Hartree energ DENC = -2897.75336422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10441512 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02027024 eigenvalues EBANDS = -740.66848864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.92364535 eV energy without entropy = -100.94391559 energy(sigma->0) = -100.93040210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9772094E-01 (-0.9764949E-01) number of electron 50.0000112 magnetization augmentation part 2.6869103 magnetization Broyden mixing: rms(total) = 0.22487E+01 rms(broyden)= 0.22478E+01 rms(prec ) = 0.27498E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -2897.75336422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10441512 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01999170 eigenvalues EBANDS = -740.76593103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.02136628 eV energy without entropy = -101.04135798 energy(sigma->0) = -101.02803018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8530315E+01 (-0.3045278E+01) number of electron 50.0000097 magnetization augmentation part 2.1197472 magnetization Broyden mixing: rms(total) = 0.11785E+01 rms(broyden)= 0.11782E+01 rms(prec ) = 0.13097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -2998.56599949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86929732 PAW double counting = 3132.91658557 -3071.27680183 entropy T*S EENTRO = 0.02171621 eigenvalues EBANDS = -636.73970482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.49105169 eV energy without entropy = -92.51276790 energy(sigma->0) = -92.49829042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8289200E+00 (-0.1724999E+00) number of electron 50.0000095 magnetization augmentation part 2.0337511 magnetization Broyden mixing: rms(total) = 0.47719E+00 rms(broyden)= 0.47713E+00 rms(prec ) = 0.58053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 1.1172 1.4285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3024.60663216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.00009202 PAW double counting = 4811.44852602 -4749.92265424 entropy T*S EENTRO = 0.01909279 eigenvalues EBANDS = -611.88441150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66213172 eV energy without entropy = -91.68122451 energy(sigma->0) = -91.66849598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3663280E+00 (-0.5243318E-01) number of electron 50.0000095 magnetization augmentation part 2.0536042 magnetization Broyden mixing: rms(total) = 0.16421E+00 rms(broyden)= 0.16420E+00 rms(prec ) = 0.22295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.1987 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3039.87654911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.26501382 PAW double counting = 5554.75744768 -5493.23681211 entropy T*S EENTRO = 0.01601170 eigenvalues EBANDS = -597.50477109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29580376 eV energy without entropy = -91.31181545 energy(sigma->0) = -91.30114099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8151126E-01 (-0.1293137E-01) number of electron 50.0000095 magnetization augmentation part 2.0555670 magnetization Broyden mixing: rms(total) = 0.42010E-01 rms(broyden)= 0.41989E-01 rms(prec ) = 0.84393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 2.4164 1.0962 1.0962 1.6253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3055.64309852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26462736 PAW double counting = 5852.44611524 -5790.97902783 entropy T*S EENTRO = 0.01497938 eigenvalues EBANDS = -582.60174348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21429250 eV energy without entropy = -91.22927188 energy(sigma->0) = -91.21928562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8391639E-02 (-0.3999320E-02) number of electron 50.0000094 magnetization augmentation part 2.0456944 magnetization Broyden mixing: rms(total) = 0.28918E-01 rms(broyden)= 0.28908E-01 rms(prec ) = 0.52408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6592 2.4980 2.4980 0.9623 1.1690 1.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3064.94708625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62921947 PAW double counting = 5866.06953460 -5804.61610040 entropy T*S EENTRO = 0.01501860 eigenvalues EBANDS = -573.64034223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20590086 eV energy without entropy = -91.22091946 energy(sigma->0) = -91.21090706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4307782E-02 (-0.1153197E-02) number of electron 50.0000095 magnetization augmentation part 2.0524209 magnetization Broyden mixing: rms(total) = 0.14295E-01 rms(broyden)= 0.14288E-01 rms(prec ) = 0.29618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 2.7083 2.0966 1.5296 0.9667 1.1710 1.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3066.69886631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55945112 PAW double counting = 5787.27902137 -5725.78070835 entropy T*S EENTRO = 0.01510785 eigenvalues EBANDS = -571.86806967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21020864 eV energy without entropy = -91.22531649 energy(sigma->0) = -91.21524459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2392714E-02 (-0.2214294E-03) number of electron 50.0000095 magnetization augmentation part 2.0514090 magnetization Broyden mixing: rms(total) = 0.90429E-02 rms(broyden)= 0.90422E-02 rms(prec ) = 0.19115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7707 3.5576 2.5398 2.0068 1.1474 1.1474 0.9637 1.0322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3069.33120337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65559934 PAW double counting = 5806.86810873 -5745.37125182 entropy T*S EENTRO = 0.01493000 eigenvalues EBANDS = -569.33263957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21260136 eV energy without entropy = -91.22753136 energy(sigma->0) = -91.21757802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.4036913E-02 (-0.1760423E-03) number of electron 50.0000095 magnetization augmentation part 2.0504189 magnetization Broyden mixing: rms(total) = 0.51835E-02 rms(broyden)= 0.51810E-02 rms(prec ) = 0.97079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7164 3.7266 2.4623 2.1717 0.9372 1.1138 1.1138 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.23144515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67150770 PAW double counting = 5802.32767101 -5740.82523084 entropy T*S EENTRO = 0.01482393 eigenvalues EBANDS = -567.45782028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21663827 eV energy without entropy = -91.23146220 energy(sigma->0) = -91.22157958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.2270204E-02 (-0.3705199E-04) number of electron 50.0000095 magnetization augmentation part 2.0507469 magnetization Broyden mixing: rms(total) = 0.30218E-02 rms(broyden)= 0.30208E-02 rms(prec ) = 0.62411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8568 5.0370 2.4783 2.4783 0.9208 1.0539 1.2197 1.2197 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.60064723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67390837 PAW double counting = 5805.10451297 -5743.60255780 entropy T*S EENTRO = 0.01498525 eigenvalues EBANDS = -567.09296539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21890847 eV energy without entropy = -91.23389373 energy(sigma->0) = -91.22390356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2340883E-02 (-0.3688847E-04) number of electron 50.0000095 magnetization augmentation part 2.0497721 magnetization Broyden mixing: rms(total) = 0.28801E-02 rms(broyden)= 0.28787E-02 rms(prec ) = 0.44291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9013 5.8909 2.7641 2.2460 1.9041 0.9370 0.9370 1.1147 1.1147 1.0520 1.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3072.06724706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68345193 PAW double counting = 5811.12296491 -5749.62462815 entropy T*S EENTRO = 0.01503932 eigenvalues EBANDS = -566.63468566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22124936 eV energy without entropy = -91.23628868 energy(sigma->0) = -91.22626247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1110281E-02 (-0.1006782E-04) number of electron 50.0000095 magnetization augmentation part 2.0501051 magnetization Broyden mixing: rms(total) = 0.12182E-02 rms(broyden)= 0.12179E-02 rms(prec ) = 0.22251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0633 6.9675 3.3116 2.5784 2.0470 1.3692 1.1103 1.1103 0.9477 0.9477 1.1532 1.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3072.00030064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67259438 PAW double counting = 5807.25726703 -5745.75779878 entropy T*S EENTRO = 0.01500057 eigenvalues EBANDS = -566.69297755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22235964 eV energy without entropy = -91.23736020 energy(sigma->0) = -91.22735983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.8406451E-03 (-0.1391652E-04) number of electron 50.0000095 magnetization augmentation part 2.0505641 magnetization Broyden mixing: rms(total) = 0.14404E-02 rms(broyden)= 0.14395E-02 rms(prec ) = 0.18863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 7.1432 3.6190 2.6289 2.0352 1.7418 1.0653 1.0653 1.1432 1.1432 0.9256 0.9272 0.9272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.95541026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66866174 PAW double counting = 5806.27392461 -5744.77338517 entropy T*S EENTRO = 0.01495774 eigenvalues EBANDS = -566.73580429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22320028 eV energy without entropy = -91.23815803 energy(sigma->0) = -91.22818620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1664573E-03 (-0.2979159E-05) number of electron 50.0000095 magnetization augmentation part 2.0502811 magnetization Broyden mixing: rms(total) = 0.70148E-03 rms(broyden)= 0.70111E-03 rms(prec ) = 0.90650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9841 7.2836 3.7630 2.5413 2.3555 1.7213 1.1447 1.1447 1.1392 1.1392 1.0135 1.0135 0.9334 0.6002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.96873594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67012504 PAW double counting = 5806.68416371 -5745.18411435 entropy T*S EENTRO = 0.01500477 eigenvalues EBANDS = -566.72366533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22336674 eV energy without entropy = -91.23837151 energy(sigma->0) = -91.22836833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.6308177E-04 (-0.1923593E-05) number of electron 50.0000095 magnetization augmentation part 2.0502126 magnetization Broyden mixing: rms(total) = 0.64569E-03 rms(broyden)= 0.64529E-03 rms(prec ) = 0.84620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 7.5608 4.1631 2.5818 2.3752 1.8446 1.1326 1.1326 1.1448 1.1448 1.0391 0.9614 0.9614 0.8843 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.94997854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66915923 PAW double counting = 5806.36286714 -5744.86267008 entropy T*S EENTRO = 0.01502861 eigenvalues EBANDS = -566.74169153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22342982 eV energy without entropy = -91.23845843 energy(sigma->0) = -91.22843936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3285702E-04 (-0.5993134E-06) number of electron 50.0000095 magnetization augmentation part 2.0502426 magnetization Broyden mixing: rms(total) = 0.45058E-03 rms(broyden)= 0.45047E-03 rms(prec ) = 0.59205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9787 7.6421 4.4610 2.6112 2.6112 1.8900 1.1133 1.1133 1.1629 1.1629 0.9882 0.9882 1.0710 1.0710 0.9224 0.8707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.94479808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66905590 PAW double counting = 5806.58462449 -5745.08444759 entropy T*S EENTRO = 0.01501580 eigenvalues EBANDS = -566.74676854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22346268 eV energy without entropy = -91.23847848 energy(sigma->0) = -91.22846794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2550990E-04 (-0.9220520E-06) number of electron 50.0000095 magnetization augmentation part 2.0502680 magnetization Broyden mixing: rms(total) = 0.29675E-03 rms(broyden)= 0.29622E-03 rms(prec ) = 0.38469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9733 7.7970 4.7331 2.8819 2.4811 1.8372 1.6420 0.9869 0.9869 1.1355 1.1355 1.1526 1.1526 0.9893 0.9893 0.9057 0.7660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.94504963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66903092 PAW double counting = 5806.44581514 -5744.94556456 entropy T*S EENTRO = 0.01499042 eigenvalues EBANDS = -566.74656581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22348819 eV energy without entropy = -91.23847861 energy(sigma->0) = -91.22848499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8320529E-05 (-0.2286665E-06) number of electron 50.0000095 magnetization augmentation part 2.0502680 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.64870415 -Hartree energ DENC = -3071.94835060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66926881 PAW double counting = 5806.59285831 -5745.09262418 entropy T*S EENTRO = 0.01499767 eigenvalues EBANDS = -566.74350188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22349651 eV energy without entropy = -91.23849418 energy(sigma->0) = -91.22849573 -------------------------------------------------------------------------------------------------------- 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 -79.6801 2 -79.7395 3 -79.6797 4 -79.7734 5 -93.1318 6 -93.1603 7 -93.2329 8 -93.2080 9 -39.7403 10 -39.6658 11 -39.5736 12 -39.5797 13 -39.7446 14 -39.7299 15 -40.5449 16 -39.7181 17 -39.7723 18 -40.5555 E-fermi : -5.7241 XC(G=0): -2.5812 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3511 2.00000 2 -23.8078 2.00000 3 -23.7566 2.00000 4 -23.2385 2.00000 5 -14.1914 2.00000 6 -13.1232 2.00000 7 -12.8943 2.00000 8 -10.9990 2.00000 9 -10.4204 2.00000 10 -9.6172 2.00000 11 -9.4274 2.00000 12 -9.2854 2.00000 13 -9.1990 2.00000 14 -9.0289 2.00000 15 -8.7130 2.00000 16 -8.5867 2.00000 17 -8.1416 2.00000 18 -7.6991 2.00000 19 -7.4748 2.00000 20 -7.2357 2.00000 21 -6.9616 2.00000 22 -6.8995 2.00000 23 -6.2687 2.00081 24 -6.1523 2.00987 25 -5.8851 1.98268 26 0.1887 0.00000 27 0.3237 0.00000 28 0.4898 0.00000 29 0.5553 0.00000 30 0.6765 0.00000 31 1.1736 0.00000 32 1.3659 0.00000 33 1.4871 0.00000 34 1.5844 0.00000 35 1.7765 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3515 2.00000 2 -23.8083 2.00000 3 -23.7571 2.00000 4 -23.2390 2.00000 5 -14.1916 2.00000 6 -13.1236 2.00000 7 -12.8946 2.00000 8 -10.9995 2.00000 9 -10.4191 2.00000 10 -9.6186 2.00000 11 -9.4268 2.00000 12 -9.2874 2.00000 13 -9.2003 2.00000 14 -9.0292 2.00000 15 -8.7126 2.00000 16 -8.5875 2.00000 17 -8.1418 2.00000 18 -7.7003 2.00000 19 -7.4758 2.00000 20 -7.2356 2.00000 21 -6.9626 2.00000 22 -6.9002 2.00000 23 -6.2692 2.00080 24 -6.1520 2.00993 25 -5.8902 1.99492 26 0.2707 0.00000 27 0.3316 0.00000 28 0.4645 0.00000 29 0.6727 0.00000 30 0.7407 0.00000 31 0.9834 0.00000 32 1.2560 0.00000 33 1.4794 0.00000 34 1.6153 0.00000 35 1.6943 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.315E+02 0.173E+03 0.655E+02 0.299E+02 -.182E+03 -.746E+02 0.143E+01 0.894E+01 0.923E+01 -.293E-03 -.605E-03 -.192E-03 -.187E+03 -.702E+02 0.114E+03 0.203E+03 0.774E+02 -.124E+03 -.165E+02 -.697E+01 0.100E+02 -.114E-03 -.630E-04 -.114E-03 0.958E+02 0.637E+02 -.215E+03 -.974E+02 -.711E+02 0.239E+03 0.151E+01 0.754E+01 -.241E+02 0.351E-04 0.189E-03 -.338E-03 0.125E+03 -.117E+03 0.766E+02 -.141E+03 0.114E+03 -.923E+02 0.153E+02 0.242E+01 0.159E+02 -.457E-03 0.966E-04 0.900E-05 0.102E+03 0.152E+03 -.116E+02 -.105E+03 -.155E+03 0.114E+02 0.272E+01 0.286E+01 0.166E+00 0.706E-03 -.525E-03 -.814E-03 -.166E+03 0.907E+02 0.346E+02 0.169E+03 -.932E+02 -.348E+02 -.260E+01 0.220E+01 0.280E+00 -.731E-03 -.306E-03 0.913E-04 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--------------------------------------------------- free energy TOTEN = -91.2234965090 eV energy without entropy= -91.2384941831 energy(sigma->0) = -91.22849573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.982 0.004 4.218 2 1.236 2.965 0.005 4.206 3 1.241 2.957 0.006 4.204 4 1.239 2.967 0.005 4.212 5 0.673 0.955 0.303 1.931 6 0.669 0.949 0.306 1.925 7 0.674 0.950 0.296 1.921 8 0.674 0.950 0.298 1.922 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.150 0.001 0.000 0.151 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.155 0.001 0.000 0.156 16 0.151 0.001 0.000 0.152 17 0.153 0.001 0.000 0.154 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.68 1.22 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.579 User time (sec): 159.275 System time (sec): 1.304 Elapsed time (sec): 160.895 Maximum memory used (kb): 892220. Average memory used (kb): N/A Minor page faults: 173726 Major page faults: 0 Voluntary context switches: 4310