vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:38:14 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 0.263 0.493- 5 1.64 6 1.64 2 0.531 0.494 0.371- 6 1.64 8 1.66 3 0.307 0.350 0.699- 5 1.64 7 1.64 4 0.322 0.611 0.623- 18 0.98 7 1.66 5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.260 0.504 0.734- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.560 0.657 0.363- 15 1.49 17 1.49 16 1.49 2 1.66 9 0.339 0.105 0.649- 5 1.48 10 0.206 0.240 0.492- 5 1.49 11 0.641 0.270 0.319- 6 1.49 12 0.684 0.375 0.539- 6 1.50 13 0.112 0.514 0.732- 7 1.49 14 0.318 0.537 0.866- 7 1.48 15 0.434 0.725 0.326- 8 1.49 16 0.662 0.682 0.256- 8 1.49 17 0.610 0.708 0.494- 8 1.49 18 0.259 0.651 0.561- 4 0.98 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) 0.458542630 0.263291230 0.492769990 0.530616390 0.493665040 0.371008950 0.307039980 0.350366850 0.699462230 0.322161610 0.611139940 0.623471340 0.324087680 0.236821210 0.582465370 0.582832210 0.350276040 0.431041500 0.260311840 0.503792100 0.733698120 0.560359480 0.656520200 0.363121980 0.339208230 0.105318140 0.648889110 0.206433510 0.239628760 0.491608070 0.640628360 0.269799440 0.319291080 0.683803260 0.375423940 0.539147760 0.111661580 0.513680490 0.731660820 0.317990080 0.536576060 0.865892120 0.433820130 0.725482500 0.325879350 0.662008230 0.681722060 0.256484630 0.609855770 0.708103740 0.494220320 0.258725230 0.650910330 0.560945010 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) 0.45854263 0.26329123 0.49276999 0.53061639 0.49366504 0.37100895 0.30703998 0.35036685 0.69946223 0.32216161 0.61113994 0.62347134 0.32408768 0.23682121 0.58246537 0.58283221 0.35027604 0.43104150 0.26031184 0.50379210 0.73369812 0.56035948 0.65652020 0.36312198 0.33920823 0.10531814 0.64888911 0.20643351 0.23962876 0.49160807 0.64062836 0.26979944 0.31929108 0.68380326 0.37542394 0.53914776 0.11166158 0.51368049 0.73166082 0.31799008 0.53657606 0.86589212 0.43382013 0.72548250 0.32587935 0.66200823 0.68172206 0.25648463 0.60985577 0.70810374 0.49422032 0.25872523 0.65091033 0.56094501 position of ions in cartesian coordinates (Angst): 4.58542630 2.63291230 4.92769990 5.30616390 4.93665040 3.71008950 3.07039980 3.50366850 6.99462230 3.22161610 6.11139940 6.23471340 3.24087680 2.36821210 5.82465370 5.82832210 3.50276040 4.31041500 2.60311840 5.03792100 7.33698120 5.60359480 6.56520200 3.63121980 3.39208230 1.05318140 6.48889110 2.06433510 2.39628760 4.91608070 6.40628360 2.69799440 3.19291080 6.83803260 3.75423940 5.39147760 1.11661580 5.13680490 7.31660820 3.17990080 5.36576060 8.65892120 4.33820130 7.25482500 3.25879350 6.62008230 6.81722060 2.56484630 6.09855770 7.08103740 4.94220320 2.58725230 6.50910330 5.60945010 -------------------------------------------------------------------------------------------------------- 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 1344 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 : 632 total energy-change (2. order) : 0.3638512E+03 (-0.1432259E+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 = 870.36508346 -Hartree energ DENC = -2665.26760766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79336335 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00047864 eigenvalues EBANDS = -273.76400887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.85116962 eV energy without entropy = 363.85164827 energy(sigma->0) = 363.85132917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3638711E+03 (-0.3538176E+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 = 870.36508346 -Hartree energ DENC = -2665.26760766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79336335 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00223163 eigenvalues EBANDS = -637.63781633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.01992756 eV energy without entropy = -0.02215919 energy(sigma->0) = -0.02067144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9606778E+02 (-0.9576018E+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 = 870.36508346 -Hartree energ DENC = -2665.26760766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79336335 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02222446 eigenvalues EBANDS = -733.72558515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.08770355 eV energy without entropy = -96.10992801 energy(sigma->0) = -96.09511170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4180341E+01 (-0.4168872E+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 = 870.36508346 -Hartree energ DENC = -2665.26760766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79336335 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02588272 eigenvalues EBANDS = -737.90958453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26804467 eV energy without entropy = -100.29392739 energy(sigma->0) = -100.27667224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8235885E-01 (-0.8232183E-01) number of electron 50.0000109 magnetization augmentation part 2.6705137 magnetization Broyden mixing: rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01 rms(prec ) = 0.27338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2665.26760766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79336335 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02553117 eigenvalues EBANDS = -737.99159184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35040352 eV energy without entropy = -100.37593470 energy(sigma->0) = -100.35891391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8625013E+01 (-0.3101394E+01) number of electron 50.0000095 magnetization augmentation part 2.1089019 magnetization Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2768.75252398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54487489 PAW double counting = 3104.42981781 -3042.84223264 entropy T*S EENTRO = 0.02821351 eigenvalues EBANDS = -631.13377489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72539066 eV energy without entropy = -91.75360417 energy(sigma->0) = -91.73479516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8399050E+00 (-0.1828729E+00) number of electron 50.0000094 magnetization augmentation part 2.0216692 magnetization Broyden mixing: rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00 rms(prec ) = 0.59282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 1.1383 1.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2795.52801347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65044990 PAW double counting = 4729.87298297 -4668.39586219 entropy T*S EENTRO = 0.02793898 eigenvalues EBANDS = -605.51321650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88548566 eV energy without entropy = -90.91342464 energy(sigma->0) = -90.89479866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3967489E+00 (-0.5652131E-01) number of electron 50.0000095 magnetization augmentation part 2.0443508 magnetization Broyden mixing: rms(total) = 0.16894E+00 rms(broyden)= 0.16892E+00 rms(prec ) = 0.23391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 2.1817 1.1033 1.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2810.95460498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89875241 PAW double counting = 5444.65599831 -5383.18166137 entropy T*S EENTRO = 0.02533404 eigenvalues EBANDS = -590.93278986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48873680 eV energy without entropy = -90.51407084 energy(sigma->0) = -90.49718148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9643104E-01 (-0.1292599E-01) number of electron 50.0000095 magnetization augmentation part 2.0477339 magnetization Broyden mixing: rms(total) = 0.44451E-01 rms(broyden)= 0.44429E-01 rms(prec ) = 0.91474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 2.3782 1.1116 1.1116 1.4119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2827.11699860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92238545 PAW double counting = 5740.89132947 -5679.47136885 entropy T*S EENTRO = 0.02298917 eigenvalues EBANDS = -575.64087704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39230576 eV energy without entropy = -90.41529493 energy(sigma->0) = -90.39996882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8062627E-02 (-0.5206305E-02) number of electron 50.0000094 magnetization augmentation part 2.0377205 magnetization Broyden mixing: rms(total) = 0.35206E-01 rms(broyden)= 0.35191E-01 rms(prec ) = 0.62076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.0872 2.0872 0.9397 1.1380 1.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2835.39788649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27703594 PAW double counting = 5780.00555220 -5718.59967959 entropy T*S EENTRO = 0.02095079 eigenvalues EBANDS = -567.69045062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38424314 eV energy without entropy = -90.40519392 energy(sigma->0) = -90.39122673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4054951E-02 (-0.1228931E-02) number of electron 50.0000095 magnetization augmentation part 2.0431134 magnetization Broyden mixing: rms(total) = 0.13292E-01 rms(broyden)= 0.13282E-01 rms(prec ) = 0.36877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 2.6038 2.1176 1.0553 1.0553 1.1190 1.1190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2836.41991326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21207878 PAW double counting = 5722.28654092 -5660.84382450 entropy T*S EENTRO = 0.02119331 eigenvalues EBANDS = -566.64460799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38829809 eV energy without entropy = -90.40949139 energy(sigma->0) = -90.39536252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2210823E-02 (-0.5747481E-03) number of electron 50.0000095 magnetization augmentation part 2.0427019 magnetization Broyden mixing: rms(total) = 0.13071E-01 rms(broyden)= 0.13068E-01 rms(prec ) = 0.25685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 2.6932 2.6932 0.9347 1.1694 1.1694 1.0613 1.0613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2839.94132397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33326664 PAW double counting = 5731.43960352 -5669.99249562 entropy T*S EENTRO = 0.02018982 eigenvalues EBANDS = -563.24998395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39050891 eV energy without entropy = -90.41069873 energy(sigma->0) = -90.39723885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 810 total energy-change (2. order) :-0.3661574E-02 (-0.3355943E-03) number of electron 50.0000095 magnetization augmentation part 2.0413140 magnetization Broyden mixing: rms(total) = 0.83155E-02 rms(broyden)= 0.83092E-02 rms(prec ) = 0.15857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 3.1170 2.4236 1.8363 0.9395 1.1225 1.1225 1.0336 1.0336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2841.35678671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33830032 PAW double counting = 5717.08259486 -5655.62836175 entropy T*S EENTRO = 0.01867780 eigenvalues EBANDS = -561.84882966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39417048 eV energy without entropy = -90.41284828 energy(sigma->0) = -90.40039642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3654492E-02 (-0.1517060E-03) number of electron 50.0000095 magnetization augmentation part 2.0405724 magnetization Broyden mixing: rms(total) = 0.69753E-02 rms(broyden)= 0.69726E-02 rms(prec ) = 0.10944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6765 4.1320 2.4717 2.2593 1.1686 1.1686 1.0053 0.9173 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.51908816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36789106 PAW double counting = 5725.91412763 -5664.45677332 entropy T*S EENTRO = 0.01781729 eigenvalues EBANDS = -560.72203413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39782497 eV energy without entropy = -90.41564226 energy(sigma->0) = -90.40376407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1738223E-02 (-0.2740574E-04) number of electron 50.0000095 magnetization augmentation part 2.0407525 magnetization Broyden mixing: rms(total) = 0.38378E-02 rms(broyden)= 0.38373E-02 rms(prec ) = 0.67195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8312 5.3419 2.7759 2.3900 1.0715 1.0715 0.9305 1.2355 1.2355 1.1301 1.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.90659888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36918937 PAW double counting = 5721.43860498 -5659.98127184 entropy T*S EENTRO = 0.01762252 eigenvalues EBANDS = -560.33734401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39956320 eV energy without entropy = -90.41718572 energy(sigma->0) = -90.40543737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2232782E-02 (-0.7111096E-04) number of electron 50.0000095 magnetization augmentation part 2.0413359 magnetization Broyden mixing: rms(total) = 0.33114E-02 rms(broyden)= 0.33082E-02 rms(prec ) = 0.47510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7883 5.8311 2.7926 2.3968 1.0696 1.0696 1.3447 1.1774 1.1774 1.0951 0.9439 0.7737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.95956157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35913972 PAW double counting = 5720.90274583 -5659.44522770 entropy T*S EENTRO = 0.01761124 eigenvalues EBANDS = -560.27673815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40179598 eV energy without entropy = -90.41940722 energy(sigma->0) = -90.40766639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4067715E-03 (-0.5976927E-05) number of electron 50.0000095 magnetization augmentation part 2.0413694 magnetization Broyden mixing: rms(total) = 0.24809E-02 rms(broyden)= 0.24807E-02 rms(prec ) = 0.35841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7545 5.9954 2.7993 2.4472 1.1723 1.1723 1.1793 1.1793 1.2291 1.2291 0.9609 0.8451 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.96484178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35809160 PAW double counting = 5720.84985319 -5659.39240201 entropy T*S EENTRO = 0.01743616 eigenvalues EBANDS = -560.27057456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40220275 eV energy without entropy = -90.41963891 energy(sigma->0) = -90.40801480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.5877248E-03 (-0.3064201E-04) number of electron 50.0000095 magnetization augmentation part 2.0409819 magnetization Broyden mixing: rms(total) = 0.19822E-02 rms(broyden)= 0.19792E-02 rms(prec ) = 0.27636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8371 6.6614 3.2493 2.4686 2.1876 1.1157 1.1157 1.1426 1.1426 1.0126 1.0126 0.9218 0.9258 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.97559088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35725971 PAW double counting = 5722.11152996 -5660.65436515 entropy T*S EENTRO = 0.01712222 eigenvalues EBANDS = -560.25898099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40279048 eV energy without entropy = -90.41991270 energy(sigma->0) = -90.40849788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2506252E-03 (-0.6217553E-05) number of electron 50.0000095 magnetization augmentation part 2.0411340 magnetization Broyden mixing: rms(total) = 0.89456E-03 rms(broyden)= 0.89437E-03 rms(prec ) = 0.12838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8925 7.3809 3.8506 2.5991 2.2747 1.0547 1.0547 1.3459 1.1284 1.1284 0.9757 0.9757 0.9601 0.9114 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.93019102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35367714 PAW double counting = 5721.38414031 -5659.92684671 entropy T*S EENTRO = 0.01716460 eigenvalues EBANDS = -560.30122007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40304110 eV energy without entropy = -90.42020571 energy(sigma->0) = -90.40876264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.1062274E-03 (-0.2055565E-05) number of electron 50.0000095 magnetization augmentation part 2.0411384 magnetization Broyden mixing: rms(total) = 0.40421E-03 rms(broyden)= 0.40383E-03 rms(prec ) = 0.67944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9189 7.5971 4.2825 2.6564 2.3156 1.7146 1.0757 1.0757 0.9475 0.9475 1.1647 1.1647 1.0699 0.8944 0.9389 0.9389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.93228363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35390084 PAW double counting = 5721.82151320 -5660.36423972 entropy T*S EENTRO = 0.01713357 eigenvalues EBANDS = -560.29940624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40314733 eV energy without entropy = -90.42028090 energy(sigma->0) = -90.40885852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.7324700E-04 (-0.1459548E-05) number of electron 50.0000095 magnetization augmentation part 2.0411537 magnetization Broyden mixing: rms(total) = 0.32134E-03 rms(broyden)= 0.32095E-03 rms(prec ) = 0.48494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9829 7.9705 4.7961 2.7407 2.5821 2.1562 1.0652 1.0652 1.3958 0.9821 0.9821 1.1258 1.1258 0.9753 0.9753 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.92247567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35378471 PAW double counting = 5721.58347501 -5660.12618595 entropy T*S EENTRO = 0.01712044 eigenvalues EBANDS = -560.30917377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40322058 eV energy without entropy = -90.42034101 energy(sigma->0) = -90.40892739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.2810840E-04 (-0.5405425E-06) number of electron 50.0000095 magnetization augmentation part 2.0411800 magnetization Broyden mixing: rms(total) = 0.30953E-03 rms(broyden)= 0.30942E-03 rms(prec ) = 0.43033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9707 8.0810 4.9885 2.8924 2.3805 2.3805 1.0893 1.0893 1.5164 0.9741 0.9741 1.1574 1.1574 1.1445 0.9242 0.9242 0.9638 0.8638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.91128063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35342767 PAW double counting = 5721.31994950 -5659.86260042 entropy T*S EENTRO = 0.01707477 eigenvalues EBANDS = -560.32005423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40324868 eV energy without entropy = -90.42032345 energy(sigma->0) = -90.40894027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6472455E-05 (-0.4264401E-06) number of electron 50.0000095 magnetization augmentation part 2.0411800 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.36508346 -Hartree energ DENC = -2842.91221233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35355061 PAW double counting = 5721.38806464 -5659.93073612 entropy T*S EENTRO = 0.01702928 eigenvalues EBANDS = -560.31918589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40325516 eV energy without entropy = -90.42028444 energy(sigma->0) = -90.40893158 -------------------------------------------------------------------------------------------------------- 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 -79.6221 2 -79.5485 3 -79.6353 4 -79.6793 5 -93.0515 6 -93.0453 7 -92.9859 8 -92.6770 9 -39.6123 10 -39.6021 11 -39.5250 12 -39.5381 13 -39.6700 14 -39.6157 15 -39.6904 16 -39.5808 17 -39.5970 18 -43.9778 E-fermi : -5.7224 XC(G=0): -2.6633 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2195 2.00000 2 -23.9326 2.00000 3 -23.6062 2.00000 4 -23.2782 2.00000 5 -14.0539 2.00000 6 -13.2975 2.00000 7 -12.4906 2.00000 8 -11.5161 2.00000 9 -10.4393 2.00000 10 -9.9075 2.00000 11 -9.3855 2.00000 12 -9.1698 2.00000 13 -8.9976 2.00000 14 -8.7351 2.00000 15 -8.2063 2.00000 16 -8.0549 2.00000 17 -7.8183 2.00000 18 -7.5686 2.00000 19 -7.2344 2.00000 20 -6.8581 2.00000 21 -6.6686 2.00000 22 -6.3828 2.00003 23 -6.3327 2.00014 24 -6.1114 2.01902 25 -5.8815 1.97785 26 -0.1059 0.00000 27 0.1939 0.00000 28 0.5921 0.00000 29 0.6560 0.00000 30 0.7133 0.00000 31 1.1312 0.00000 32 1.4644 0.00000 33 1.5301 0.00000 34 1.6545 0.00000 35 1.6676 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2200 2.00000 2 -23.9332 2.00000 3 -23.6067 2.00000 4 -23.2787 2.00000 5 -14.0542 2.00000 6 -13.2979 2.00000 7 -12.4911 2.00000 8 -11.5166 2.00000 9 -10.4380 2.00000 10 -9.9088 2.00000 11 -9.3874 2.00000 12 -9.1696 2.00000 13 -8.9968 2.00000 14 -8.7361 2.00000 15 -8.2070 2.00000 16 -8.0552 2.00000 17 -7.8190 2.00000 18 -7.5686 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-.247E+02 0.130E+02 -.328E+01 -.579E-02 0.296E-02 0.510E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.58543 2.63291 4.92770 0.047021 0.039475 -0.054004 5.30616 4.93665 3.71009 0.043729 0.098082 -0.000908 3.07040 3.50367 6.99462 -0.020110 -0.034278 0.045177 3.22162 6.11140 6.23471 -0.196400 0.171283 -0.180073 3.24088 2.36821 5.82465 0.113978 0.006625 -0.092978 5.82832 3.50276 4.31041 0.080550 -0.066998 0.029776 2.60312 5.03792 7.33698 0.006263 0.085067 -0.003510 5.60359 6.56520 3.63122 -0.000238 -0.192253 0.016382 3.39208 1.05318 6.48889 -0.008308 -0.059186 0.046165 2.06434 2.39629 4.91608 -0.065576 0.010378 -0.031997 6.40628 2.69799 3.19291 -0.035630 0.065537 0.088705 6.83803 3.75424 5.39148 -0.094747 -0.017773 -0.094579 1.11662 5.13680 7.31661 -0.061725 -0.033820 0.016035 3.17990 5.36576 8.65892 0.025164 0.015958 0.071262 4.33820 7.25482 3.25879 -0.057033 0.007741 0.013018 6.62008 6.81722 2.56485 0.000508 0.028751 0.035006 6.09856 7.08104 4.94220 0.020202 -0.008249 -0.044750 2.58725 6.50910 5.60945 0.202352 -0.116339 0.141272 ----------------------------------------------------------------------------------- total drift: 0.011578 -0.020218 -0.007622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4032551560 eV energy without entropy= -90.4202844378 energy(sigma->0) = -90.40893158 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.984 0.004 4.220 2 1.235 2.969 0.005 4.209 3 1.237 2.977 0.005 4.218 4 1.245 2.941 0.010 4.197 5 0.671 0.961 0.311 1.943 6 0.668 0.953 0.309 1.931 7 0.675 0.965 0.301 1.942 8 0.687 0.973 0.199 1.860 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 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 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): 162.158 User time (sec): 160.831 System time (sec): 1.328 Elapsed time (sec): 162.511 Maximum memory used (kb): 891660. Average memory used (kb): N/A Minor page faults: 160540 Major page faults: 0 Voluntary context switches: 5455