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 07:59:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.459 0.264 0.490- 6 1.64 5 1.64 2 0.531 0.492 0.366- 6 1.64 8 1.65 3 0.313 0.356 0.700- 5 1.64 7 1.65 4 0.260 0.610 0.605- 18 0.96 7 1.66 5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.349 0.428- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.245 0.503 0.732- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.560 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.344 0.109 0.655- 5 1.49 10 0.206 0.240 0.497- 5 1.49 11 0.642 0.268 0.318- 6 1.49 12 0.683 0.377 0.536- 6 1.50 13 0.098 0.487 0.747- 7 1.49 14 0.312 0.554 0.855- 7 1.49 15 0.436 0.721 0.311- 8 1.49 16 0.672 0.681 0.262- 8 1.49 17 0.599 0.707 0.491- 8 1.50 18 0.340 0.662 0.595- 4 0.96 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) 0.458704170 0.263555780 0.490480190 0.531078880 0.491867900 0.366306120 0.312705240 0.355947470 0.700121720 0.260387920 0.609566080 0.605403970 0.326673590 0.239474960 0.584852390 0.583742200 0.348819600 0.428092800 0.244779840 0.503031350 0.731575040 0.560242610 0.653597050 0.356912040 0.344087430 0.109395690 0.655153170 0.206123860 0.239970220 0.496838820 0.642410010 0.267704170 0.317822050 0.683107940 0.377353180 0.536162100 0.097900910 0.487265710 0.747339540 0.311783100 0.553864770 0.854632400 0.435636260 0.720946200 0.310949810 0.671927190 0.680936470 0.262276070 0.598623320 0.707100220 0.491421440 0.340171810 0.662121280 0.594718290 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) 0.45870417 0.26355578 0.49048019 0.53107888 0.49186790 0.36630612 0.31270524 0.35594747 0.70012172 0.26038792 0.60956608 0.60540397 0.32667359 0.23947496 0.58485239 0.58374220 0.34881960 0.42809280 0.24477984 0.50303135 0.73157504 0.56024261 0.65359705 0.35691204 0.34408743 0.10939569 0.65515317 0.20612386 0.23997022 0.49683882 0.64241001 0.26770417 0.31782205 0.68310794 0.37735318 0.53616210 0.09790091 0.48726571 0.74733954 0.31178310 0.55386477 0.85463240 0.43563626 0.72094620 0.31094981 0.67192719 0.68093647 0.26227607 0.59862332 0.70710022 0.49142144 0.34017181 0.66212128 0.59471829 position of ions in cartesian coordinates (Angst): 4.58704170 2.63555780 4.90480190 5.31078880 4.91867900 3.66306120 3.12705240 3.55947470 7.00121720 2.60387920 6.09566080 6.05403970 3.26673590 2.39474960 5.84852390 5.83742200 3.48819600 4.28092800 2.44779840 5.03031350 7.31575040 5.60242610 6.53597050 3.56912040 3.44087430 1.09395690 6.55153170 2.06123860 2.39970220 4.96838820 6.42410010 2.67704170 3.17822050 6.83107940 3.77353180 5.36162100 0.97900910 4.87265710 7.47339540 3.11783100 5.53864770 8.54632400 4.35636260 7.20946200 3.10949810 6.71927190 6.80936470 2.62276070 5.98623320 7.07100220 4.91421440 3.40171810 6.62121280 5.94718290 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3659337E+03 (-0.1429526E+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 = 835.62686435 -Hartree energ DENC = -2630.60578010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78683906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00182406 eigenvalues EBANDS = -271.59717440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.93374284 eV energy without entropy = 365.93556690 energy(sigma->0) = 365.93435086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3656602E+03 (-0.3550776E+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 = 835.62686435 -Hartree energ DENC = -2630.60578010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78683906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00376264 eigenvalues EBANDS = -637.26291471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.27358923 eV energy without entropy = 0.26982659 energy(sigma->0) = 0.27233502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9595902E+02 (-0.9563141E+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 = 835.62686435 -Hartree energ DENC = -2630.60578010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78683906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02191180 eigenvalues EBANDS = -733.24008321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68543011 eV energy without entropy = -95.70734190 energy(sigma->0) = -95.69273404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4542851E+01 (-0.4532315E+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 = 835.62686435 -Hartree energ DENC = -2630.60578010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78683906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02697710 eigenvalues EBANDS = -737.78799963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22828123 eV energy without entropy = -100.25525833 energy(sigma->0) = -100.23727360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9027615E-01 (-0.9024755E-01) number of electron 50.0000042 magnetization augmentation part 2.6732638 magnetization Broyden mixing: rms(total) = 0.22169E+01 rms(broyden)= 0.22159E+01 rms(prec ) = 0.27294E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2630.60578010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78683906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02665457 eigenvalues EBANDS = -737.87795326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31855739 eV energy without entropy = -100.34521196 energy(sigma->0) = -100.32744224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8654660E+01 (-0.3107437E+01) number of electron 50.0000034 magnetization augmentation part 2.1089642 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2733.76618152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56862316 PAW double counting = 3096.03491430 -3034.44811663 entropy T*S EENTRO = 0.02341024 eigenvalues EBANDS = -631.33856257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66389747 eV energy without entropy = -91.68730772 energy(sigma->0) = -91.67170089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8116204E+00 (-0.1813316E+00) number of electron 50.0000033 magnetization augmentation part 2.0214389 magnetization Broyden mixing: rms(total) = 0.48436E+00 rms(broyden)= 0.48429E+00 rms(prec ) = 0.59057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2559 1.1451 1.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2759.75521935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65057416 PAW double counting = 4709.81970536 -4648.33870576 entropy T*S EENTRO = 0.02180761 eigenvalues EBANDS = -606.51245464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85227707 eV energy without entropy = -90.87408469 energy(sigma->0) = -90.85954628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3797969E+00 (-0.5527973E-01) number of electron 50.0000033 magnetization augmentation part 2.0449073 magnetization Broyden mixing: rms(total) = 0.16978E+00 rms(broyden)= 0.16977E+00 rms(prec ) = 0.23012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.1990 1.0992 1.0992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2774.46697089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.87895601 PAW double counting = 5409.64821930 -5348.16627896 entropy T*S EENTRO = 0.02159482 eigenvalues EBANDS = -592.65001603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47248021 eV energy without entropy = -90.49407503 energy(sigma->0) = -90.47967849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8536812E-01 (-0.1355824E-01) number of electron 50.0000033 magnetization augmentation part 2.0481892 magnetization Broyden mixing: rms(total) = 0.42784E-01 rms(broyden)= 0.42761E-01 rms(prec ) = 0.84187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 2.4083 1.1046 1.1046 1.5414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2790.44692922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91989077 PAW double counting = 5717.55410061 -5656.12802740 entropy T*S EENTRO = 0.02139767 eigenvalues EBANDS = -577.56956007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38711209 eV energy without entropy = -90.40850976 energy(sigma->0) = -90.39424465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4611151E-02 (-0.4892687E-02) number of electron 50.0000033 magnetization augmentation part 2.0374121 magnetization Broyden mixing: rms(total) = 0.32905E-01 rms(broyden)= 0.32891E-01 rms(prec ) = 0.54321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 2.2487 2.2487 0.9196 1.1217 1.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2799.26451835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29980369 PAW double counting = 5756.98843352 -5695.57751671 entropy T*S EENTRO = 0.02107530 eigenvalues EBANDS = -569.11179393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38250094 eV energy without entropy = -90.40357623 energy(sigma->0) = -90.38952604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3718868E-02 (-0.7694793E-03) number of electron 50.0000033 magnetization augmentation part 2.0405330 magnetization Broyden mixing: rms(total) = 0.11868E-01 rms(broyden)= 0.11865E-01 rms(prec ) = 0.30999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 2.6534 2.0528 1.0721 1.0721 1.2008 1.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2799.66635396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22126446 PAW double counting = 5700.40233274 -5638.95708045 entropy T*S EENTRO = 0.02103474 eigenvalues EBANDS = -568.66943287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38621981 eV energy without entropy = -90.40725454 energy(sigma->0) = -90.39323139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3094190E-02 (-0.6674576E-03) number of electron 50.0000033 magnetization augmentation part 2.0443691 magnetization Broyden mixing: rms(total) = 0.13544E-01 rms(broyden)= 0.13535E-01 rms(prec ) = 0.23850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.6374 2.6374 0.9802 1.1455 1.1455 1.0256 1.0256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2802.09327183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29515190 PAW double counting = 5700.66182497 -5639.20488240 entropy T*S EENTRO = 0.02078593 eigenvalues EBANDS = -566.33093810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38931400 eV energy without entropy = -90.41009993 energy(sigma->0) = -90.39624264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2594649E-02 (-0.1916499E-03) number of electron 50.0000033 magnetization augmentation part 2.0422624 magnetization Broyden mixing: rms(total) = 0.81630E-02 rms(broyden)= 0.81608E-02 rms(prec ) = 0.15060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6344 3.3106 2.5306 2.0302 0.9322 1.0808 1.0808 1.0548 1.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2803.13096302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29361220 PAW double counting = 5685.37269970 -5623.91384881 entropy T*S EENTRO = 0.02076125 eigenvalues EBANDS = -565.29618551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39190865 eV energy without entropy = -90.41266989 energy(sigma->0) = -90.39882906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3086382E-02 (-0.1339437E-03) number of electron 50.0000033 magnetization augmentation part 2.0409063 magnetization Broyden mixing: rms(total) = 0.70557E-02 rms(broyden)= 0.70533E-02 rms(prec ) = 0.10304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6929 4.2239 2.4453 2.4453 1.1580 1.1580 1.0641 0.8855 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2804.62532214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33601551 PAW double counting = 5696.80934896 -5635.35066643 entropy T*S EENTRO = 0.02064607 eigenvalues EBANDS = -563.84703254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39499503 eV energy without entropy = -90.41564110 energy(sigma->0) = -90.40187705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1788913E-02 (-0.3124504E-04) number of electron 50.0000033 magnetization augmentation part 2.0401547 magnetization Broyden mixing: rms(total) = 0.53994E-02 rms(broyden)= 0.53987E-02 rms(prec ) = 0.76691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7773 5.1065 2.6580 2.4012 1.4538 1.0527 1.0527 1.0787 1.0787 0.9453 0.9453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2805.12151652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34803415 PAW double counting = 5698.74421961 -5637.28749226 entropy T*S EENTRO = 0.02058028 eigenvalues EBANDS = -563.36262474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39678394 eV energy without entropy = -90.41736422 energy(sigma->0) = -90.40364403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1417473E-02 (-0.1051830E-03) number of electron 50.0000033 magnetization augmentation part 2.0425529 magnetization Broyden mixing: rms(total) = 0.39489E-02 rms(broyden)= 0.39431E-02 rms(prec ) = 0.54046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8249 5.8807 2.7836 2.5386 1.7693 1.0170 1.0170 1.1277 1.1277 0.9636 0.9636 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2804.96378817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32744007 PAW double counting = 5691.14340574 -5629.68180367 entropy T*S EENTRO = 0.02058412 eigenvalues EBANDS = -563.50605505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39820141 eV energy without entropy = -90.41878553 energy(sigma->0) = -90.40506279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6075744E-03 (-0.1292347E-04) number of electron 50.0000033 magnetization augmentation part 2.0422731 magnetization Broyden mixing: rms(total) = 0.28541E-02 rms(broyden)= 0.28539E-02 rms(prec ) = 0.35931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8122 6.1328 2.8773 2.2301 2.2301 1.0461 1.0461 1.1682 1.1682 0.9923 0.9923 0.9468 0.9164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2805.04679307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32897641 PAW double counting = 5693.44663110 -5631.98653650 entropy T*S EENTRO = 0.02060129 eigenvalues EBANDS = -563.42370375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39880899 eV energy without entropy = -90.41941028 energy(sigma->0) = -90.40567608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3234029E-03 (-0.1095049E-04) number of electron 50.0000033 magnetization augmentation part 2.0419614 magnetization Broyden mixing: rms(total) = 0.81580E-03 rms(broyden)= 0.81351E-03 rms(prec ) = 0.12155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 7.0885 3.5243 2.5092 2.2576 1.5588 1.0624 1.0624 1.1616 1.1616 1.0054 1.0054 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2805.01010818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32588461 PAW double counting = 5694.67772707 -5633.21743295 entropy T*S EENTRO = 0.02058293 eigenvalues EBANDS = -563.45780141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39913239 eV energy without entropy = -90.41971532 energy(sigma->0) = -90.40599337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1825944E-03 (-0.3498729E-05) number of electron 50.0000033 magnetization augmentation part 2.0415807 magnetization Broyden mixing: rms(total) = 0.74572E-03 rms(broyden)= 0.74491E-03 rms(prec ) = 0.96615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9093 7.2551 3.8938 2.6006 2.2094 1.6568 1.0596 1.0596 1.0878 1.0878 1.0935 1.0935 0.9605 0.8693 0.8026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2805.05260903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32872134 PAW double counting = 5697.12826137 -5635.66865870 entropy T*S EENTRO = 0.02056826 eigenvalues EBANDS = -563.41761377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39931499 eV energy without entropy = -90.41988325 energy(sigma->0) = -90.40617107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3221111E-04 (-0.2967187E-06) number of electron 50.0000033 magnetization augmentation part 2.0415870 magnetization Broyden mixing: rms(total) = 0.61124E-03 rms(broyden)= 0.61120E-03 rms(prec ) = 0.77842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9642 7.4498 4.1150 2.5337 2.5337 1.8893 1.5413 1.0763 1.0763 1.1966 1.1966 1.0912 1.0912 0.9459 0.8627 0.8627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2805.04145913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32808947 PAW double counting = 5696.60506951 -5635.14529789 entropy T*S EENTRO = 0.02058034 eigenvalues EBANDS = -563.42834504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39934720 eV energy without entropy = -90.41992754 energy(sigma->0) = -90.40620731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.5532630E-04 (-0.1550829E-05) number of electron 50.0000033 magnetization augmentation part 2.0417057 magnetization Broyden mixing: rms(total) = 0.36670E-03 rms(broyden)= 0.36630E-03 rms(prec ) = 0.46959E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9499 7.6151 4.3956 2.8260 2.8260 2.0669 1.6080 1.0692 1.0692 1.0520 1.0520 1.0898 1.0898 0.9114 0.8574 0.8347 0.8347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2805.01359002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32698648 PAW double counting = 5695.03604798 -5633.57592990 entropy T*S EENTRO = 0.02059388 eigenvalues EBANDS = -563.45552648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39940252 eV energy without entropy = -90.41999640 energy(sigma->0) = -90.40626715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4212975E-05 (-0.3679694E-06) number of electron 50.0000033 magnetization augmentation part 2.0417057 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.62686435 -Hartree energ DENC = -2805.01603678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32715850 PAW double counting = 5695.09830925 -5633.63820680 entropy T*S EENTRO = 0.02058282 eigenvalues EBANDS = -563.45322928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39940674 eV energy without entropy = -90.41998956 energy(sigma->0) = -90.40626768 -------------------------------------------------------------------------------------------------------- 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 -79.7192 2 -79.7107 3 -79.6165 4 -79.6329 5 -93.1206 6 -93.1543 7 -92.9721 8 -92.8442 9 -39.6613 10 -39.6327 11 -39.6518 12 -39.6461 13 -39.5611 14 -39.6115 15 -39.8238 16 -39.8025 17 -39.8370 18 -44.0831 E-fermi : -5.8166 XC(G=0): -2.6757 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2027 2.00000 2 -24.0168 2.00000 3 -23.6756 2.00000 4 -23.3467 2.00000 5 -14.1120 2.00000 6 -13.3607 2.00000 7 -12.6672 2.00000 8 -11.6336 2.00000 9 -10.5654 2.00000 10 -9.7181 2.00000 11 -9.4635 2.00000 12 -9.2540 2.00000 13 -9.0174 2.00000 14 -8.6243 2.00000 15 -8.4455 2.00000 16 -8.1980 2.00000 17 -7.9504 2.00000 18 -7.6576 2.00000 19 -7.1496 2.00000 20 -6.8197 2.00000 21 -6.7207 2.00000 22 -6.5454 2.00000 23 -6.4377 2.00010 24 -6.1608 2.03529 25 -5.9692 1.96008 26 -0.1013 0.00000 27 0.0873 0.00000 28 0.5226 0.00000 29 0.5967 0.00000 30 0.7033 0.00000 31 1.1039 0.00000 32 1.3984 0.00000 33 1.4781 0.00000 34 1.5478 0.00000 35 1.7080 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2032 2.00000 2 -24.0173 2.00000 3 -23.6761 2.00000 4 -23.3471 2.00000 5 -14.1123 2.00000 6 -13.3610 2.00000 7 -12.6677 2.00000 8 -11.6340 2.00000 9 -10.5651 2.00000 10 -9.7178 2.00000 11 -9.4661 2.00000 12 -9.2542 2.00000 13 -9.0170 2.00000 14 -8.6249 2.00000 15 -8.4458 2.00000 16 -8.1973 2.00000 17 -7.9512 2.00000 18 -7.6585 2.00000 19 -7.1522 2.00000 20 -6.8212 2.00000 21 -6.7213 2.00000 22 -6.5460 2.00000 23 -6.4405 2.00009 24 -6.1541 2.03821 25 -5.9759 1.97825 26 -0.0621 0.00000 27 0.1632 0.00000 28 0.5481 0.00000 29 0.6267 0.00000 30 0.7520 0.00000 31 0.8697 0.00000 32 1.2463 0.00000 33 1.4237 0.00000 34 1.6222 0.00000 35 1.7141 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.374E+02 0.155E+03 0.526E+02 0.385E+02 -.167E+03 -.589E+02 -.109E+01 0.124E+02 0.627E+01 0.447E-04 -.195E-03 0.774E-03 -.122E+02 -.412E+02 0.124E+03 -.392E+01 0.369E+02 -.135E+03 0.161E+02 0.421E+01 0.105E+02 0.866E-03 0.297E-03 0.218E-03 0.166E+02 0.712E+02 -.163E+03 -.625E+01 -.767E+02 0.179E+03 -.103E+02 0.551E+01 -.167E+02 0.647E-04 -.761E-03 0.507E-03 0.107E+03 -.146E+03 0.505E+02 -.139E+03 0.144E+03 -.703E+02 0.317E+02 0.125E+01 0.200E+02 -.727E-03 0.873E-03 -.268E-03 0.929E+02 0.145E+03 -.114E-01 -.956E+02 -.148E+03 -.153E+00 0.273E+01 0.250E+01 0.156E+00 -.136E-02 -.193E-03 0.163E-02 -.155E+03 0.631E+02 0.312E+02 0.159E+03 -.639E+02 -.312E+02 -.391E+01 0.799E+00 -.593E-01 0.178E-02 -.227E-03 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--------------------------------------------------- free energy TOTEN = -90.3994067360 eV energy without entropy= -90.4199895588 energy(sigma->0) = -90.40626768 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.982 0.004 4.219 2 1.235 2.972 0.005 4.212 3 1.238 2.968 0.005 4.211 4 1.244 2.950 0.010 4.204 5 0.670 0.954 0.306 1.930 6 0.669 0.955 0.308 1.931 7 0.674 0.957 0.296 1.927 8 0.687 0.982 0.205 1.873 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.547 User time (sec): 158.759 System time (sec): 0.788 Elapsed time (sec): 159.678 Maximum memory used (kb): 892260. Average memory used (kb): N/A Minor page faults: 169701 Major page faults: 0 Voluntary context switches: 2835