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 05:55:05 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.227 0.493- 6 1.64 5 1.64 2 0.591 0.457 0.414- 8 1.64 6 1.64 3 0.314 0.348 0.678- 5 1.65 7 1.65 4 0.376 0.568 0.537- 7 1.64 8 1.65 5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.298 0.450- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.513 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.331 0.096 0.660- 5 1.49 10 0.218 0.220 0.478- 5 1.49 11 0.664 0.231 0.328- 6 1.49 12 0.709 0.289 0.564- 6 1.49 13 0.157 0.551 0.661- 7 1.49 14 0.365 0.568 0.794- 7 1.49 15 0.313 0.902 0.471- 18 0.75 16 0.471 0.658 0.320- 8 1.49 17 0.603 0.686 0.528- 8 1.49 18 0.271 0.841 0.457- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471397220 0.226951550 0.493169830 0.590914420 0.457391130 0.414448680 0.313525060 0.348293710 0.677937700 0.376036900 0.568428110 0.537202340 0.330031360 0.219605970 0.576619250 0.612792460 0.298438630 0.450340020 0.300289080 0.512596150 0.671375900 0.512736200 0.597294280 0.449242770 0.331192010 0.096496360 0.660204880 0.218445400 0.219862650 0.477603920 0.663699080 0.231208930 0.327961000 0.708687870 0.288932090 0.563972420 0.156904260 0.551304260 0.661038510 0.364548120 0.568189600 0.793636800 0.313098210 0.902014610 0.471043530 0.471180490 0.658425900 0.320083940 0.603436140 0.685825090 0.528322550 0.271171980 0.841258850 0.456853710 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) 0.47139722 0.22695155 0.49316983 0.59091442 0.45739113 0.41444868 0.31352506 0.34829371 0.67793770 0.37603690 0.56842811 0.53720234 0.33003136 0.21960597 0.57661925 0.61279246 0.29843863 0.45034002 0.30028908 0.51259615 0.67137590 0.51273620 0.59729428 0.44924277 0.33119201 0.09649636 0.66020488 0.21844540 0.21986265 0.47760392 0.66369908 0.23120893 0.32796100 0.70868787 0.28893209 0.56397242 0.15690426 0.55130426 0.66103851 0.36454812 0.56818960 0.79363680 0.31309821 0.90201461 0.47104353 0.47118049 0.65842590 0.32008394 0.60343614 0.68582509 0.52832255 0.27117198 0.84125885 0.45685371 position of ions in cartesian coordinates (Angst): 4.71397220 2.26951550 4.93169830 5.90914420 4.57391130 4.14448680 3.13525060 3.48293710 6.77937700 3.76036900 5.68428110 5.37202340 3.30031360 2.19605970 5.76619250 6.12792460 2.98438630 4.50340020 3.00289080 5.12596150 6.71375900 5.12736200 5.97294280 4.49242770 3.31192010 0.96496360 6.60204880 2.18445400 2.19862650 4.77603920 6.63699080 2.31208930 3.27961000 7.08687870 2.88932090 5.63972420 1.56904260 5.51304260 6.61038510 3.64548120 5.68189600 7.93636800 3.13098210 9.02014610 4.71043530 4.71180490 6.58425900 3.20083940 6.03436140 6.85825090 5.28322550 2.71171980 8.41258850 4.56853710 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1342 Maximum index for augmentation-charges 4054 (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) : 0.3735643E+03 (-0.1427840E+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 = 1068.89861491 -Hartree energ DENC = -2860.73294798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03244248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00871151 eigenvalues EBANDS = -267.36735089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.56428802 eV energy without entropy = 373.55557651 energy(sigma->0) = 373.56138418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3700385E+03 (-0.3576470E+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 = 1068.89861491 -Hartree energ DENC = -2860.73294798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03244248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00202374 eigenvalues EBANDS = -637.39913066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.52582047 eV energy without entropy = 3.52379674 energy(sigma->0) = 3.52514589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1002243E+03 (-0.9991726E+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 = 1068.89861491 -Hartree energ DENC = -2860.73294798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03244248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01501171 eigenvalues EBANDS = -737.63642940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69849029 eV energy without entropy = -96.71350200 energy(sigma->0) = -96.70349419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4542992E+01 (-0.4530253E+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 = 1068.89861491 -Hartree energ DENC = -2860.73294798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03244248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01767677 eigenvalues EBANDS = -742.18208613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24148197 eV energy without entropy = -101.25915873 energy(sigma->0) = -101.24737422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8847599E-01 (-0.8842222E-01) number of electron 49.9999989 magnetization augmentation part 2.7037496 magnetization Broyden mixing: rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01 rms(prec ) = 0.27717E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -2860.73294798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03244248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01734349 eigenvalues EBANDS = -742.27022885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32995796 eV energy without entropy = -101.34730145 energy(sigma->0) = -101.33573912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8681849E+01 (-0.3105615E+01) number of electron 49.9999995 magnetization augmentation part 2.1347855 magnetization Broyden mixing: rms(total) = 0.11862E+01 rms(broyden)= 0.11859E+01 rms(prec ) = 0.13183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -2962.83532459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87365097 PAW double counting = 3152.24404265 -3090.63742939 entropy T*S EENTRO = 0.02031055 eigenvalues EBANDS = -636.84712491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64810862 eV energy without entropy = -92.66841917 energy(sigma->0) = -92.65487881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8585426E+00 (-0.1738773E+00) number of electron 49.9999996 magnetization augmentation part 2.0485501 magnetization Broyden mixing: rms(total) = 0.47896E+00 rms(broyden)= 0.47889E+00 rms(prec ) = 0.58240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.1175 1.4344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -2989.24042875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05128226 PAW double counting = 4858.30905448 -4796.82800110 entropy T*S EENTRO = 0.01725816 eigenvalues EBANDS = -611.63249720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78956605 eV energy without entropy = -91.80682421 energy(sigma->0) = -91.79531877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3739605E+00 (-0.5372592E-01) number of electron 49.9999995 magnetization augmentation part 2.0671635 magnetization Broyden mixing: rms(total) = 0.16250E+00 rms(broyden)= 0.16249E+00 rms(prec ) = 0.22117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1943 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3004.75735431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34921848 PAW double counting = 5621.56413025 -5560.09423462 entropy T*S EENTRO = 0.01502233 eigenvalues EBANDS = -597.02615376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41560552 eV energy without entropy = -91.43062785 energy(sigma->0) = -91.42061297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8094164E-01 (-0.1324031E-01) number of electron 49.9999994 magnetization augmentation part 2.0696174 magnetization Broyden mixing: rms(total) = 0.41904E-01 rms(broyden)= 0.41884E-01 rms(prec ) = 0.84236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 2.4381 1.0984 1.0984 1.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3020.43678005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35209789 PAW double counting = 5920.25200830 -5858.83475780 entropy T*S EENTRO = 0.01491068 eigenvalues EBANDS = -582.21590901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33466388 eV energy without entropy = -91.34957456 energy(sigma->0) = -91.33963411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.7960072E-02 (-0.4503197E-02) number of electron 49.9999995 magnetization augmentation part 2.0588883 magnetization Broyden mixing: rms(total) = 0.30235E-01 rms(broyden)= 0.30223E-01 rms(prec ) = 0.52525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6597 2.5005 2.5005 0.9568 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3030.28662047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74185408 PAW double counting = 5933.17331559 -5871.77129502 entropy T*S EENTRO = 0.01537568 eigenvalues EBANDS = -572.73309979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32670381 eV energy without entropy = -91.34207949 energy(sigma->0) = -91.33182903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4824158E-02 (-0.1373671E-02) number of electron 49.9999995 magnetization augmentation part 2.0666171 magnetization Broyden mixing: rms(total) = 0.14814E-01 rms(broyden)= 0.14805E-01 rms(prec ) = 0.29589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6667 2.8255 1.9559 1.9559 0.9481 1.1574 1.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3031.37144080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64191033 PAW double counting = 5851.34869720 -5789.89780316 entropy T*S EENTRO = 0.01532856 eigenvalues EBANDS = -571.60198620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33152797 eV energy without entropy = -91.34685652 energy(sigma->0) = -91.33663748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2816187E-02 (-0.2786144E-03) number of electron 49.9999995 magnetization augmentation part 2.0664947 magnetization Broyden mixing: rms(total) = 0.10567E-01 rms(broyden)= 0.10567E-01 rms(prec ) = 0.18705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7907 3.6349 2.4979 2.1161 1.1612 1.1612 0.9436 1.0200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3034.37047091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74798661 PAW double counting = 5872.16583168 -5810.71469087 entropy T*S EENTRO = 0.01535130 eigenvalues EBANDS = -568.71211806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33434415 eV energy without entropy = -91.34969545 energy(sigma->0) = -91.33946125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3604771E-02 (-0.2004271E-03) number of electron 49.9999995 magnetization augmentation part 2.0634374 magnetization Broyden mixing: rms(total) = 0.47734E-02 rms(broyden)= 0.47688E-02 rms(prec ) = 0.89545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8445 4.1494 2.4569 2.2507 1.5534 0.9544 1.0661 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.12118336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77120925 PAW double counting = 5874.31133423 -5812.86255253 entropy T*S EENTRO = 0.01542345 eigenvalues EBANDS = -566.98594608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33794892 eV energy without entropy = -91.35337237 energy(sigma->0) = -91.34309007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3503662E-02 (-0.8997657E-04) number of electron 49.9999995 magnetization augmentation part 2.0649020 magnetization Broyden mixing: rms(total) = 0.34661E-02 rms(broyden)= 0.34635E-02 rms(prec ) = 0.55626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9277 5.5482 2.6777 2.3408 1.6428 1.0875 1.0875 0.9216 1.0215 1.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.41743920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75888972 PAW double counting = 5874.09109194 -5812.63996342 entropy T*S EENTRO = 0.01543035 eigenvalues EBANDS = -566.68322809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34145259 eV energy without entropy = -91.35688294 energy(sigma->0) = -91.34659604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9347784E-03 (-0.2040637E-04) number of electron 49.9999995 magnetization augmentation part 2.0639849 magnetization Broyden mixing: rms(total) = 0.27223E-02 rms(broyden)= 0.27215E-02 rms(prec ) = 0.41441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8691 5.7415 2.7024 2.2268 1.8405 1.1354 1.1354 0.9531 0.9531 1.0014 1.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.68196836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76851146 PAW double counting = 5877.88361888 -5816.43561038 entropy T*S EENTRO = 0.01544211 eigenvalues EBANDS = -566.42614717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34238736 eV energy without entropy = -91.35782947 energy(sigma->0) = -91.34753473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.9493367E-03 (-0.2022409E-04) number of electron 49.9999995 magnetization augmentation part 2.0643313 magnetization Broyden mixing: rms(total) = 0.13034E-02 rms(broyden)= 0.13010E-02 rms(prec ) = 0.23354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9855 6.7428 3.1412 2.5248 1.9916 1.1619 1.1619 1.1890 0.9476 0.9476 1.0163 1.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.60138612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76015575 PAW double counting = 5873.81040005 -5812.36043323 entropy T*S EENTRO = 0.01542255 eigenvalues EBANDS = -566.50126180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34333670 eV energy without entropy = -91.35875925 energy(sigma->0) = -91.34847755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.6836962E-03 (-0.6235634E-05) number of electron 49.9999995 magnetization augmentation part 2.0643376 magnetization Broyden mixing: rms(total) = 0.14326E-02 rms(broyden)= 0.14325E-02 rms(prec ) = 0.18921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9867 6.9793 3.4420 2.5550 2.1450 1.6969 1.1419 1.1419 0.9441 0.9441 0.9056 0.9721 0.9721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.60842504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75927377 PAW double counting = 5874.10386279 -5812.65418123 entropy T*S EENTRO = 0.01542224 eigenvalues EBANDS = -566.49373902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34402040 eV energy without entropy = -91.35944263 energy(sigma->0) = -91.34916114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2321612E-03 (-0.2909941E-05) number of electron 49.9999995 magnetization augmentation part 2.0644121 magnetization Broyden mixing: rms(total) = 0.82304E-03 rms(broyden)= 0.82273E-03 rms(prec ) = 0.10650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0868 7.3346 4.2172 2.5991 2.5991 1.7739 1.0402 1.0402 1.1658 1.1658 1.3139 0.9879 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.56546792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75713566 PAW double counting = 5872.91033585 -5811.46014118 entropy T*S EENTRO = 0.01542630 eigenvalues EBANDS = -566.53530737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34425256 eV energy without entropy = -91.35967886 energy(sigma->0) = -91.34939466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.1300072E-03 (-0.2915581E-05) number of electron 49.9999995 magnetization augmentation part 2.0641954 magnetization Broyden mixing: rms(total) = 0.53009E-03 rms(broyden)= 0.52934E-03 rms(prec ) = 0.68131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0500 7.6590 4.4551 2.6295 2.5022 1.8409 1.0469 1.0469 1.4889 1.1586 1.1586 0.9891 0.9891 0.9199 0.8153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.56720123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75772373 PAW double counting = 5873.49604879 -5812.04633237 entropy T*S EENTRO = 0.01542937 eigenvalues EBANDS = -566.53381696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34438257 eV energy without entropy = -91.35981193 energy(sigma->0) = -91.34952569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1413860E-04 (-0.2486161E-06) number of electron 49.9999995 magnetization augmentation part 2.0641871 magnetization Broyden mixing: rms(total) = 0.36342E-03 rms(broyden)= 0.36340E-03 rms(prec ) = 0.46528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0502 7.7150 4.5936 2.6271 2.6271 1.9779 1.0898 1.0898 1.4094 1.4094 1.1812 1.1812 1.1102 0.9247 0.9247 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.57502884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75826680 PAW double counting = 5873.81519294 -5812.36548984 entropy T*S EENTRO = 0.01542743 eigenvalues EBANDS = -566.52653130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34439670 eV energy without entropy = -91.35982413 energy(sigma->0) = -91.34953918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1968292E-04 (-0.8263019E-06) number of electron 49.9999995 magnetization augmentation part 2.0642073 magnetization Broyden mixing: rms(total) = 0.30641E-03 rms(broyden)= 0.30591E-03 rms(prec ) = 0.39220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0339 7.9014 4.7953 2.8611 2.5911 1.8362 1.8362 1.1276 1.1276 1.2438 1.2438 1.1646 1.1646 0.9519 0.9519 0.8729 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.57434458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75829926 PAW double counting = 5873.58428433 -5812.13456054 entropy T*S EENTRO = 0.01542554 eigenvalues EBANDS = -566.52728650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34441639 eV energy without entropy = -91.35984192 energy(sigma->0) = -91.34955823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2402545E-05 (-0.1241363E-06) number of electron 49.9999995 magnetization augmentation part 2.0642073 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.89861491 -Hartree energ DENC = -3036.57459541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75824881 PAW double counting = 5873.59471794 -5812.14502678 entropy T*S EENTRO = 0.01542650 eigenvalues EBANDS = -566.52695596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34441879 eV energy without entropy = -91.35984529 energy(sigma->0) = -91.34956096 -------------------------------------------------------------------------------------------------------- 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 -79.7108 2 -79.7079 3 -79.6860 4 -79.7392 5 -93.1520 6 -93.1547 7 -93.1635 8 -93.1824 9 -39.6927 10 -39.6433 11 -39.6832 12 -39.6404 13 -39.6952 14 -39.7065 15 -40.4485 16 -39.6720 17 -39.6817 18 -40.4486 E-fermi : -5.7084 XC(G=0): -2.6056 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3122 2.00000 2 -23.7931 2.00000 3 -23.7679 2.00000 4 -23.2328 2.00000 5 -14.3057 2.00000 6 -13.1482 2.00000 7 -12.9973 2.00000 8 -11.0840 2.00000 9 -10.2590 2.00000 10 -9.5983 2.00000 11 -9.3485 2.00000 12 -9.1916 2.00000 13 -9.1466 2.00000 14 -9.0767 2.00000 15 -8.7603 2.00000 16 -8.5874 2.00000 17 -8.1528 2.00000 18 -7.6317 2.00000 19 -7.5518 2.00000 20 -7.2168 2.00000 21 -7.0223 2.00000 22 -6.8604 2.00000 23 -6.1809 2.00419 24 -6.1518 2.00745 25 -5.8705 1.98527 26 0.1665 0.00000 27 0.4004 0.00000 28 0.5260 0.00000 29 0.5579 0.00000 30 0.7160 0.00000 31 1.3025 0.00000 32 1.3795 0.00000 33 1.4887 0.00000 34 1.6095 0.00000 35 1.6648 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3126 2.00000 2 -23.7936 2.00000 3 -23.7683 2.00000 4 -23.2333 2.00000 5 -14.3060 2.00000 6 -13.1486 2.00000 7 -12.9975 2.00000 8 -11.0846 2.00000 9 -10.2572 2.00000 10 -9.6005 2.00000 11 -9.3481 2.00000 12 -9.1932 2.00000 13 -9.1472 2.00000 14 -9.0768 2.00000 15 -8.7605 2.00000 16 -8.5877 2.00000 17 -8.1537 2.00000 18 -7.6332 2.00000 19 -7.5521 2.00000 20 -7.2174 2.00000 21 -7.0229 2.00000 22 -6.8613 2.00000 23 -6.1823 2.00407 24 -6.1497 2.00776 25 -5.8764 1.99910 26 0.2958 0.00000 27 0.3624 0.00000 28 0.5047 0.00000 29 0.7032 0.00000 30 0.7115 0.00000 31 0.9937 0.00000 32 1.3591 0.00000 33 1.5717 0.00000 34 1.6570 0.00000 35 1.6761 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -91.3444187895 eV energy without entropy= -91.3598452925 energy(sigma->0) = -91.34956096 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.004 4.217 2 1.235 2.976 0.005 4.216 3 1.238 2.967 0.005 4.211 4 1.234 2.977 0.005 4.215 5 0.672 0.953 0.305 1.930 6 0.671 0.953 0.307 1.931 7 0.673 0.956 0.305 1.934 8 0.671 0.950 0.304 1.925 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.541 User time (sec): 157.777 System time (sec): 0.764 Elapsed time (sec): 158.634 Maximum memory used (kb): 889784. Average memory used (kb): N/A Minor page faults: 124963 Major page faults: 0 Voluntary context switches: 2089