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 06:40:12 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 0.475 0.228 0.496- 6 1.64 5 1.64 2 0.597 0.460 0.425- 8 1.64 6 1.65 3 0.309 0.348 0.676- 5 1.65 7 1.66 4 0.351 0.550 0.501- 7 1.64 8 1.65 5 0.335 0.216 0.581- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.299 0.453- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.291 0.511 0.649- 13 1.49 14 1.49 4 1.64 3 1.66 8 0.496 0.590 0.433- 16 1.48 17 1.48 2 1.64 4 1.65 9 0.344 0.099 0.672- 5 1.48 10 0.223 0.203 0.485- 5 1.49 11 0.660 0.233 0.327- 6 1.49 12 0.717 0.286 0.563- 6 1.49 13 0.147 0.550 0.648- 7 1.49 14 0.367 0.580 0.757- 7 1.49 15 0.342 0.924 0.505- 18 0.75 16 0.469 0.635 0.294- 8 1.48 17 0.558 0.693 0.519- 8 1.48 18 0.314 0.868 0.546- 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) 0.474752480 0.227778270 0.496332040 0.597416320 0.460494120 0.425242250 0.308746250 0.348406460 0.675838430 0.350852280 0.549556080 0.500951930 0.334834850 0.215701010 0.581412380 0.616023800 0.299349940 0.453087400 0.290962580 0.510826370 0.649131230 0.496196490 0.589587180 0.432933410 0.343846840 0.099025010 0.672267660 0.222690630 0.202548780 0.484726130 0.659967890 0.232949820 0.327387600 0.716513050 0.286485940 0.562923780 0.147298750 0.550131330 0.648098340 0.367483590 0.580005550 0.756862090 0.341630840 0.924020680 0.504743480 0.469424000 0.634637450 0.294130240 0.557782980 0.693385420 0.519410870 0.313662270 0.867628410 0.545578490 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) 0.47475248 0.22777827 0.49633204 0.59741632 0.46049412 0.42524225 0.30874625 0.34840646 0.67583843 0.35085228 0.54955608 0.50095193 0.33483485 0.21570101 0.58141238 0.61602380 0.29934994 0.45308740 0.29096258 0.51082637 0.64913123 0.49619649 0.58958718 0.43293341 0.34384684 0.09902501 0.67226766 0.22269063 0.20254878 0.48472613 0.65996789 0.23294982 0.32738760 0.71651305 0.28648594 0.56292378 0.14729875 0.55013133 0.64809834 0.36748359 0.58000555 0.75686209 0.34163084 0.92402068 0.50474348 0.46942400 0.63463745 0.29413024 0.55778298 0.69338542 0.51941087 0.31366227 0.86762841 0.54557849 position of ions in cartesian coordinates (Angst): 4.74752480 2.27778270 4.96332040 5.97416320 4.60494120 4.25242250 3.08746250 3.48406460 6.75838430 3.50852280 5.49556080 5.00951930 3.34834850 2.15701010 5.81412380 6.16023800 2.99349940 4.53087400 2.90962580 5.10826370 6.49131230 4.96196490 5.89587180 4.32933410 3.43846840 0.99025010 6.72267660 2.22690630 2.02548780 4.84726130 6.59967890 2.32949820 3.27387600 7.16513050 2.86485940 5.62923780 1.47298750 5.50131330 6.48098340 3.67483590 5.80005550 7.56862090 3.41630840 9.24020680 5.04743480 4.69424000 6.34637450 2.94130240 5.57782980 6.93385420 5.19410870 3.13662270 8.67628410 5.45578490 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4068 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3709256E+03 (-0.1432134E+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 = 1093.98494069 -Hartree energ DENC = -2885.97465469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13173142 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00203070 eigenvalues EBANDS = -269.93921562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.92558909 eV energy without entropy = 370.92761979 energy(sigma->0) = 370.92626599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3671858E+03 (-0.3552394E+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 = 1093.98494069 -Hartree energ DENC = -2885.97465469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13173142 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01277944 eigenvalues EBANDS = -637.13983568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.73977917 eV energy without entropy = 3.72699973 energy(sigma->0) = 3.73551935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1001608E+03 (-0.9986097E+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 = 1093.98494069 -Hartree energ DENC = -2885.97465469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13173142 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01535112 eigenvalues EBANDS = -737.30320641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.42101987 eV energy without entropy = -96.43637099 energy(sigma->0) = -96.42613691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4649170E+01 (-0.4636636E+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 = 1093.98494069 -Hartree energ DENC = -2885.97465469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13173142 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01909909 eigenvalues EBANDS = -741.95612466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07019015 eV energy without entropy = -101.08928925 energy(sigma->0) = -101.07655652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9398535E-01 (-0.9393213E-01) number of electron 50.0000041 magnetization augmentation part 2.6903362 magnetization Broyden mixing: rms(total) = 0.22596E+01 rms(broyden)= 0.22587E+01 rms(prec ) = 0.27617E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -2885.97465469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13173142 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01878388 eigenvalues EBANDS = -742.04979480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16417551 eV energy without entropy = -101.18295939 energy(sigma->0) = -101.17043680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8594576E+01 (-0.3064188E+01) number of electron 50.0000032 magnetization augmentation part 2.1217188 magnetization Broyden mixing: rms(total) = 0.11831E+01 rms(broyden)= 0.11828E+01 rms(prec ) = 0.13150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 1.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -2987.21998365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93318090 PAW double counting = 3144.83965377 -3083.21252447 entropy T*S EENTRO = 0.02019763 eigenvalues EBANDS = -637.55021514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.56959908 eV energy without entropy = -92.58979671 energy(sigma->0) = -92.57633162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8462908E+00 (-0.1734042E+00) number of electron 50.0000032 magnetization augmentation part 2.0360990 magnetization Broyden mixing: rms(total) = 0.47965E+00 rms(broyden)= 0.47959E+00 rms(prec ) = 0.58323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.1159 1.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3013.42206724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08651153 PAW double counting = 4840.06776155 -4778.55775905 entropy T*S EENTRO = 0.01855754 eigenvalues EBANDS = -612.53640449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72330827 eV energy without entropy = -91.74186580 energy(sigma->0) = -91.72949411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3728016E+00 (-0.5446976E-01) number of electron 50.0000033 magnetization augmentation part 2.0566364 magnetization Broyden mixing: rms(total) = 0.16128E+00 rms(broyden)= 0.16127E+00 rms(prec ) = 0.22027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.1935 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3028.90994663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37556652 PAW double counting = 5605.96082286 -5544.45866868 entropy T*S EENTRO = 0.01627024 eigenvalues EBANDS = -597.95464289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35050670 eV energy without entropy = -91.36677694 energy(sigma->0) = -91.35593011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8073595E-01 (-0.1301525E-01) number of electron 50.0000033 magnetization augmentation part 2.0574645 magnetization Broyden mixing: rms(total) = 0.41991E-01 rms(broyden)= 0.41970E-01 rms(prec ) = 0.84573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 2.4360 1.0920 1.0920 1.6741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3044.63072442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37478305 PAW double counting = 5903.54684891 -5842.10018809 entropy T*S EENTRO = 0.01572497 eigenvalues EBANDS = -583.09630705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26977075 eV energy without entropy = -91.28549572 energy(sigma->0) = -91.27501240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8659033E-02 (-0.3941550E-02) number of electron 50.0000033 magnetization augmentation part 2.0479968 magnetization Broyden mixing: rms(total) = 0.28391E-01 rms(broyden)= 0.28381E-01 rms(prec ) = 0.51878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 2.4876 2.4876 0.9605 1.1583 1.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3054.14194372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74529778 PAW double counting = 5916.66987009 -5855.23429861 entropy T*S EENTRO = 0.01624424 eigenvalues EBANDS = -573.93637338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26111171 eV energy without entropy = -91.27735595 energy(sigma->0) = -91.26652646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4360174E-02 (-0.1100323E-02) number of electron 50.0000033 magnetization augmentation part 2.0544642 magnetization Broyden mixing: rms(total) = 0.14084E-01 rms(broyden)= 0.14076E-01 rms(prec ) = 0.29572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6233 2.7454 1.9430 1.7488 0.9709 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3055.80496025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67194702 PAW double counting = 5838.10294560 -5776.62355242 entropy T*S EENTRO = 0.01652070 eigenvalues EBANDS = -572.24846442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26547189 eV energy without entropy = -91.28199258 energy(sigma->0) = -91.27097879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2967805E-02 (-0.2434078E-03) number of electron 50.0000033 magnetization augmentation part 2.0536748 magnetization Broyden mixing: rms(total) = 0.87488E-02 rms(broyden)= 0.87481E-02 rms(prec ) = 0.18252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7946 3.6577 2.5615 2.0475 1.1467 1.1467 0.9688 1.0332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3058.65857732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77336692 PAW double counting = 5860.13728000 -5798.65829062 entropy T*S EENTRO = 0.01634823 eigenvalues EBANDS = -569.49865879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26843969 eV energy without entropy = -91.28478792 energy(sigma->0) = -91.27388910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3824339E-02 (-0.1439299E-03) number of electron 50.0000033 magnetization augmentation part 2.0529937 magnetization Broyden mixing: rms(total) = 0.54568E-02 rms(broyden)= 0.54550E-02 rms(prec ) = 0.98044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7394 3.7258 2.4196 2.1673 0.9370 1.1389 1.1389 1.1940 1.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3060.33356712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77957271 PAW double counting = 5852.63277057 -5791.14876930 entropy T*S EENTRO = 0.01634389 eigenvalues EBANDS = -567.83870668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27226403 eV energy without entropy = -91.28860792 energy(sigma->0) = -91.27771199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.2911942E-02 (-0.7938432E-04) number of electron 50.0000033 magnetization augmentation part 2.0533476 magnetization Broyden mixing: rms(total) = 0.43032E-02 rms(broyden)= 0.43010E-02 rms(prec ) = 0.70187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8386 5.0577 2.5545 2.3259 1.1313 1.1313 0.9227 1.0658 1.1790 1.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3060.73951447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78064969 PAW double counting = 5856.14849690 -5794.66569364 entropy T*S EENTRO = 0.01667548 eigenvalues EBANDS = -567.43588182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27517597 eV energy without entropy = -91.29185146 energy(sigma->0) = -91.28073447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1615378E-02 (-0.3418291E-04) number of electron 50.0000033 magnetization augmentation part 2.0523370 magnetization Broyden mixing: rms(total) = 0.34149E-02 rms(broyden)= 0.34137E-02 rms(prec ) = 0.50457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8655 5.7606 2.7325 2.1810 1.9393 1.1258 1.1258 0.9443 0.9443 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.13304308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79051180 PAW double counting = 5861.90501534 -5800.42555647 entropy T*S EENTRO = 0.01662225 eigenvalues EBANDS = -567.05043309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27679135 eV energy without entropy = -91.29341360 energy(sigma->0) = -91.28233210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1100776E-02 (-0.1889591E-04) number of electron 50.0000033 magnetization augmentation part 2.0522812 magnetization Broyden mixing: rms(total) = 0.15924E-02 rms(broyden)= 0.15910E-02 rms(prec ) = 0.26215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9889 6.8299 3.1018 2.5329 1.9967 1.1698 1.1698 0.9339 1.0860 1.0424 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.12675661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78395518 PAW double counting = 5859.52869533 -5798.04873893 entropy T*S EENTRO = 0.01653787 eigenvalues EBANDS = -567.05167686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27789213 eV energy without entropy = -91.29443000 energy(sigma->0) = -91.28340475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7949796E-03 (-0.1152291E-04) number of electron 50.0000033 magnetization augmentation part 2.0528008 magnetization Broyden mixing: rms(total) = 0.12447E-02 rms(broyden)= 0.12440E-02 rms(prec ) = 0.17031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9928 7.0258 3.4031 2.4924 2.2269 1.5998 1.1501 1.1501 0.9870 0.9870 0.9129 0.9894 0.9894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.04851653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77874849 PAW double counting = 5858.29393161 -5796.81255027 entropy T*S EENTRO = 0.01651237 eigenvalues EBANDS = -567.12690465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27868711 eV energy without entropy = -91.29519947 energy(sigma->0) = -91.28419123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2691119E-03 (-0.2147630E-05) number of electron 50.0000033 magnetization augmentation part 2.0527445 magnetization Broyden mixing: rms(total) = 0.66660E-03 rms(broyden)= 0.66653E-03 rms(prec ) = 0.88079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1013 7.5675 4.2455 2.7601 2.4599 1.8172 1.0253 1.0253 1.1759 1.1759 1.1031 1.1031 0.9546 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.03587429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77777406 PAW double counting = 5856.90632007 -5795.42474703 entropy T*S EENTRO = 0.01653720 eigenvalues EBANDS = -567.13905811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27895622 eV energy without entropy = -91.29549342 energy(sigma->0) = -91.28446862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 533 total energy-change (2. order) :-0.1315956E-03 (-0.2553290E-05) number of electron 50.0000033 magnetization augmentation part 2.0525631 magnetization Broyden mixing: rms(total) = 0.41884E-03 rms(broyden)= 0.41833E-03 rms(prec ) = 0.54859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0457 7.6172 4.4415 2.5851 2.4844 1.9088 1.0379 1.0379 1.3752 1.1633 1.1633 1.0071 1.0071 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.03216510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77813015 PAW double counting = 5857.49393190 -5796.01241829 entropy T*S EENTRO = 0.01655997 eigenvalues EBANDS = -567.14321833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27908781 eV energy without entropy = -91.29564778 energy(sigma->0) = -91.28460780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1765528E-04 (-0.2283774E-06) number of electron 50.0000033 magnetization augmentation part 2.0525923 magnetization Broyden mixing: rms(total) = 0.19913E-03 rms(broyden)= 0.19908E-03 rms(prec ) = 0.27401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0467 7.8408 4.5877 2.7723 2.3757 1.9775 1.4058 1.4058 1.0454 1.0454 1.1710 1.1710 1.0094 1.0094 0.9210 0.9616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.02746702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77801411 PAW double counting = 5857.75474727 -5796.27323411 entropy T*S EENTRO = 0.01654101 eigenvalues EBANDS = -567.14779861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27910547 eV energy without entropy = -91.29564648 energy(sigma->0) = -91.28461914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1544182E-04 (-0.3342316E-06) number of electron 50.0000033 magnetization augmentation part 2.0526222 magnetization Broyden mixing: rms(total) = 0.14924E-03 rms(broyden)= 0.14895E-03 rms(prec ) = 0.19918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0484 7.9028 4.8368 2.7819 2.6094 1.8617 1.5915 1.5915 1.0633 1.0633 1.1880 1.1880 1.1710 1.0431 1.0431 0.9082 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.02908106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77815829 PAW double counting = 5857.72445758 -5796.24299899 entropy T*S EENTRO = 0.01653079 eigenvalues EBANDS = -567.14627941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27912091 eV energy without entropy = -91.29565170 energy(sigma->0) = -91.28463117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.7175470E-05 (-0.9823226E-07) number of electron 50.0000033 magnetization augmentation part 2.0526222 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.98494069 -Hartree energ DENC = -3061.03038870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77816919 PAW double counting = 5857.76514884 -5796.28381406 entropy T*S EENTRO = 0.01653880 eigenvalues EBANDS = -567.14487404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27912809 eV energy without entropy = -91.29566689 energy(sigma->0) = -91.28464102 -------------------------------------------------------------------------------------------------------- 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 -79.7553 2 -79.7354 3 -79.6485 4 -79.7599 5 -93.1079 6 -93.1897 7 -93.1659 8 -93.1752 9 -39.6537 10 -39.6470 11 -39.6781 12 -39.6511 13 -39.7301 14 -39.7136 15 -40.5710 16 -39.7508 17 -39.7238 18 -40.5549 E-fermi : -5.7250 XC(G=0): -2.5793 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3375 2.00000 2 -23.8154 2.00000 3 -23.7803 2.00000 4 -23.2572 2.00000 5 -14.2322 2.00000 6 -13.0903 2.00000 7 -12.9721 2.00000 8 -11.0415 2.00000 9 -10.3609 2.00000 10 -9.6308 2.00000 11 -9.3588 2.00000 12 -9.3365 2.00000 13 -9.1777 2.00000 14 -9.0054 2.00000 15 -8.7373 2.00000 16 -8.6540 2.00000 17 -8.1024 2.00000 18 -7.6665 2.00000 19 -7.5323 2.00000 20 -7.2393 2.00000 21 -7.0468 2.00000 22 -6.8994 2.00000 23 -6.2772 2.00067 24 -6.1256 2.01584 25 -5.8813 1.97047 26 0.1768 0.00000 27 0.3597 0.00000 28 0.5182 0.00000 29 0.5970 0.00000 30 0.7312 0.00000 31 1.1639 0.00000 32 1.3864 0.00000 33 1.5123 0.00000 34 1.5421 0.00000 35 1.7557 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3379 2.00000 2 -23.8159 2.00000 3 -23.7808 2.00000 4 -23.2578 2.00000 5 -14.2324 2.00000 6 -13.0907 2.00000 7 -12.9725 2.00000 8 -11.0419 2.00000 9 -10.3595 2.00000 10 -9.6321 2.00000 11 -9.3587 2.00000 12 -9.3374 2.00000 13 -9.1800 2.00000 14 -9.0055 2.00000 15 -8.7366 2.00000 16 -8.6549 2.00000 17 -8.1025 2.00000 18 -7.6679 2.00000 19 -7.5338 2.00000 20 -7.2396 2.00000 21 -7.0477 2.00000 22 -6.9000 2.00000 23 -6.2772 2.00067 24 -6.1245 2.01611 25 -5.8869 1.98493 26 0.2986 0.00000 27 0.3321 0.00000 28 0.4896 0.00000 29 0.7155 0.00000 30 0.8023 0.00000 31 0.9370 0.00000 32 1.3032 0.00000 33 1.4726 0.00000 34 1.5086 0.00000 35 1.7493 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0.03652 -0.18145 -0.61208 Local -1888.78135 -3328.27746 -664.17038 127.89614 226.05666 1104.24823 n-local 14.81812 14.62872 15.89960 -0.78282 0.83364 1.04005 augment 7.39432 6.96969 7.87708 0.07793 0.13285 0.71652 Kinetic 746.35164 733.18639 760.90879 -0.26145 6.59616 21.99336 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2219877 -2.5253215 -3.0301634 0.1175860 0.0166657 -0.2408127 in kB -5.1621957 -4.0460129 -4.8548591 0.1883936 0.0267014 -0.3858246 external PRESSURE = -4.6876892 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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5.49556 5.00952 0.170732 0.053046 -0.143462 3.34835 2.15701 5.81412 -0.023773 0.045406 0.130096 6.16024 2.99350 4.53087 0.045633 -0.001039 0.003327 2.90963 5.10826 6.49131 -0.068462 -0.168230 0.191324 4.96196 5.89587 4.32933 -0.119647 -0.047572 0.019282 3.43847 0.99025 6.72268 0.020726 0.032413 0.046066 2.22691 2.02549 4.84726 0.002310 -0.054261 -0.075145 6.59968 2.32950 3.27388 0.041276 0.053037 0.035822 7.16513 2.86486 5.62924 -0.075124 -0.074258 -0.064935 1.47299 5.50131 6.48098 0.042743 -0.099735 0.047243 3.67484 5.80006 7.56862 -0.032490 0.028720 -0.043638 3.41631 9.24021 5.04743 0.003079 -0.071356 -0.043398 4.69424 6.34637 2.94130 -0.010706 0.074923 0.009574 5.57783 6.93385 5.19411 0.124673 0.064740 -0.052407 3.13662 8.67628 5.45578 -0.014299 -0.033509 -0.033833 ----------------------------------------------------------------------------------- total drift: -0.006856 0.025092 0.017307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2791280860 eV energy without entropy= -91.2956668859 energy(sigma->0) = -91.28464102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 3 1.240 2.960 0.006 4.206 4 1.240 2.964 0.006 4.209 5 0.674 0.957 0.305 1.936 6 0.671 0.950 0.306 1.927 7 0.675 0.956 0.299 1.930 8 0.675 0.956 0.303 1.933 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 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 0.152 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.70 1.23 26.11 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.058 User time (sec): 159.234 System time (sec): 0.824 Elapsed time (sec): 160.283 Maximum memory used (kb): 895180. Average memory used (kb): N/A Minor page faults: 169769 Major page faults: 0 Voluntary context switches: 2316