vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:26:08 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 0.474 0.230 0.483- 5 1.65 6 1.65 2 0.535 0.491 0.466- 6 1.66 8 1.66 3 0.307 0.364 0.654- 5 1.63 7 1.66 4 0.256 0.583 0.517- 18 0.98 7 1.65 5 0.332 0.228 0.567- 10 1.49 9 1.51 3 1.63 1 1.65 6 0.596 0.338 0.456- 11 1.49 12 1.51 1 1.65 2 1.66 7 0.263 0.523 0.670- 13 1.49 14 1.50 4 1.65 3 1.66 8 0.540 0.655 0.437- 17 1.47 16 1.53 15 1.53 2 1.66 9 0.334 0.111 0.663- 5 1.51 10 0.224 0.207 0.466- 5 1.49 11 0.650 0.307 0.320- 6 1.49 12 0.702 0.318 0.562- 6 1.51 13 0.128 0.530 0.733- 7 1.49 14 0.371 0.587 0.753- 7 1.50 15 0.443 0.756 0.496- 8 1.53 16 0.517 0.660 0.286- 8 1.53 17 0.667 0.704 0.490- 8 1.47 18 0.272 0.680 0.512- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474066320 0.230118190 0.483370130 0.534526100 0.491457070 0.466439660 0.307137830 0.363814390 0.653959570 0.255878460 0.583178920 0.516548460 0.331559780 0.227506220 0.567115830 0.596315470 0.338150840 0.455579940 0.262950050 0.523431540 0.670203040 0.540271040 0.654700350 0.436554450 0.334086220 0.111056310 0.662851330 0.223660130 0.207191700 0.465748170 0.650372630 0.306595570 0.320327110 0.701583800 0.317956920 0.562089540 0.128097050 0.529705580 0.733093000 0.370891370 0.586674440 0.753160360 0.442611100 0.756306340 0.496493170 0.516913020 0.660380900 0.285546480 0.667457240 0.704251030 0.490305330 0.271708410 0.680041610 0.511672530 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) 0.47406632 0.23011819 0.48337013 0.53452610 0.49145707 0.46643966 0.30713783 0.36381439 0.65395957 0.25587846 0.58317892 0.51654846 0.33155978 0.22750622 0.56711583 0.59631547 0.33815084 0.45557994 0.26295005 0.52343154 0.67020304 0.54027104 0.65470035 0.43655445 0.33408622 0.11105631 0.66285133 0.22366013 0.20719170 0.46574817 0.65037263 0.30659557 0.32032711 0.70158380 0.31795692 0.56208954 0.12809705 0.52970558 0.73309300 0.37089137 0.58667444 0.75316036 0.44261110 0.75630634 0.49649317 0.51691302 0.66038090 0.28554648 0.66745724 0.70425103 0.49030533 0.27170841 0.68004161 0.51167253 position of ions in cartesian coordinates (Angst): 4.74066320 2.30118190 4.83370130 5.34526100 4.91457070 4.66439660 3.07137830 3.63814390 6.53959570 2.55878460 5.83178920 5.16548460 3.31559780 2.27506220 5.67115830 5.96315470 3.38150840 4.55579940 2.62950050 5.23431540 6.70203040 5.40271040 6.54700350 4.36554450 3.34086220 1.11056310 6.62851330 2.23660130 2.07191700 4.65748170 6.50372630 3.06595570 3.20327110 7.01583800 3.17956920 5.62089540 1.28097050 5.29705580 7.33093000 3.70891370 5.86674440 7.53160360 4.42611100 7.56306340 4.96493170 5.16913020 6.60380900 2.85546480 6.67457240 7.04251030 4.90305330 2.71708410 6.80041610 5.11672530 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4069 (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 : 640 total energy-change (2. order) : 0.3635139E+03 (-0.1432906E+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 = 1032.47009073 -Hartree energ DENC = -2830.57468164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92348686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00809152 eigenvalues EBANDS = -271.02168906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.51393337 eV energy without entropy = 363.52202490 energy(sigma->0) = 363.51663055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3627441E+03 (-0.3501280E+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 = 1032.47009073 -Hartree energ DENC = -2830.57468164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92348686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00262275 eigenvalues EBANDS = -633.77652260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.76981410 eV energy without entropy = 0.76719135 energy(sigma->0) = 0.76893985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9588483E+02 (-0.9555642E+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 = 1032.47009073 -Hartree energ DENC = -2830.57468164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92348686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01796966 eigenvalues EBANDS = -729.67670060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.11501698 eV energy without entropy = -95.13298665 energy(sigma->0) = -95.12100687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4379816E+01 (-0.4370398E+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 = 1032.47009073 -Hartree energ DENC = -2830.57468164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92348686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02815100 eigenvalues EBANDS = -734.06669787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.49483292 eV energy without entropy = -99.52298392 energy(sigma->0) = -99.50421659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8691253E-01 (-0.8687444E-01) number of electron 49.9999846 magnetization augmentation part 2.6601996 magnetization Broyden mixing: rms(total) = 0.21834E+01 rms(broyden)= 0.21822E+01 rms(prec ) = 0.26931E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -2830.57468164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92348686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02762692 eigenvalues EBANDS = -734.15308632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.58174545 eV energy without entropy = -99.60937237 energy(sigma->0) = -99.59095443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8414594E+01 (-0.3026368E+01) number of electron 49.9999872 magnetization augmentation part 2.1003578 magnetization Broyden mixing: rms(total) = 0.11429E+01 rms(broyden)= 0.11425E+01 rms(prec ) = 0.12759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1607 1.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -2932.00207829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53094771 PAW double counting = 3053.50872969 -2991.86887048 entropy T*S EENTRO = 0.02636197 eigenvalues EBANDS = -629.46748392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16715139 eV energy without entropy = -91.19351336 energy(sigma->0) = -91.17593871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7720449E+00 (-0.1810217E+00) number of electron 49.9999875 magnetization augmentation part 2.0129691 magnetization Broyden mixing: rms(total) = 0.47695E+00 rms(broyden)= 0.47688E+00 rms(prec ) = 0.58447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 1.1515 1.3555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -2957.59038913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.53297641 PAW double counting = 4594.56759681 -4533.01691520 entropy T*S EENTRO = 0.02418560 eigenvalues EBANDS = -605.01780293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39510651 eV energy without entropy = -90.41929211 energy(sigma->0) = -90.40316838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3733016E+00 (-0.5316781E-01) number of electron 49.9999874 magnetization augmentation part 2.0363660 magnetization Broyden mixing: rms(total) = 0.16805E+00 rms(broyden)= 0.16803E+00 rms(prec ) = 0.23254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 2.1966 1.0984 1.0984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -2972.48009259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.71144006 PAW double counting = 5251.43944634 -5189.88189743 entropy T*S EENTRO = 0.02005455 eigenvalues EBANDS = -590.93599779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02180494 eV energy without entropy = -90.04185948 energy(sigma->0) = -90.02848979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9346176E-01 (-0.1319269E-01) number of electron 49.9999874 magnetization augmentation part 2.0386345 magnetization Broyden mixing: rms(total) = 0.42661E-01 rms(broyden)= 0.42640E-01 rms(prec ) = 0.88690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 2.4234 1.0965 1.0965 1.5379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -2989.03412553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.73344924 PAW double counting = 5540.00311099 -5478.50062954 entropy T*S EENTRO = 0.01820803 eigenvalues EBANDS = -575.25359830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92834318 eV energy without entropy = -89.94655121 energy(sigma->0) = -89.93441252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8728742E-02 (-0.5316826E-02) number of electron 49.9999874 magnetization augmentation part 2.0276875 magnetization Broyden mixing: rms(total) = 0.33281E-01 rms(broyden)= 0.33267E-01 rms(prec ) = 0.56760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 2.3255 2.3255 0.9357 1.1309 1.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -2998.60041707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11643088 PAW double counting = 5570.85640560 -5509.36784853 entropy T*S EENTRO = 0.01718136 eigenvalues EBANDS = -566.04660861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91961444 eV energy without entropy = -89.93679580 energy(sigma->0) = -89.92534156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3959288E-02 (-0.1015506E-02) number of electron 49.9999874 magnetization augmentation part 2.0323232 magnetization Broyden mixing: rms(total) = 0.12483E-01 rms(broyden)= 0.12479E-01 rms(prec ) = 0.32000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 2.6517 2.0598 0.9766 1.3173 1.1904 1.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -2999.33661495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02411376 PAW double counting = 5501.51440600 -5439.98443846 entropy T*S EENTRO = 0.01667240 eigenvalues EBANDS = -565.26295441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92357373 eV energy without entropy = -89.94024613 energy(sigma->0) = -89.92913119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2518707E-02 (-0.6062866E-03) number of electron 49.9999874 magnetization augmentation part 2.0351041 magnetization Broyden mixing: rms(total) = 0.14272E-01 rms(broyden)= 0.14267E-01 rms(prec ) = 0.24767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.7181 2.6239 0.9830 1.1441 1.1441 1.0504 1.0504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3002.10507799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10869191 PAW double counting = 5506.66644162 -5445.12666805 entropy T*S EENTRO = 0.01611174 eigenvalues EBANDS = -562.59083359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92609243 eV energy without entropy = -89.94220418 energy(sigma->0) = -89.93146301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.2312113E-02 (-0.1879049E-03) number of electron 49.9999874 magnetization augmentation part 2.0325363 magnetization Broyden mixing: rms(total) = 0.76799E-02 rms(broyden)= 0.76775E-02 rms(prec ) = 0.15292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7033 3.6650 2.3924 2.3282 0.9571 1.0824 1.0824 1.0595 1.0595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3003.23934906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11455692 PAW double counting = 5497.41667189 -5435.87624269 entropy T*S EENTRO = 0.01576229 eigenvalues EBANDS = -561.46504581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92840455 eV energy without entropy = -89.94416683 energy(sigma->0) = -89.93365864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3647947E-02 (-0.1619596E-03) number of electron 49.9999874 magnetization augmentation part 2.0308989 magnetization Broyden mixing: rms(total) = 0.69648E-02 rms(broyden)= 0.69620E-02 rms(prec ) = 0.10163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7058 4.4199 2.4235 2.4235 1.1362 1.1362 1.0964 0.8783 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3004.93604262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15698122 PAW double counting = 5510.07002077 -5448.52896761 entropy T*S EENTRO = 0.01528757 eigenvalues EBANDS = -559.81457375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93205249 eV energy without entropy = -89.94734006 energy(sigma->0) = -89.93714835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1967950E-02 (-0.2895418E-04) number of electron 49.9999874 magnetization augmentation part 2.0306397 magnetization Broyden mixing: rms(total) = 0.51970E-02 rms(broyden)= 0.51965E-02 rms(prec ) = 0.75378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7354 4.9754 2.5078 2.5078 1.0709 1.0709 1.1822 1.1313 1.1313 0.8881 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.23959283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15954194 PAW double counting = 5508.92351989 -5447.38356514 entropy T*S EENTRO = 0.01519031 eigenvalues EBANDS = -559.51435655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93402044 eV energy without entropy = -89.94921076 energy(sigma->0) = -89.93908388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1713334E-02 (-0.8554510E-04) number of electron 49.9999874 magnetization augmentation part 2.0324003 magnetization Broyden mixing: rms(total) = 0.35359E-02 rms(broyden)= 0.35314E-02 rms(prec ) = 0.49972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8507 6.0877 2.8141 2.5789 1.7725 1.0396 1.0396 1.1123 1.1123 0.9764 0.9764 0.8482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.19887527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14667141 PAW double counting = 5504.26331025 -5442.72047201 entropy T*S EENTRO = 0.01520731 eigenvalues EBANDS = -559.54681739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93573378 eV energy without entropy = -89.95094109 energy(sigma->0) = -89.94080288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.8589681E-03 (-0.1130809E-04) number of electron 49.9999874 magnetization augmentation part 2.0324843 magnetization Broyden mixing: rms(total) = 0.27926E-02 rms(broyden)= 0.27923E-02 rms(prec ) = 0.35467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8200 6.3938 2.8881 2.4224 2.0013 1.0409 1.0409 1.1130 1.1130 1.0266 1.0266 0.9529 0.8200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.21200875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14284675 PAW double counting = 5504.15122029 -5442.60875282 entropy T*S EENTRO = 0.01517277 eigenvalues EBANDS = -559.53031291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93659274 eV energy without entropy = -89.95176551 energy(sigma->0) = -89.94165033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3429870E-03 (-0.7079722E-05) number of electron 49.9999874 magnetization augmentation part 2.0324522 magnetization Broyden mixing: rms(total) = 0.14945E-02 rms(broyden)= 0.14940E-02 rms(prec ) = 0.19692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 7.0220 3.6448 2.5663 2.1758 1.7277 1.0851 1.0851 1.1112 1.1112 1.0013 1.0013 0.9176 0.8371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.17115871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13986811 PAW double counting = 5504.86474792 -5443.32202908 entropy T*S EENTRO = 0.01512292 eigenvalues EBANDS = -559.56872881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93693573 eV energy without entropy = -89.95205865 energy(sigma->0) = -89.94197670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.3032642E-03 (-0.5535770E-05) number of electron 49.9999874 magnetization augmentation part 2.0319717 magnetization Broyden mixing: rms(total) = 0.49200E-03 rms(broyden)= 0.49073E-03 rms(prec ) = 0.69570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 7.4323 4.0527 2.5748 2.3146 1.5536 1.0557 1.0557 1.0992 1.0992 1.1103 1.1103 1.0074 0.8713 0.8200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.20474161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14221819 PAW double counting = 5508.02949147 -5446.48763456 entropy T*S EENTRO = 0.01509770 eigenvalues EBANDS = -559.53691212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93723900 eV energy without entropy = -89.95233670 energy(sigma->0) = -89.94227156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5106040E-04 (-0.7185142E-06) number of electron 49.9999874 magnetization augmentation part 2.0319603 magnetization Broyden mixing: rms(total) = 0.49248E-03 rms(broyden)= 0.49227E-03 rms(prec ) = 0.64312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9549 7.7456 4.1647 2.5624 2.2241 2.0382 1.1036 1.1036 1.1215 1.1215 1.2449 1.2449 1.0175 0.8811 0.8746 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.19056954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14142339 PAW double counting = 5507.56633242 -5446.02441776 entropy T*S EENTRO = 0.01510779 eigenvalues EBANDS = -559.55040828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93729006 eV energy without entropy = -89.95239784 energy(sigma->0) = -89.94232599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.5667105E-04 (-0.9309403E-06) number of electron 49.9999874 magnetization augmentation part 2.0319423 magnetization Broyden mixing: rms(total) = 0.49528E-03 rms(broyden)= 0.49518E-03 rms(prec ) = 0.63181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9563 7.7983 4.4185 2.7355 2.7355 2.1061 1.4106 1.0660 1.0660 1.0917 1.0917 1.1330 1.1330 0.8921 0.8921 0.9103 0.8211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.19306380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14208781 PAW double counting = 5507.08271065 -5445.54093336 entropy T*S EENTRO = 0.01512303 eigenvalues EBANDS = -559.54851299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93734673 eV energy without entropy = -89.95246976 energy(sigma->0) = -89.94238774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1205321E-04 (-0.3711588E-06) number of electron 49.9999874 magnetization augmentation part 2.0319459 magnetization Broyden mixing: rms(total) = 0.28180E-03 rms(broyden)= 0.28172E-03 rms(prec ) = 0.35695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9391 7.8359 4.5267 2.7361 2.7361 2.0656 1.7080 1.1187 1.1187 1.1871 1.1871 1.1138 1.1138 0.9688 0.9688 0.8846 0.8846 0.8106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.18261037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14156361 PAW double counting = 5506.73344510 -5445.19155324 entropy T*S EENTRO = 0.01512064 eigenvalues EBANDS = -559.55856645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93735878 eV energy without entropy = -89.95247942 energy(sigma->0) = -89.94239899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.2373172E-05 (-0.5822944E-06) number of electron 49.9999874 magnetization augmentation part 2.0319459 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1032.47009073 -Hartree energ DENC = -3005.17724475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14116425 PAW double counting = 5506.66201685 -5445.11996123 entropy T*S EENTRO = 0.01510646 eigenvalues EBANDS = -559.56368466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93736115 eV energy without entropy = -89.95246761 energy(sigma->0) = -89.94239664 -------------------------------------------------------------------------------------------------------- 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 -79.5072 2 -79.6267 3 -79.5211 4 -79.6976 5 -92.9980 6 -93.1602 7 -93.1029 8 -93.0052 9 -39.4359 10 -39.4279 11 -39.7036 12 -39.4977 13 -39.6865 14 -39.7157 15 -39.9335 16 -39.5466 17 -39.8803 18 -43.8871 E-fermi : -5.5850 XC(G=0): -2.6276 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2539 2.00000 2 -23.8910 2.00000 3 -23.5095 2.00000 4 -23.1725 2.00000 5 -13.9192 2.00000 6 -13.3656 2.00000 7 -12.4800 2.00000 8 -11.3439 2.00000 9 -10.6146 2.00000 10 -9.8585 2.00000 11 -9.5443 2.00000 12 -9.1508 2.00000 13 -8.8326 2.00000 14 -8.6546 2.00000 15 -8.4012 2.00000 16 -8.1149 2.00000 17 -7.7389 2.00000 18 -7.6250 2.00000 19 -7.2503 2.00000 20 -6.9095 2.00000 21 -6.7902 2.00000 22 -6.4124 2.00000 23 -6.1796 2.00022 24 -6.0079 2.01087 25 -5.7493 1.99053 26 -0.1455 0.00000 27 -0.0689 0.00000 28 0.3784 0.00000 29 0.5632 0.00000 30 0.9691 0.00000 31 1.2053 0.00000 32 1.3094 0.00000 33 1.4237 0.00000 34 1.5983 0.00000 35 1.6608 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2544 2.00000 2 -23.8915 2.00000 3 -23.5100 2.00000 4 -23.1730 2.00000 5 -13.9194 2.00000 6 -13.3659 2.00000 7 -12.4806 2.00000 8 -11.3443 2.00000 9 -10.6140 2.00000 10 -9.8591 2.00000 11 -9.5437 2.00000 12 -9.1539 2.00000 13 -8.8323 2.00000 14 -8.6553 2.00000 15 -8.4010 2.00000 16 -8.1141 2.00000 17 -7.7398 2.00000 18 -7.6258 2.00000 19 -7.2511 2.00000 20 -6.9107 2.00000 21 -6.7918 2.00000 22 -6.4149 2.00000 23 -6.1805 2.00021 24 -6.0056 2.01132 25 -5.7540 2.00125 26 -0.1378 0.00000 27 0.1130 0.00000 28 0.4025 0.00000 29 0.6389 0.00000 30 0.8102 0.00000 31 1.0263 0.00000 32 1.2263 0.00000 33 1.3194 0.00000 34 1.4636 0.00000 35 1.6595 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2545 2.00000 2 -23.8916 2.00000 3 -23.5099 2.00000 4 -23.1729 2.00000 5 -13.9182 2.00000 6 -13.3659 2.00000 7 -12.4836 2.00000 8 -11.3448 2.00000 9 -10.6074 2.00000 10 -9.8600 2.00000 11 -9.5542 2.00000 12 -9.1512 2.00000 13 -8.8312 2.00000 14 -8.6525 2.00000 15 -8.4009 2.00000 16 -8.1133 2.00000 17 -7.7413 2.00000 18 -7.6271 2.00000 19 -7.2515 2.00000 20 -6.9054 2.00000 21 -6.7895 2.00000 22 -6.4114 2.00000 23 -6.1908 2.00016 24 -6.0088 2.01069 25 -5.7428 1.97425 26 -0.0941 0.00000 27 -0.0000 0.00000 28 0.3921 0.00000 29 0.6071 0.00000 30 0.7975 0.00000 31 0.9375 0.00000 32 1.2320 0.00000 33 1.3693 0.00000 34 1.6280 0.00000 35 1.6755 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2545 2.00000 2 -23.8915 2.00000 3 -23.5099 2.00000 4 -23.1730 2.00000 5 -13.9193 2.00000 6 -13.3658 2.00000 7 -12.4804 2.00000 8 -11.3445 2.00000 9 -10.6147 2.00000 10 -9.8591 2.00000 11 -9.5448 2.00000 12 -9.1513 2.00000 13 -8.8329 2.00000 14 -8.6549 2.00000 15 -8.4016 2.00000 16 -8.1155 2.00000 17 -7.7394 2.00000 18 -7.6261 2.00000 19 -7.2500 2.00000 20 -6.9100 2.00000 21 -6.7915 2.00000 22 -6.4130 2.00000 23 -6.1815 2.00021 24 -6.0075 2.01095 25 -5.7506 1.99360 26 -0.1467 0.00000 27 -0.0227 0.00000 28 0.5236 0.00000 29 0.6331 0.00000 30 0.6653 0.00000 31 1.2172 0.00000 32 1.2719 0.00000 33 1.3875 0.00000 34 1.6075 0.00000 35 1.6645 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2546 2.00000 2 -23.8915 2.00000 3 -23.5099 2.00000 4 -23.1729 2.00000 5 -13.9182 2.00000 6 -13.3659 2.00000 7 -12.4837 2.00000 8 -11.3446 2.00000 9 -10.6066 2.00000 10 -9.8603 2.00000 11 -9.5532 2.00000 12 -9.1540 2.00000 13 -8.8304 2.00000 14 -8.6526 2.00000 15 -8.4004 2.00000 16 -8.1120 2.00000 17 -7.7415 2.00000 18 -7.6271 2.00000 19 -7.2514 2.00000 20 -6.9058 2.00000 21 -6.7901 2.00000 22 -6.4131 2.00000 23 -6.1910 2.00016 24 -6.0055 2.01133 25 -5.7473 1.98566 26 -0.0876 0.00000 27 0.1932 0.00000 28 0.4780 0.00000 29 0.5200 0.00000 30 0.7994 0.00000 31 0.9546 0.00000 32 1.1568 0.00000 33 1.2917 0.00000 34 1.3808 0.00000 35 1.5096 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2545 2.00000 2 -23.8916 2.00000 3 -23.5098 2.00000 4 -23.1730 2.00000 5 -13.9182 2.00000 6 -13.3659 2.00000 7 -12.4836 2.00000 8 -11.3447 2.00000 9 -10.6073 2.00000 10 -9.8603 2.00000 11 -9.5542 2.00000 12 -9.1514 2.00000 13 -8.8312 2.00000 14 -8.6521 2.00000 15 -8.4008 2.00000 16 -8.1132 2.00000 17 -7.7412 2.00000 18 -7.6276 2.00000 19 -7.2503 2.00000 20 -6.9052 2.00000 21 -6.7898 2.00000 22 -6.4114 2.00000 23 -6.1919 2.00015 24 -6.0075 2.01094 25 -5.7435 1.97610 26 -0.0999 0.00000 27 0.0214 0.00000 28 0.4518 0.00000 29 0.6686 0.00000 30 0.8364 0.00000 31 0.9587 0.00000 32 1.2479 0.00000 33 1.2901 0.00000 34 1.4402 0.00000 35 1.5528 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2545 2.00000 2 -23.8915 2.00000 3 -23.5099 2.00000 4 -23.1729 2.00000 5 -13.9194 2.00000 6 -13.3659 2.00000 7 -12.4805 2.00000 8 -11.3443 2.00000 9 -10.6138 2.00000 10 -9.8594 2.00000 11 -9.5437 2.00000 12 -9.1541 2.00000 13 -8.8322 2.00000 14 -8.6551 2.00000 15 -8.4012 2.00000 16 -8.1141 2.00000 17 -7.7397 2.00000 18 -7.6259 2.00000 19 -7.2500 2.00000 20 -6.9104 2.00000 21 -6.7917 2.00000 22 -6.4146 2.00000 23 -6.1818 2.00020 24 -6.0042 2.01159 25 -5.7546 2.00260 26 -0.1433 0.00000 27 0.1204 0.00000 28 0.5322 0.00000 29 0.7935 0.00000 30 0.8219 0.00000 31 0.8716 0.00000 32 1.1833 0.00000 33 1.2859 0.00000 34 1.3760 0.00000 35 1.6083 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2541 2.00000 2 -23.8911 2.00000 3 -23.5094 2.00000 4 -23.1726 2.00000 5 -13.9181 2.00000 6 -13.3657 2.00000 7 -12.4835 2.00000 8 -11.3441 2.00000 9 -10.6062 2.00000 10 -9.8601 2.00000 11 -9.5529 2.00000 12 -9.1538 2.00000 13 -8.8301 2.00000 14 -8.6520 2.00000 15 -8.4001 2.00000 16 -8.1116 2.00000 17 -7.7409 2.00000 18 -7.6270 2.00000 19 -7.2500 2.00000 20 -6.9051 2.00000 21 -6.7894 2.00000 22 -6.4124 2.00000 23 -6.1919 2.00015 24 -6.0036 2.01171 25 -5.7471 1.98514 26 -0.0959 0.00000 27 0.1890 0.00000 28 0.5115 0.00000 29 0.5752 0.00000 30 0.9766 0.00000 31 1.0577 0.00000 32 1.1060 0.00000 33 1.1884 0.00000 34 1.3189 0.00000 35 1.5578 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.649 -16.722 -0.048 -0.027 0.009 0.061 0.033 -0.011 -16.722 20.516 0.061 0.034 -0.011 -0.077 -0.043 0.014 -0.048 0.061 -10.228 0.009 -0.045 12.631 -0.012 0.060 -0.027 0.034 0.009 -10.211 0.053 -0.012 12.607 -0.070 0.009 -0.011 -0.045 0.053 -10.303 0.060 -0.070 12.731 0.061 -0.077 12.631 -0.012 0.060 -15.516 0.017 -0.080 0.033 -0.043 -0.012 12.607 -0.070 0.017 -15.485 0.095 -0.011 0.014 0.060 -0.070 12.731 -0.080 0.095 -15.651 total augmentation occupancy for first ion, spin component: 1 2.988 0.560 0.167 0.089 -0.033 0.068 0.036 -0.013 0.560 0.138 0.159 0.086 -0.029 0.031 0.017 -0.006 0.167 0.159 2.279 -0.024 0.087 0.295 -0.014 0.062 0.089 0.086 -0.024 2.262 -0.095 -0.014 0.274 -0.071 -0.033 -0.029 0.087 -0.095 2.433 0.062 -0.071 0.400 0.068 0.031 0.295 -0.014 0.062 0.043 -0.004 0.017 0.036 0.017 -0.014 0.274 -0.071 -0.004 0.038 -0.020 -0.013 -0.006 0.062 -0.071 0.400 0.017 -0.020 0.074 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 302.74680 1226.64288 -496.92172 -67.78740 -87.66925 -515.26241 Hartree 1050.48708 1588.72812 365.98173 -53.81174 -71.24211 -368.19553 E(xc) -203.90170 -202.73639 -204.13412 0.02860 -0.05314 -0.33896 Local -1947.32496 -3351.10035 -464.34288 122.74456 156.96320 872.05163 n-local 15.75553 15.46450 16.33660 -0.38174 0.94917 1.13854 augment 8.18558 5.50363 8.04592 0.00161 -0.06224 0.31630 Kinetic 763.84836 703.02167 763.30253 1.00928 -0.39851 9.48932 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6702492 -6.9428929 -4.1988890 1.8031648 -1.5128886 -0.8011117 in kB -4.2782127 -11.1237456 -6.7273648 2.8889897 -2.4239158 -1.2835230 external PRESSURE = -7.3764410 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 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.563E+02 0.197E+03 0.801E+02 0.599E+02 -.217E+03 -.910E+02 -.349E+01 0.200E+02 0.110E+02 0.127E-04 0.238E-03 0.227E-03 -.887E+02 -.614E+02 0.383E+02 0.760E+02 0.587E+02 -.317E+02 0.128E+02 0.271E+01 -.641E+01 0.102E-02 0.229E-03 -.449E-03 0.725E+02 0.677E+02 -.173E+03 -.688E+02 -.704E+02 0.187E+03 -.394E+01 0.315E+01 -.141E+02 -.680E-04 -.866E-04 0.461E-03 0.149E+03 -.909E+02 0.116E+03 -.156E+03 0.649E+02 -.143E+03 0.712E+01 0.267E+02 0.277E+02 -.469E-03 -.194E-03 -.419E-03 0.989E+02 0.153E+03 -.127E+02 -.102E+03 -.156E+03 0.121E+02 0.254E+01 0.221E+01 0.522E+00 -.385E-03 0.407E-03 0.615E-03 -.172E+03 0.545E+02 0.535E+02 0.175E+03 -.564E+02 -.539E+02 -.351E+01 0.195E+01 0.868E+00 0.111E-02 -.153E-02 -.199E-03 0.754E+02 -.825E+02 -.159E+03 -.761E+02 0.846E+02 0.161E+03 0.103E+01 -.330E+01 -.131E+01 -.823E-04 -.109E-03 -.242E-03 -.546E+02 -.148E+03 0.512E+02 0.578E+02 0.152E+03 -.536E+02 -.356E+01 -.383E+01 0.145E+01 0.120E-03 0.227E-02 -.431E-03 0.751E+01 0.411E+02 -.304E+02 -.740E+01 -.432E+02 0.322E+02 -.394E-01 0.236E+01 -.194E+01 -.113E-04 -.341E-04 0.472E-04 0.409E+02 0.222E+02 0.296E+02 -.432E+02 -.225E+02 -.316E+02 0.224E+01 0.433E+00 0.214E+01 0.144E-04 0.322E-04 0.277E-04 -.293E+02 0.147E+02 0.443E+02 0.304E+02 -.152E+02 -.472E+02 -.114E+01 0.721E+00 0.287E+01 0.330E-04 0.100E-04 -.185E-04 -.441E+02 0.121E+02 -.259E+02 0.460E+02 -.124E+02 0.277E+02 -.210E+01 0.433E+00 -.215E+01 0.394E-04 0.125E-04 0.782E-05 0.433E+02 -.916E+01 -.310E+02 -.462E+02 0.929E+01 0.325E+02 0.289E+01 -.116E+00 -.131E+01 -.167E-04 0.273E-04 0.610E-04 -.195E+02 -.265E+02 -.439E+02 0.216E+02 0.279E+02 0.455E+02 -.225E+01 -.123E+01 -.172E+01 -.136E-04 0.528E-04 0.835E-04 0.429E+01 -.409E+02 -.517E+01 -.578E+01 0.423E+02 0.623E+01 0.161E+01 -.202E+01 -.104E+01 0.421E-04 0.209E-04 -.176E-04 -.222E+01 -.171E+02 0.461E+02 0.203E+01 0.174E+02 -.484E+02 0.497E+00 -.261E-01 0.287E+01 0.199E-05 0.103E-03 -.415E-04 -.384E+02 -.261E+02 -.886E+01 0.417E+02 0.274E+02 0.999E+01 -.278E+01 -.110E+01 -.125E+01 -.631E-04 0.364E-04 -.163E-04 0.695E+01 -.101E+03 0.125E+02 -.580E+01 0.108E+03 -.133E+02 -.126E+01 -.779E+01 0.635E+00 -.726E-04 -.416E-03 0.492E-05 ----------------------------------------------------------------------------------------------- -.664E+01 -.412E+02 -.187E+02 0.119E-12 0.568E-13 -.675E-13 0.665E+01 0.412E+02 0.187E+02 0.121E-02 0.106E-02 -.300E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74066 2.30118 4.83370 0.078142 0.308225 0.139568 5.34526 4.91457 4.66440 0.187871 0.054074 0.226102 3.07138 3.63814 6.53960 -0.290540 0.455203 0.194407 2.55878 5.83179 5.16548 -0.180644 0.753063 0.008042 3.31560 2.27506 5.67116 -0.072926 -0.356285 -0.057271 5.96315 3.38151 4.55580 -0.230857 0.037685 0.449917 2.62950 5.23432 6.70203 0.362376 -1.175825 0.028631 5.40271 6.54700 4.36554 -0.370758 -0.288779 -0.946067 3.34086 1.11056 6.62851 0.068825 0.268609 -0.163361 2.23660 2.07192 4.65748 -0.000578 0.079715 0.084828 6.50373 3.06596 3.20327 -0.034198 0.176337 0.009778 7.01584 3.17957 5.62090 -0.207944 0.146338 -0.261548 1.28097 5.29706 7.33093 0.073955 0.014258 0.103582 3.70891 5.86674 7.53160 -0.227665 0.114422 -0.102686 4.42611 7.56306 4.96493 0.124212 -0.641747 0.009901 5.16913 6.60381 2.85546 0.305884 0.313631 0.560452 6.67457 7.04251 4.90305 0.520479 0.139803 -0.118329 2.71708 6.80042 5.11673 -0.105633 -0.398727 -0.165946 ----------------------------------------------------------------------------------- total drift: 0.006670 0.019754 0.003610 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.9373611540 eV energy without entropy= -89.9524676120 energy(sigma->0) = -89.94239664 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.960 0.005 4.204 2 1.231 2.968 0.004 4.203 3 1.232 2.975 0.004 4.211 4 1.250 2.938 0.011 4.199 5 0.669 0.948 0.305 1.922 6 0.668 0.936 0.293 1.898 7 0.675 0.950 0.291 1.915 8 0.681 0.950 0.198 1.829 9 0.150 0.001 0.000 0.151 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.149 0.001 0.000 0.150 13 0.152 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.148 0.001 0.000 0.149 16 0.146 0.001 0.000 0.147 17 0.154 0.001 0.000 0.154 18 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 9.15 15.64 1.11 25.90 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): 163.182 User time (sec): 162.238 System time (sec): 0.944 Elapsed time (sec): 163.508 Maximum memory used (kb): 889312. Average memory used (kb): N/A Minor page faults: 176280 Major page faults: 0 Voluntary context switches: 4956