vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:46:38 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 0.232 0.496- 6 1.64 5 1.65 2 0.598 0.463 0.422- 8 1.64 6 1.65 3 0.307 0.349 0.678- 7 1.64 5 1.65 4 0.352 0.547 0.503- 8 1.64 7 1.66 5 0.333 0.218 0.581- 9 1.48 10 1.49 3 1.65 1 1.65 6 0.615 0.302 0.452- 12 1.49 11 1.49 1 1.64 2 1.65 7 0.291 0.510 0.653- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.496 0.590 0.435- 17 1.49 16 1.49 2 1.64 4 1.64 9 0.345 0.098 0.668- 5 1.48 10 0.221 0.208 0.483- 5 1.49 11 0.661 0.235 0.326- 6 1.49 12 0.714 0.288 0.563- 6 1.49 13 0.148 0.550 0.651- 7 1.49 14 0.368 0.580 0.759- 7 1.49 15 0.344 0.915 0.502- 18 0.75 16 0.470 0.638 0.296- 8 1.49 17 0.559 0.693 0.523- 8 1.49 18 0.314 0.857 0.539- 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) 0.474119550 0.231766050 0.495821220 0.598417390 0.462578190 0.422474670 0.306802910 0.348898140 0.678187120 0.352401160 0.546884910 0.503161280 0.333315650 0.217770140 0.581361770 0.615497390 0.301587710 0.451697240 0.290587410 0.510204430 0.653242370 0.495650360 0.590157760 0.434965430 0.344586220 0.098055490 0.668291470 0.221413710 0.207881850 0.482754800 0.661302420 0.235180850 0.326360050 0.713665510 0.287886360 0.562803750 0.147623110 0.550385790 0.650790480 0.368059080 0.580116610 0.759457790 0.344216400 0.915326820 0.501794010 0.469974620 0.637855430 0.295808660 0.558547880 0.692817920 0.523202940 0.313905180 0.857163380 0.538882760 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) 0.47411955 0.23176605 0.49582122 0.59841739 0.46257819 0.42247467 0.30680291 0.34889814 0.67818712 0.35240116 0.54688491 0.50316128 0.33331565 0.21777014 0.58136177 0.61549739 0.30158771 0.45169724 0.29058741 0.51020443 0.65324237 0.49565036 0.59015776 0.43496543 0.34458622 0.09805549 0.66829147 0.22141371 0.20788185 0.48275480 0.66130242 0.23518085 0.32636005 0.71366551 0.28788636 0.56280375 0.14762311 0.55038579 0.65079048 0.36805908 0.58011661 0.75945779 0.34421640 0.91532682 0.50179401 0.46997462 0.63785543 0.29580866 0.55854788 0.69281792 0.52320294 0.31390518 0.85716338 0.53888276 position of ions in cartesian coordinates (Angst): 4.74119550 2.31766050 4.95821220 5.98417390 4.62578190 4.22474670 3.06802910 3.48898140 6.78187120 3.52401160 5.46884910 5.03161280 3.33315650 2.17770140 5.81361770 6.15497390 3.01587710 4.51697240 2.90587410 5.10204430 6.53242370 4.95650360 5.90157760 4.34965430 3.44586220 0.98055490 6.68291470 2.21413710 2.07881850 4.82754800 6.61302420 2.35180850 3.26360050 7.13665510 2.87886360 5.62803750 1.47623110 5.50385790 6.50790480 3.68059080 5.80116610 7.59457790 3.44216400 9.15326820 5.01794010 4.69974620 6.37855430 2.95808660 5.58547880 6.92817920 5.23202940 3.13905180 8.57163380 5.38882760 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4065 (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) : 0.3705812E+03 (-0.1431900E+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 = 1095.52161291 -Hartree energ DENC = -2887.96408687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10826992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00084556 eigenvalues EBANDS = -269.80853160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.58123680 eV energy without entropy = 370.58208236 energy(sigma->0) = 370.58151865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3671021E+03 (-0.3548542E+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 = 1095.52161291 -Hartree energ DENC = -2887.96408687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10826992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01046883 eigenvalues EBANDS = -636.92191724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.47916555 eV energy without entropy = 3.46869672 energy(sigma->0) = 3.47567594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9996797E+02 (-0.9966983E+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 = 1095.52161291 -Hartree energ DENC = -2887.96408687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10826992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01461291 eigenvalues EBANDS = -736.89402943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.48880256 eV energy without entropy = -96.50341547 energy(sigma->0) = -96.49367353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4558558E+01 (-0.4546120E+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 = 1095.52161291 -Hartree energ DENC = -2887.96408687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10826992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01712321 eigenvalues EBANDS = -741.45509758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.04736041 eV energy without entropy = -101.06448362 energy(sigma->0) = -101.05306814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9208505E-01 (-0.9203102E-01) number of electron 49.9999981 magnetization augmentation part 2.6906752 magnetization Broyden mixing: rms(total) = 0.22568E+01 rms(broyden)= 0.22559E+01 rms(prec ) = 0.27590E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -2887.96408687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10826992 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01685263 eigenvalues EBANDS = -741.54691205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13944546 eV energy without entropy = -101.15629809 energy(sigma->0) = -101.14506300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8583637E+01 (-0.3075842E+01) number of electron 49.9999984 magnetization augmentation part 2.1214938 magnetization Broyden mixing: rms(total) = 0.11812E+01 rms(broyden)= 0.11809E+01 rms(prec ) = 0.13128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 1.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -2989.25253753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90280046 PAW double counting = 3140.98492075 -3079.35527500 entropy T*S EENTRO = 0.01636466 eigenvalues EBANDS = -637.00884620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55580876 eV energy without entropy = -92.57217342 energy(sigma->0) = -92.56126365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8390112E+00 (-0.1723445E+00) number of electron 49.9999985 magnetization augmentation part 2.0364459 magnetization Broyden mixing: rms(total) = 0.47887E+00 rms(broyden)= 0.47881E+00 rms(prec ) = 0.58247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1158 1.4374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3015.30620534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04301105 PAW double counting = 4828.07524216 -4766.56071277 entropy T*S EENTRO = 0.01438269 eigenvalues EBANDS = -612.13927949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71679760 eV energy without entropy = -91.73118028 energy(sigma->0) = -91.72159182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3708989E+00 (-0.5358400E-01) number of electron 49.9999985 magnetization augmentation part 2.0563945 magnetization Broyden mixing: rms(total) = 0.16205E+00 rms(broyden)= 0.16204E+00 rms(prec ) = 0.22110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1964 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3030.79766756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32803666 PAW double counting = 5587.62260496 -5526.11566064 entropy T*S EENTRO = 0.01304053 eigenvalues EBANDS = -597.55301678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34589872 eV energy without entropy = -91.35893925 energy(sigma->0) = -91.35024557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8133478E-01 (-0.1285636E-01) number of electron 49.9999985 magnetization augmentation part 2.0577073 magnetization Broyden mixing: rms(total) = 0.41929E-01 rms(broyden)= 0.41909E-01 rms(prec ) = 0.84625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 2.4475 1.0936 1.0936 1.6807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3046.57486333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32751982 PAW double counting = 5883.75213573 -5822.29996350 entropy T*S EENTRO = 0.01275107 eigenvalues EBANDS = -582.63890785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26456394 eV energy without entropy = -91.27731501 energy(sigma->0) = -91.26881430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8668471E-02 (-0.4179083E-02) number of electron 49.9999985 magnetization augmentation part 2.0477949 magnetization Broyden mixing: rms(total) = 0.29109E-01 rms(broyden)= 0.29098E-01 rms(prec ) = 0.52205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6495 2.4908 2.4908 0.9539 1.1561 1.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3056.29210340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70634064 PAW double counting = 5896.48610108 -5835.04667398 entropy T*S EENTRO = 0.01292032 eigenvalues EBANDS = -573.27924425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25589547 eV energy without entropy = -91.26881579 energy(sigma->0) = -91.26020224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4391926E-02 (-0.1159128E-02) number of electron 49.9999985 magnetization augmentation part 2.0543696 magnetization Broyden mixing: rms(total) = 0.14138E-01 rms(broyden)= 0.14131E-01 rms(prec ) = 0.29514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6377 2.7592 1.8978 1.8978 0.9568 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3057.73679235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62107800 PAW double counting = 5815.22738317 -5753.74330540 entropy T*S EENTRO = 0.01297009 eigenvalues EBANDS = -571.79838502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26028740 eV energy without entropy = -91.27325748 energy(sigma->0) = -91.26461076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2972464E-02 (-0.2546673E-03) number of electron 49.9999985 magnetization augmentation part 2.0543927 magnetization Broyden mixing: rms(total) = 0.97381E-02 rms(broyden)= 0.97374E-02 rms(prec ) = 0.18631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7911 3.6559 2.5285 2.0993 1.1488 1.1488 0.9781 0.9781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3060.57304002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71929184 PAW double counting = 5836.53589330 -5775.04974375 entropy T*S EENTRO = 0.01286805 eigenvalues EBANDS = -569.06529339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26325986 eV energy without entropy = -91.27612791 energy(sigma->0) = -91.26754921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3711350E-02 (-0.1520657E-03) number of electron 49.9999985 magnetization augmentation part 2.0527771 magnetization Broyden mixing: rms(total) = 0.50394E-02 rms(broyden)= 0.50369E-02 rms(prec ) = 0.94438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7597 3.7441 2.2929 2.2929 0.9401 1.1810 1.1810 1.2227 1.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3062.32465162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73596947 PAW double counting = 5833.77728915 -5772.28909814 entropy T*S EENTRO = 0.01287117 eigenvalues EBANDS = -567.33611536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26697121 eV energy without entropy = -91.27984238 energy(sigma->0) = -91.27126160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.3487455E-02 (-0.1013353E-03) number of electron 49.9999985 magnetization augmentation part 2.0535951 magnetization Broyden mixing: rms(total) = 0.48995E-02 rms(broyden)= 0.48973E-02 rms(prec ) = 0.73561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8563 5.1289 2.4765 2.4765 1.1108 1.1108 0.8977 1.2039 1.2039 1.0982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3062.71299577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73128204 PAW double counting = 5836.74375763 -5775.25603796 entropy T*S EENTRO = 0.01303210 eigenvalues EBANDS = -566.94626082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27045866 eV energy without entropy = -91.28349077 energy(sigma->0) = -91.27480270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1182947E-02 (-0.3908510E-04) number of electron 49.9999985 magnetization augmentation part 2.0522970 magnetization Broyden mixing: rms(total) = 0.37268E-02 rms(broyden)= 0.37254E-02 rms(prec ) = 0.53066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8586 5.7482 2.7274 2.0658 2.0331 1.1325 1.1325 0.9376 0.9376 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3063.09115605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74386028 PAW double counting = 5842.87353995 -5781.38926794 entropy T*S EENTRO = 0.01299284 eigenvalues EBANDS = -566.57837479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27164161 eV energy without entropy = -91.28463445 energy(sigma->0) = -91.27597256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9079765E-03 (-0.2076964E-04) number of electron 49.9999985 magnetization augmentation part 2.0524716 magnetization Broyden mixing: rms(total) = 0.13910E-02 rms(broyden)= 0.13892E-02 rms(prec ) = 0.24656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9719 6.7085 3.0832 2.5029 1.9677 1.1728 1.1728 1.2086 0.9576 0.9576 0.9794 0.9794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3063.00780172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73390053 PAW double counting = 5838.39815286 -5776.91244909 entropy T*S EENTRO = 0.01295606 eigenvalues EBANDS = -566.65407234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27254959 eV energy without entropy = -91.28550565 energy(sigma->0) = -91.27686828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8617449E-03 (-0.1136685E-04) number of electron 49.9999985 magnetization augmentation part 2.0528264 magnetization Broyden mixing: rms(total) = 0.14622E-02 rms(broyden)= 0.14616E-02 rms(prec ) = 0.19774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9744 7.0492 3.3318 2.4995 2.1888 1.4575 1.1460 1.1460 0.9830 0.9830 0.9153 0.9963 0.9963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3062.98565339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73159413 PAW double counting = 5837.25041771 -5775.76368616 entropy T*S EENTRO = 0.01294290 eigenvalues EBANDS = -566.67579063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27341133 eV energy without entropy = -91.28635423 energy(sigma->0) = -91.27772563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2621602E-03 (-0.2433672E-05) number of electron 49.9999985 magnetization augmentation part 2.0527899 magnetization Broyden mixing: rms(total) = 0.69036E-03 rms(broyden)= 0.69018E-03 rms(prec ) = 0.92197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0657 7.2939 4.1266 2.6257 2.6257 1.8231 1.0374 1.0374 1.1588 1.1588 1.0797 1.0797 0.9039 0.9039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3062.95781267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72987704 PAW double counting = 5836.58563455 -5775.09885762 entropy T*S EENTRO = 0.01296725 eigenvalues EBANDS = -566.70224616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27367349 eV energy without entropy = -91.28664075 energy(sigma->0) = -91.27799591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.1473295E-03 (-0.3609059E-05) number of electron 49.9999985 magnetization augmentation part 2.0526492 magnetization Broyden mixing: rms(total) = 0.67959E-03 rms(broyden)= 0.67904E-03 rms(prec ) = 0.86139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9838 7.4788 4.3425 2.6090 2.4541 1.8904 1.0408 1.0408 1.1464 1.1464 1.0234 1.0234 0.9459 0.8160 0.8160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3062.95098601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72994018 PAW double counting = 5836.86198586 -5775.37522437 entropy T*S EENTRO = 0.01297782 eigenvalues EBANDS = -566.70927840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27382082 eV energy without entropy = -91.28679865 energy(sigma->0) = -91.27814676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.5257101E-05 (-0.1533279E-06) number of electron 49.9999985 magnetization augmentation part 2.0526492 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.52161291 -Hartree energ DENC = -3062.95668525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73038551 PAW double counting = 5837.05569244 -5775.56902484 entropy T*S EENTRO = 0.01296997 eigenvalues EBANDS = -566.70392801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27382608 eV energy without entropy = -91.28679605 energy(sigma->0) = -91.27814940 -------------------------------------------------------------------------------------------------------- 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 -79.7014 2 -79.6573 3 -79.7659 4 -79.7260 5 -93.2038 6 -93.1149 7 -93.2311 8 -93.1147 9 -39.7435 10 -39.6590 11 -39.6282 12 -39.5855 13 -39.8269 14 -39.8121 15 -40.5561 16 -39.6435 17 -39.6237 18 -40.5469 E-fermi : -5.6747 XC(G=0): -2.5718 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.8259 2.00000 3 -23.7390 2.00000 4 -23.2431 2.00000 5 -14.2078 2.00000 6 -13.0580 2.00000 7 -12.9844 2.00000 8 -11.0262 2.00000 9 -10.3574 2.00000 10 -9.6236 2.00000 11 -9.3707 2.00000 12 -9.2817 2.00000 13 -9.1936 2.00000 14 -9.0186 2.00000 15 -8.7226 2.00000 16 -8.6391 2.00000 17 -8.1052 2.00000 18 -7.6778 2.00000 19 -7.5277 2.00000 20 -7.2109 2.00000 21 -7.0257 2.00000 22 -6.8886 2.00000 23 -6.2835 2.00015 24 -6.1537 2.00366 25 -5.8376 1.98716 26 0.1857 0.00000 27 0.3526 0.00000 28 0.5546 0.00000 29 0.5793 0.00000 30 0.7000 0.00000 31 1.1488 0.00000 32 1.3825 0.00000 33 1.5331 0.00000 34 1.5372 0.00000 35 1.7642 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3377 2.00000 2 -23.8264 2.00000 3 -23.7394 2.00000 4 -23.2437 2.00000 5 -14.2080 2.00000 6 -13.0585 2.00000 7 -12.9847 2.00000 8 -11.0267 2.00000 9 -10.3560 2.00000 10 -9.6249 2.00000 11 -9.3706 2.00000 12 -9.2824 2.00000 13 -9.1961 2.00000 14 -9.0187 2.00000 15 -8.7216 2.00000 16 -8.6403 2.00000 17 -8.1055 2.00000 18 -7.6792 2.00000 19 -7.5288 2.00000 20 -7.2110 2.00000 21 -7.0268 2.00000 22 -6.8893 2.00000 23 -6.2828 2.00015 24 -6.1549 2.00357 25 -5.8419 1.99719 26 0.2992 0.00000 27 0.3336 0.00000 28 0.5105 0.00000 29 0.7029 0.00000 30 0.7846 0.00000 31 0.9328 0.00000 32 1.2719 0.00000 33 1.5065 0.00000 34 1.5342 0.00000 35 1.7246 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3376 2.00000 2 -23.8263 2.00000 3 -23.7396 2.00000 4 -23.2437 2.00000 5 -14.2074 2.00000 6 -13.0600 2.00000 7 -12.9859 2.00000 8 -11.0262 2.00000 9 -10.2842 2.00000 10 -9.6963 2.00000 11 -9.4885 2.00000 12 -9.3390 2.00000 13 -9.1982 2.00000 14 -8.8117 2.00000 15 -8.7145 2.00000 16 -8.6318 2.00000 17 -8.1426 2.00000 18 -7.6778 2.00000 19 -7.5266 2.00000 20 -7.2062 2.00000 21 -7.0406 2.00000 22 -6.8946 2.00000 23 -6.2796 2.00016 24 -6.1533 2.00369 25 -5.8404 1.99381 26 0.2376 0.00000 27 0.2844 0.00000 28 0.5300 0.00000 29 0.5513 0.00000 30 0.9521 0.00000 31 1.0136 0.00000 32 1.3429 0.00000 33 1.5779 0.00000 34 1.7095 0.00000 35 1.8054 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3377 2.00000 2 -23.8264 2.00000 3 -23.7393 2.00000 4 -23.2438 2.00000 5 -14.2080 2.00000 6 -13.0584 2.00000 7 -12.9846 2.00000 8 -11.0268 2.00000 9 -10.3573 2.00000 10 -9.6241 2.00000 11 -9.3712 2.00000 12 -9.2822 2.00000 13 -9.1943 2.00000 14 -9.0193 2.00000 15 -8.7233 2.00000 16 -8.6389 2.00000 17 -8.1060 2.00000 18 -7.6787 2.00000 19 -7.5285 2.00000 20 -7.2119 2.00000 21 -7.0247 2.00000 22 -6.8895 2.00000 23 -6.2859 2.00014 24 -6.1537 2.00365 25 -5.8392 1.99117 26 0.2302 0.00000 27 0.4524 0.00000 28 0.5052 0.00000 29 0.7105 0.00000 30 0.7246 0.00000 31 0.7913 0.00000 32 1.3356 0.00000 33 1.4334 0.00000 34 1.7059 0.00000 35 1.7424 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3376 2.00000 2 -23.8264 2.00000 3 -23.7394 2.00000 4 -23.2437 2.00000 5 -14.2073 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---------------------------------------- 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 330.92840 1132.96904 -368.37795 -66.81433 -135.29794 -694.72563 Hartree 985.01933 1607.00571 470.93778 -50.61109 -89.23549 -451.40672 E(xc) -204.34240 -203.94965 -204.71522 0.05789 -0.17170 -0.63200 Local -1890.62462 -3300.55898 -693.39169 119.10721 217.98087 1122.50783 n-local 14.76839 14.99224 15.36139 -1.01198 0.84986 1.05450 augment 7.39908 6.95952 7.91069 0.07981 0.09392 0.74596 Kinetic 746.00100 733.09454 760.48406 -0.87524 5.75070 22.69977 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.3177534 -1.9545217 -4.2578871 -0.0677260 -0.0297776 0.2437095 in kB -5.3156293 -3.1314903 -6.8218903 -0.1085091 -0.0477090 0.3904658 external PRESSURE = -5.0896699 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 ----------------------------------------------------------------------------------------------- -.348E+02 0.175E+03 0.581E+02 0.337E+02 -.186E+03 -.659E+02 0.688E+00 0.113E+02 0.805E+01 -.283E-03 -.916E-03 -.242E-03 -.187E+03 -.676E+02 0.103E+03 0.204E+03 0.739E+02 -.112E+03 -.167E+02 -.645E+01 0.821E+01 -.212E-03 -.560E-04 -.280E-03 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----------------------------------------------------------------------------------------------- -.177E+01 -.116E+02 -.536E+01 -.107E-13 0.144E-12 0.107E-13 0.176E+01 0.116E+02 0.534E+01 -.213E-03 -.189E-02 0.310E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74120 2.31766 4.95821 -0.365634 -0.056260 0.196754 5.98417 4.62578 4.22475 -0.110540 -0.118687 0.056721 3.06803 3.48898 6.78187 0.023920 -0.206670 0.014510 3.52401 5.46885 5.03161 -0.213465 -0.011239 0.339137 3.33316 2.17770 5.81362 0.231787 0.035115 -0.238088 6.15497 3.01588 4.51697 0.108846 0.020038 -0.016418 2.90587 5.10204 6.53242 0.166271 0.244144 -0.424325 4.95650 5.90158 4.34965 0.163333 0.139023 -0.168838 3.44586 0.98055 6.68291 -0.040550 0.079616 0.046955 2.21414 2.07882 4.82755 0.086782 -0.063001 0.066664 6.61302 2.35181 3.26360 -0.008612 0.040931 0.076902 7.13666 2.87886 5.62804 0.028293 -0.064203 -0.018017 1.47623 5.50386 6.50790 -0.016818 -0.053321 0.056043 3.68059 5.80117 7.59458 -0.030140 0.031203 -0.001162 3.44216 9.15327 5.01794 -0.036920 -0.122534 0.022906 4.69975 6.37855 2.95809 -0.051965 0.051693 0.180727 5.58548 6.92818 5.23203 0.043159 -0.008025 -0.113776 3.13905 8.57163 5.38883 0.022254 0.062178 -0.076697 ----------------------------------------------------------------------------------- total drift: -0.007453 0.002497 -0.010774 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2738260801 eV energy without entropy= -91.2867960527 energy(sigma->0) = -91.27814940 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.978 0.004 4.215 2 1.237 2.973 0.005 4.215 3 1.240 2.965 0.006 4.211 4 1.239 2.962 0.005 4.206 5 0.672 0.947 0.298 1.917 6 0.671 0.954 0.309 1.934 7 0.675 0.956 0.298 1.929 8 0.674 0.955 0.305 1.934 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.158 16 0.151 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.70 1.23 26.10 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 151.097 User time (sec): 149.966 System time (sec): 1.132 Elapsed time (sec): 151.357 Maximum memory used (kb): 888108. Average memory used (kb): N/A Minor page faults: 142284 Major page faults: 0 Voluntary context switches: 3278