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 2024.09.29 20:41:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.227 0.486- 6 1.60 5 1.66 2 0.563 0.461 0.384- 8 1.60 6 1.70 3 0.331 0.357 0.668- 5 1.57 7 1.71 4 0.334 0.618 0.568- 7 1.75 5 0.332 0.230 0.576- 9 1.47 10 1.48 3 1.57 1 1.66 6 0.603 0.306 0.441- 11 1.48 12 1.48 1 1.60 2 1.70 7 0.279 0.517 0.699- 14 1.46 13 1.47 3 1.71 4 1.75 8 0.514 0.608 0.425- 17 1.43 16 1.58 2 1.60 9 0.333 0.114 0.667- 5 1.47 10 0.216 0.229 0.484- 5 1.48 11 0.665 0.235 0.327- 6 1.48 12 0.697 0.323 0.555- 6 1.48 13 0.132 0.514 0.697- 7 1.47 14 0.344 0.556 0.824- 7 1.46 15 0.345 0.814 0.389- 16 0.540 0.691 0.292- 8 1.58 17 0.590 0.676 0.525- 8 1.43 18 0.320 0.798 0.524- 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) 0.470946640 0.227449160 0.485881770 0.562819530 0.460875880 0.384028710 0.331123410 0.356969070 0.667999160 0.334450810 0.617970880 0.567601260 0.332076980 0.229593450 0.576113110 0.603437120 0.305952050 0.441194780 0.279094030 0.516877470 0.699340960 0.513511030 0.607848820 0.424874790 0.333032100 0.113824700 0.667266830 0.216428310 0.228888990 0.483605010 0.665091580 0.234976580 0.327273640 0.696597000 0.323250270 0.554976940 0.132138340 0.513767690 0.697284640 0.344287380 0.555688930 0.824101110 0.344746700 0.814275550 0.388585280 0.539723010 0.690602240 0.292444660 0.590410240 0.675908630 0.524717380 0.320171930 0.797797620 0.523767980 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) 0.47094664 0.22744916 0.48588177 0.56281953 0.46087588 0.38402871 0.33112341 0.35696907 0.66799916 0.33445081 0.61797088 0.56760126 0.33207698 0.22959345 0.57611311 0.60343712 0.30595205 0.44119478 0.27909403 0.51687747 0.69934096 0.51351103 0.60784882 0.42487479 0.33303210 0.11382470 0.66726683 0.21642831 0.22888899 0.48360501 0.66509158 0.23497658 0.32727364 0.69659700 0.32325027 0.55497694 0.13213834 0.51376769 0.69728464 0.34428738 0.55568893 0.82410111 0.34474670 0.81427555 0.38858528 0.53972301 0.69060224 0.29244466 0.59041024 0.67590863 0.52471738 0.32017193 0.79779762 0.52376798 position of ions in cartesian coordinates (Angst): 4.70946640 2.27449160 4.85881770 5.62819530 4.60875880 3.84028710 3.31123410 3.56969070 6.67999160 3.34450810 6.17970880 5.67601260 3.32076980 2.29593450 5.76113110 6.03437120 3.05952050 4.41194780 2.79094030 5.16877470 6.99340960 5.13511030 6.07848820 4.24874790 3.33032100 1.13824700 6.67266830 2.16428310 2.28888990 4.83605010 6.65091580 2.34976580 3.27273640 6.96597000 3.23250270 5.54976940 1.32138340 5.13767690 6.97284640 3.44287380 5.55688930 8.24101110 3.44746700 8.14275550 3.88585280 5.39723010 6.90602240 2.92444660 5.90410240 6.75908630 5.24717380 3.20171930 7.97797620 5.23767980 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 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 : 624 total energy-change (2. order) : 0.3625636E+03 (-0.1418508E+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 = 926.95600793 -Hartree energ DENC = -2738.05935555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.90089293 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01391702 eigenvalues EBANDS = -257.94488596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.56356032 eV energy without entropy = 362.57747734 energy(sigma->0) = 362.56819932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3552882E+03 (-0.3414819E+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 = 926.95600793 -Hartree energ DENC = -2738.05935555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.90089293 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00207359 eigenvalues EBANDS = -613.24903184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7.27540505 eV energy without entropy = 7.27333146 energy(sigma->0) = 7.27471385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9830099E+02 (-0.9768953E+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 = 926.95600793 -Hartree energ DENC = -2738.05935555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.90089293 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01328273 eigenvalues EBANDS = -711.56122608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02558005 eV energy without entropy = -91.03886278 energy(sigma->0) = -91.03000762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4726055E+01 (-0.4703151E+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 = 926.95600793 -Hartree energ DENC = -2738.05935555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.90089293 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01163026 eigenvalues EBANDS = -716.28562861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75163506 eV energy without entropy = -95.76326531 energy(sigma->0) = -95.75551181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1035258E+00 (-0.1034747E+00) number of electron 49.9999934 magnetization augmentation part 2.6493666 magnetization Broyden mixing: rms(total) = 0.21960E+01 rms(broyden)= 0.21951E+01 rms(prec ) = 0.27262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2738.05935555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.90089293 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01162955 eigenvalues EBANDS = -716.38915368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.85516083 eV energy without entropy = -95.86679038 energy(sigma->0) = -95.85903734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8574314E+01 (-0.3286923E+01) number of electron 49.9999944 magnetization augmentation part 2.0000634 magnetization Broyden mixing: rms(total) = 0.11560E+01 rms(broyden)= 0.11555E+01 rms(prec ) = 0.12896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2839.99934538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.49211294 PAW double counting = 3023.55301702 -2961.84628758 entropy T*S EENTRO = 0.02398407 eigenvalues EBANDS = -611.09548715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.28084696 eV energy without entropy = -87.30483104 energy(sigma->0) = -87.28884166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7454293E+00 (-0.2155242E+00) number of electron 49.9999942 magnetization augmentation part 1.9677429 magnetization Broyden mixing: rms(total) = 0.49948E+00 rms(broyden)= 0.49942E+00 rms(prec ) = 0.61049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 1.0002 1.4755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2855.50656568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86055848 PAW double counting = 4363.72596171 -4301.98771746 entropy T*S EENTRO = 0.01454876 eigenvalues EBANDS = -596.23336264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.53541771 eV energy without entropy = -86.54996647 energy(sigma->0) = -86.54026729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3978614E+00 (-0.6582950E-01) number of electron 49.9999943 magnetization augmentation part 1.9741991 magnetization Broyden mixing: rms(total) = 0.17858E+00 rms(broyden)= 0.17854E+00 rms(prec ) = 0.24176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 2.1156 1.0595 1.0595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2872.81735945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.19379776 PAW double counting = 5141.92447308 -5080.19763395 entropy T*S EENTRO = 0.02445846 eigenvalues EBANDS = -579.85645130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.13755628 eV energy without entropy = -86.16201474 energy(sigma->0) = -86.14570910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8238022E-01 (-0.2045929E-01) number of electron 49.9999945 magnetization augmentation part 1.9684846 magnetization Broyden mixing: rms(total) = 0.77374E-01 rms(broyden)= 0.77226E-01 rms(prec ) = 0.12115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 2.1287 1.1686 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2887.71756289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09256876 PAW double counting = 5408.64778345 -5346.95754513 entropy T*S EENTRO = 0.02362049 eigenvalues EBANDS = -565.73519987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05517607 eV energy without entropy = -86.07879656 energy(sigma->0) = -86.06304956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9404236E-02 (-0.2832528E-02) number of electron 49.9999943 magnetization augmentation part 1.9779409 magnetization Broyden mixing: rms(total) = 0.45213E-01 rms(broyden)= 0.44920E-01 rms(prec ) = 0.84933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 2.3433 1.5119 1.0310 1.0310 0.5460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2890.23909734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19042268 PAW double counting = 5409.08598426 -5347.39531461 entropy T*S EENTRO = 0.02639953 eigenvalues EBANDS = -563.30532547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.04577183 eV energy without entropy = -86.07217136 energy(sigma->0) = -86.05457167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.6119003E-02 (-0.2498323E-02) number of electron 49.9999943 magnetization augmentation part 1.9699493 magnetization Broyden mixing: rms(total) = 0.31673E-01 rms(broyden)= 0.31665E-01 rms(prec ) = 0.58886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 2.1613 2.0859 1.0191 1.0191 0.7174 0.7174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2895.99109303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.41843252 PAW double counting = 5430.52223057 -5368.84284652 entropy T*S EENTRO = 0.02539327 eigenvalues EBANDS = -557.76292875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.03965283 eV energy without entropy = -86.06504609 energy(sigma->0) = -86.04811725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.1517353E-02 (-0.8685205E-03) number of electron 49.9999944 magnetization augmentation part 1.9678528 magnetization Broyden mixing: rms(total) = 0.14975E-01 rms(broyden)= 0.14854E-01 rms(prec ) = 0.37102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.5786 2.3850 1.1216 1.1216 0.9073 0.7085 0.7085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2897.66540843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.42552461 PAW double counting = 5396.10639976 -5334.41084929 entropy T*S EENTRO = 0.02424607 eigenvalues EBANDS = -556.11224201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.04117018 eV energy without entropy = -86.06541625 energy(sigma->0) = -86.04925220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.3391058E-02 (-0.4576354E-03) number of electron 49.9999944 magnetization augmentation part 1.9719436 magnetization Broyden mixing: rms(total) = 0.13612E-01 rms(broyden)= 0.13604E-01 rms(prec ) = 0.24259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 2.5909 2.5909 1.4896 1.0354 1.0354 0.9369 0.7244 0.7244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2900.50747949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.48448922 PAW double counting = 5374.04944818 -5312.33710752 entropy T*S EENTRO = 0.02460625 eigenvalues EBANDS = -553.34967700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.04456124 eV energy without entropy = -86.06916748 energy(sigma->0) = -86.05276332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.4027349E-02 (-0.2283583E-03) number of electron 49.9999944 magnetization augmentation part 1.9701665 magnetization Broyden mixing: rms(total) = 0.57337E-02 rms(broyden)= 0.57251E-02 rms(prec ) = 0.12231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 3.7270 2.5110 2.0261 1.0476 1.0476 1.0066 0.7801 0.7801 0.7479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2902.50056540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52581754 PAW double counting = 5378.80576233 -5317.09307177 entropy T*S EENTRO = 0.02473840 eigenvalues EBANDS = -551.40242881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.04858859 eV energy without entropy = -86.07332698 energy(sigma->0) = -86.05683472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2303146E-02 (-0.4964515E-04) number of electron 49.9999944 magnetization augmentation part 1.9695085 magnetization Broyden mixing: rms(total) = 0.47725E-02 rms(broyden)= 0.47715E-02 rms(prec ) = 0.80395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6045 4.4990 2.5823 2.1775 1.1983 1.1983 1.0125 1.0125 0.8915 0.7365 0.7365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.39381301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.53641656 PAW double counting = 5382.30985881 -5320.59511190 entropy T*S EENTRO = 0.02468110 eigenvalues EBANDS = -550.52408242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05089173 eV energy without entropy = -86.07557283 energy(sigma->0) = -86.05911876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.2145804E-02 (-0.3743089E-04) number of electron 49.9999944 magnetization augmentation part 1.9700253 magnetization Broyden mixing: rms(total) = 0.20648E-02 rms(broyden)= 0.20608E-02 rms(prec ) = 0.41729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7149 5.7441 2.5318 2.3466 1.5311 1.0328 1.0328 1.3017 0.7371 0.7371 1.0126 0.8565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.64693861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.53178792 PAW double counting = 5379.77862742 -5318.06311572 entropy T*S EENTRO = 0.02462874 eigenvalues EBANDS = -550.26918640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05303754 eV energy without entropy = -86.07766627 energy(sigma->0) = -86.06124711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1360810E-02 (-0.1098068E-04) number of electron 49.9999944 magnetization augmentation part 1.9702535 magnetization Broyden mixing: rms(total) = 0.12992E-02 rms(broyden)= 0.12946E-02 rms(prec ) = 0.24755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7822 6.3732 2.9151 2.3869 1.9426 1.0784 1.0784 1.1310 1.1310 0.7363 0.7363 0.9206 0.9571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.68889180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52828434 PAW double counting = 5380.47695528 -5318.76234320 entropy T*S EENTRO = 0.02470274 eigenvalues EBANDS = -550.22426482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05439835 eV energy without entropy = -86.07910108 energy(sigma->0) = -86.06263259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.7668930E-03 (-0.5260494E-05) number of electron 49.9999944 magnetization augmentation part 1.9701438 magnetization Broyden mixing: rms(total) = 0.69282E-03 rms(broyden)= 0.69180E-03 rms(prec ) = 0.13145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8556 7.0216 3.2829 2.4496 2.1799 1.3564 1.0582 1.0582 1.2085 1.2085 0.7353 0.7353 0.9140 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.73077601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52659279 PAW double counting = 5381.36350280 -5319.64904308 entropy T*S EENTRO = 0.02466717 eigenvalues EBANDS = -550.18126803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05516524 eV energy without entropy = -86.07983241 energy(sigma->0) = -86.06338763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3999584E-03 (-0.4980364E-05) number of electron 49.9999944 magnetization augmentation part 1.9701237 magnetization Broyden mixing: rms(total) = 0.62456E-03 rms(broyden)= 0.62411E-03 rms(prec ) = 0.87892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8290 7.1860 3.4936 2.4035 2.4035 1.6088 1.1101 1.1101 1.0391 1.0391 0.7352 0.7352 1.0018 0.9041 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.68055982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52437574 PAW double counting = 5381.58369453 -5319.86895982 entropy T*S EENTRO = 0.02468087 eigenvalues EBANDS = -550.22995581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05556520 eV energy without entropy = -86.08024607 energy(sigma->0) = -86.06379215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.7548054E-04 (-0.5039239E-06) number of electron 49.9999944 magnetization augmentation part 1.9701326 magnetization Broyden mixing: rms(total) = 0.30693E-03 rms(broyden)= 0.30683E-03 rms(prec ) = 0.45139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9055 7.4860 4.0019 2.5372 2.5372 1.9785 1.3031 1.3031 1.0495 1.0495 0.7354 0.7354 1.0288 1.0288 0.9043 0.9043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.67668074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52426067 PAW double counting = 5381.44916805 -5319.73444579 entropy T*S EENTRO = 0.02468151 eigenvalues EBANDS = -550.23378349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05564068 eV energy without entropy = -86.08032219 energy(sigma->0) = -86.06386785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.5637120E-04 (-0.1612494E-05) number of electron 49.9999944 magnetization augmentation part 1.9701048 magnetization Broyden mixing: rms(total) = 0.52349E-03 rms(broyden)= 0.52314E-03 rms(prec ) = 0.67358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 7.5878 4.3856 2.6482 2.4583 1.9864 1.1812 1.1402 1.1402 0.7355 0.7355 0.8894 0.8894 1.0297 1.0297 1.0533 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.68269728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52476114 PAW double counting = 5381.34143029 -5319.62677271 entropy T*S EENTRO = 0.02468113 eigenvalues EBANDS = -550.22825873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05569705 eV energy without entropy = -86.08037818 energy(sigma->0) = -86.06392409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4669971E-05 (-0.2295777E-06) number of electron 49.9999944 magnetization augmentation part 1.9701048 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.95600793 -Hartree energ DENC = -2903.68330748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52473979 PAW double counting = 5381.29261502 -5319.57791368 entropy T*S EENTRO = 0.02467968 eigenvalues EBANDS = -550.22767417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.05570172 eV energy without entropy = -86.08038140 energy(sigma->0) = -86.06392828 -------------------------------------------------------------------------------------------------------- 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 -79.8027 2 -80.3901 3 -79.5211 4 -78.3736 5 -92.8572 6 -93.4298 7 -93.0122 8 -94.1626 9 -39.4683 10 -39.5391 11 -39.9839 12 -39.9788 13 -39.8418 14 -39.8657 15 -39.0065 16 -40.0898 17 -40.3561 18 -39.9162 E-fermi : -5.0053 XC(G=0): -2.6655 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5189 2.00000 2 -24.0127 2.00000 3 -23.4505 2.00000 4 -21.2183 2.00000 5 -14.2585 2.00000 6 -13.2706 2.00000 7 -12.3879 2.00000 8 -10.6671 2.00000 9 -10.3059 2.00000 10 -9.6343 2.00000 11 -9.5041 2.00000 12 -9.1611 2.00000 13 -8.9156 2.00000 14 -8.6483 2.00000 15 -8.3104 2.00000 16 -8.0884 2.00000 17 -7.8158 2.00000 18 -7.3571 2.00000 19 -7.1023 2.00000 20 -6.9809 2.00000 21 -6.6957 2.00000 22 -6.4380 2.00000 23 -6.0190 2.00000 24 -5.1975 2.04117 25 -5.1387 1.89558 26 -1.9489 -0.00000 27 -0.6609 -0.00000 28 0.0352 -0.00000 29 0.4642 0.00000 30 0.5816 0.00000 31 0.6507 0.00000 32 1.0812 0.00000 33 1.3217 0.00000 34 1.4559 0.00000 35 1.6381 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.5193 2.00000 2 -24.0132 2.00000 3 -23.4510 2.00000 4 -21.2188 2.00000 5 -14.2588 2.00000 6 -13.2707 2.00000 7 -12.3884 2.00000 8 -10.6666 2.00000 9 -10.3053 2.00000 10 -9.6357 2.00000 11 -9.5060 2.00000 12 -9.1605 2.00000 13 -8.9161 2.00000 14 -8.6493 2.00000 15 -8.3099 2.00000 16 -8.0896 2.00000 17 -7.8166 2.00000 18 -7.3581 2.00000 19 -7.1032 2.00000 20 -6.9831 2.00000 21 -6.6974 2.00000 22 -6.4339 2.00000 23 -6.0230 2.00000 24 -5.1996 2.04374 25 -5.1396 1.89912 26 -1.9469 -0.00000 27 -0.6624 -0.00000 28 0.1403 -0.00000 29 0.4968 0.00000 30 0.6071 0.00000 31 0.7166 0.00000 32 0.8916 0.00000 33 1.1173 0.00000 34 1.4639 0.00000 35 1.6432 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.5193 2.00000 2 -24.0132 2.00000 3 -23.4510 2.00000 4 -21.2188 2.00000 5 -14.2584 2.00000 6 -13.2707 2.00000 7 -12.3895 2.00000 8 -10.6629 2.00000 9 -10.3108 2.00000 10 -9.6289 2.00000 11 -9.5062 2.00000 12 -9.1677 2.00000 13 -8.9016 2.00000 14 -8.6484 2.00000 15 -8.3254 2.00000 16 -8.1070 2.00000 17 -7.8276 2.00000 18 -7.3583 2.00000 19 -7.0957 2.00000 20 -6.9347 2.00000 21 -6.7067 2.00000 22 -6.4409 2.00000 23 -5.9935 2.00000 24 -5.1990 2.04306 25 -5.1807 2.01437 26 -1.9361 -0.00000 27 -0.6958 -0.00000 28 0.0816 -0.00000 29 0.4549 0.00000 30 0.5184 0.00000 31 0.9863 0.00000 32 1.0289 0.00000 33 1.1865 0.00000 34 1.3109 0.00000 35 1.4667 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.5194 2.00000 2 -24.0132 2.00000 3 -23.4509 2.00000 4 -21.2188 2.00000 5 -14.2588 2.00000 6 -13.2707 2.00000 7 -12.3882 2.00000 8 -10.6672 2.00000 9 -10.3062 2.00000 10 -9.6351 2.00000 11 -9.5047 2.00000 12 -9.1606 2.00000 13 -8.9167 2.00000 14 -8.6477 2.00000 15 -8.3118 2.00000 16 -8.0897 2.00000 17 -7.8164 2.00000 18 -7.3594 2.00000 19 -7.1019 2.00000 20 -6.9811 2.00000 21 -6.6960 2.00000 22 -6.4384 2.00000 23 -6.0199 2.00000 24 -5.1996 2.04374 25 -5.1396 1.89901 26 -1.9496 -0.00000 27 -0.6700 -0.00000 28 0.1519 -0.00000 29 0.4524 0.00000 30 0.6157 0.00000 31 0.7446 0.00000 32 0.8900 0.00000 33 1.2848 0.00000 34 1.3774 0.00000 35 1.5285 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.5193 2.00000 2 -24.0132 2.00000 3 -23.4509 2.00000 4 -21.2188 2.00000 5 -14.2583 2.00000 6 -13.2707 2.00000 7 -12.3897 2.00000 8 -10.6620 2.00000 9 -10.3098 2.00000 10 -9.6299 2.00000 11 -9.5077 2.00000 12 -9.1665 2.00000 13 -8.9018 2.00000 14 -8.6486 2.00000 15 -8.3244 2.00000 16 -8.1074 2.00000 17 -7.8279 2.00000 18 -7.3583 2.00000 19 -7.0964 2.00000 20 -6.9362 2.00000 21 -6.7071 2.00000 22 -6.4360 2.00000 23 -5.9970 2.00000 24 -5.2002 2.04449 25 -5.1805 2.01404 26 -1.9342 -0.00000 27 -0.6942 -0.00000 28 0.1857 -0.00000 29 0.4661 0.00000 30 0.6792 0.00000 31 0.8758 0.00000 32 0.9185 0.00000 33 1.1152 0.00000 34 1.3356 0.00000 35 1.4073 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.5193 2.00000 2 -24.0132 2.00000 3 -23.4510 2.00000 4 -21.2188 2.00000 5 -14.2583 2.00000 6 -13.2706 2.00000 7 -12.3897 2.00000 8 -10.6627 2.00000 9 -10.3108 2.00000 10 -9.6291 2.00000 11 -9.5063 2.00000 12 -9.1668 2.00000 13 -8.9024 2.00000 14 -8.6472 2.00000 15 -8.3262 2.00000 16 -8.1078 2.00000 17 -7.8274 2.00000 18 -7.3596 2.00000 19 -7.0945 2.00000 20 -6.9345 2.00000 21 -6.7059 2.00000 22 -6.4404 2.00000 23 -5.9936 2.00000 24 -5.2001 2.04443 25 -5.1807 2.01445 26 -1.9371 -0.00000 27 -0.7042 -0.00000 28 0.1841 -0.00000 29 0.5025 0.00000 30 0.5797 0.00000 31 0.9475 0.00000 32 0.9716 0.00000 33 1.1346 0.00000 34 1.2662 0.00000 35 1.3691 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.5193 2.00000 2 -24.0132 2.00000 3 -23.4510 2.00000 4 -21.2188 2.00000 5 -14.2588 2.00000 6 -13.2707 2.00000 7 -12.3885 2.00000 8 -10.6663 2.00000 9 -10.3052 2.00000 10 -9.6359 2.00000 11 -9.5061 2.00000 12 -9.1596 2.00000 13 -8.9167 2.00000 14 -8.6481 2.00000 15 -8.3107 2.00000 16 -8.0901 2.00000 17 -7.8167 2.00000 18 -7.3598 2.00000 19 -7.1021 2.00000 20 -6.9827 2.00000 21 -6.6968 2.00000 22 -6.4336 2.00000 23 -6.0230 2.00000 24 -5.2007 2.04508 25 -5.1397 1.89923 26 -1.9481 -0.00000 27 -0.6705 -0.00000 28 0.1992 -0.00000 29 0.5138 0.00000 30 0.6656 0.00000 31 0.8081 0.00000 32 1.0538 0.00000 33 1.1574 0.00000 34 1.2016 0.00000 35 1.4024 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.5189 2.00000 2 -24.0128 2.00000 3 -23.4506 2.00000 4 -21.2184 2.00000 5 -14.2582 2.00000 6 -13.2704 2.00000 7 -12.3896 2.00000 8 -10.6616 2.00000 9 -10.3094 2.00000 10 -9.6298 2.00000 11 -9.5073 2.00000 12 -9.1654 2.00000 13 -8.9020 2.00000 14 -8.6471 2.00000 15 -8.3248 2.00000 16 -8.1080 2.00000 17 -7.8273 2.00000 18 -7.3594 2.00000 19 -7.0946 2.00000 20 -6.9356 2.00000 21 -6.7060 2.00000 22 -6.4350 2.00000 23 -5.9964 2.00000 24 -5.2005 2.04491 25 -5.1803 2.01359 26 -1.9355 -0.00000 27 -0.7010 -0.00000 28 0.2558 -0.00000 29 0.5088 0.00000 30 0.6548 0.00000 31 0.9618 0.00000 32 1.0295 0.00000 33 1.1399 0.00000 34 1.2687 0.00000 35 1.3865 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 13.697 -16.784 -0.042 -0.018 -0.006 0.053 0.022 0.008 -16.784 20.596 0.053 0.022 0.008 -0.067 -0.028 -0.010 -0.042 0.053 -10.267 0.014 -0.039 12.685 -0.019 0.052 -0.018 0.022 0.014 -10.271 0.063 -0.019 12.691 -0.084 -0.006 0.008 -0.039 0.063 -10.371 0.052 -0.084 12.825 0.053 -0.067 12.685 -0.019 0.052 -15.593 0.026 -0.070 0.022 -0.028 -0.019 12.691 -0.084 0.026 -15.600 0.113 0.008 -0.010 0.052 -0.084 12.825 -0.070 0.113 -15.780 total augmentation occupancy for first ion, spin component: 1 3.036 0.586 0.152 0.058 0.028 0.061 0.024 0.010 0.586 0.143 0.135 0.057 0.018 0.027 0.011 0.004 0.152 0.135 2.274 -0.024 0.080 0.280 -0.018 0.052 0.058 0.057 -0.024 2.308 -0.129 -0.018 0.291 -0.086 0.028 0.018 0.080 -0.129 2.489 0.052 -0.086 0.422 0.061 0.027 0.280 -0.018 0.052 0.038 -0.005 0.015 0.024 0.011 -0.018 0.291 -0.086 -0.005 0.043 -0.024 0.010 0.004 0.052 -0.086 0.422 0.015 -0.024 0.080 ------------------------ 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 -19.30571 1152.64481 -206.38518 -91.89979 -24.19183 -663.78721 Hartree 724.31624 1590.13272 589.23753 -59.28916 -37.70793 -456.18454 E(xc) -202.13112 -201.35228 -202.19241 -0.24235 -0.28425 -0.71191 Local -1284.00020 -3297.90570 -973.62322 145.37976 65.29674 1101.44269 n-local 16.42379 18.87047 20.87629 1.31919 3.75248 1.73445 augment 7.16519 6.02056 6.90195 0.31136 -0.40170 0.84174 Kinetic 743.56880 720.50390 745.75010 5.27996 -2.06437 23.52824 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4299601 -3.5524627 -11.9018783 0.8589803 4.3991399 6.8634525 in kB -10.3019363 -5.6916752 -19.0689196 1.3762388 7.0482021 10.9964680 external PRESSURE = -11.6875104 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 ----------------------------------------------------------------------------------------------- -.275E+02 0.181E+03 0.623E+02 0.248E+02 -.199E+03 -.694E+02 0.208E+01 0.168E+02 0.728E+01 -.434E-04 -.141E-02 0.106E-03 -.959E+02 -.377E+02 0.155E+03 0.101E+03 0.327E+02 -.175E+03 -.498E+01 0.387E+01 0.204E+02 0.102E-03 0.192E-04 0.633E-03 0.487E+02 0.378E+02 -.168E+03 -.402E+02 -.352E+02 0.184E+03 -.893E+01 0.423E+00 -.144E+02 0.408E-03 -.756E-03 0.239E-03 0.623E+02 -.142E+03 0.167E+02 -.638E+02 0.158E+03 -.298E+02 0.245E+01 -.176E+02 0.130E+02 -.351E-03 0.689E-03 0.855E-03 0.114E+03 0.148E+03 -.762E+00 -.117E+03 -.148E+03 0.327E+01 0.358E+01 -.120E+01 -.347E+01 0.108E-02 -.331E-03 -.349E-03 -.169E+03 0.625E+02 0.336E+02 0.171E+03 -.660E+02 -.322E+02 -.240E+01 0.428E+01 -.172E+01 -.879E-03 -.169E-02 0.897E-03 0.943E+02 -.658E+02 -.131E+03 -.956E+02 0.676E+02 0.133E+03 0.298E+01 -.195E+01 -.458E+01 -.849E-04 -.808E-04 0.389E-03 -.346E+01 -.141E+03 0.393E+02 0.167E+02 0.144E+03 -.400E+02 -.146E+02 -.923E+00 0.988E+00 -.330E-04 0.129E-02 0.331E-03 0.940E+01 0.420E+02 -.303E+02 -.935E+01 -.449E+02 0.323E+02 -.144E-01 0.252E+01 -.206E+01 0.150E-04 -.106E-03 -.401E-05 0.454E+02 0.152E+02 0.271E+02 -.480E+02 -.153E+02 -.293E+02 0.251E+01 0.136E-01 0.199E+01 0.292E-04 -.106E-03 0.490E-04 -.312E+02 0.266E+02 0.366E+02 0.326E+02 -.281E+02 -.392E+02 -.135E+01 0.160E+01 0.253E+01 -.230E-04 -.159E-03 -.111E-04 -.442E+02 0.442E+01 -.298E+02 0.463E+02 -.400E+01 0.323E+02 -.203E+01 -.349E+00 -.249E+01 -.678E-05 -.518E-04 0.146E-03 0.498E+02 -.670E+01 -.130E+02 -.534E+02 0.675E+01 0.131E+02 0.326E+01 0.864E-01 0.132E+00 -.104E-03 0.103E-04 0.110E-03 -.859E+01 -.178E+02 -.476E+02 0.102E+02 0.188E+02 0.509E+02 -.156E+01 -.898E+00 -.281E+01 0.185E-05 0.852E-04 0.318E-04 0.862E+01 -.176E+02 0.240E+02 -.913E+01 0.177E+02 -.217E+02 -.829E-01 -.173E+00 0.109E+01 0.525E-04 0.141E-03 0.279E-04 -.109E+02 -.284E+02 0.363E+02 0.105E+02 0.291E+02 -.375E+02 -.583E+00 -.142E+01 0.220E+01 0.283E-04 0.197E-03 -.470E-04 -.340E+02 -.317E+02 -.213E+02 0.364E+02 0.337E+02 0.246E+02 -.182E+01 -.176E+01 -.246E+01 0.383E-04 0.128E-03 0.738E-04 0.134E+02 -.325E+02 -.359E+01 -.129E+02 0.321E+02 0.104E+01 0.264E+00 0.961E-01 -.109E+01 0.384E-04 0.202E-03 0.454E-05 ----------------------------------------------------------------------------------------------- 0.212E+02 -.343E+01 -.146E+02 -.622E-13 -.924E-13 -.118E-12 -.212E+02 0.343E+01 0.146E+02 0.264E-03 -.194E-02 0.348E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70947 2.27449 4.85882 -0.615132 -0.436377 0.111525 5.62820 4.60876 3.84029 -0.124560 -1.193460 0.357858 3.31123 3.56969 6.67999 -0.453847 2.995231 1.681940 3.34451 6.17971 5.67601 0.927040 -1.158076 -0.066868 3.32077 2.29593 5.76113 0.119190 -1.486530 -0.956959 6.03437 3.05952 4.41195 0.197241 0.762683 -0.394662 2.79094 5.16877 6.99341 1.713672 -0.106908 -3.098364 5.13511 6.07849 4.24875 -1.340644 1.634616 0.314544 3.33032 1.13825 6.67267 0.031517 -0.364920 -0.039022 2.16428 2.28889 4.83605 -0.083537 -0.066264 -0.171916 6.65092 2.34977 3.27274 0.069642 0.022203 -0.093665 6.96597 3.23250 5.54977 0.099926 0.066646 0.090446 1.32138 5.13768 6.97285 -0.314957 0.142473 0.196790 3.44287 5.55689 8.24101 0.011506 0.131305 0.498400 3.44747 8.14276 3.88585 -0.591519 -0.119511 3.429115 5.39723 6.90602 2.92445 -1.004490 -0.719969 0.929639 5.90410 6.75909 5.24717 0.580055 0.218855 0.853184 3.20172 7.97798 5.23768 0.778897 -0.321997 -3.641986 ----------------------------------------------------------------------------------- total drift: -0.013664 -0.000666 -0.008155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -86.0557017188 eV energy without entropy= -86.0803814009 energy(sigma->0) = -86.06392828 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.987 0.005 4.228 2 1.242 2.955 0.005 4.202 3 1.236 2.984 0.005 4.225 4 1.266 2.774 0.003 4.044 5 0.678 0.994 0.340 2.013 6 0.676 0.958 0.301 1.935 7 0.677 0.903 0.243 1.823 8 0.690 0.849 0.210 1.748 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.154 0.001 0.000 0.155 15 0.109 0.000 0.000 0.109 16 0.138 0.001 0.000 0.138 17 0.157 0.001 0.000 0.157 18 0.092 0.000 0.000 0.092 -------------------------------------------------- tot 9.12 15.41 1.11 25.64 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.977 User time (sec): 159.193 System time (sec): 0.784 Elapsed time (sec): 160.145 Maximum memory used (kb): 892020. Average memory used (kb): N/A Minor page faults: 146274 Major page faults: 0 Voluntary context switches: 2371