vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:34:35 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 0.472 0.215 0.494- 5 1.64 6 1.64 2 0.569 0.452 0.403- 6 1.64 8 1.64 3 0.323 0.349 0.677- 7 1.64 5 1.65 4 0.375 0.579 0.543- 7 1.64 8 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.335 0.097 0.672- 5 1.48 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.300 0.556- 6 1.49 13 0.155 0.542 0.659- 7 1.49 14 0.357 0.568 0.798- 7 1.49 15 0.318 0.910 0.429- 18 0.75 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.666 0.535- 8 1.49 18 0.284 0.857 0.471- 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) 0.472046880 0.215476790 0.493894810 0.569253080 0.451760140 0.402668210 0.322974000 0.349493470 0.676697390 0.375129010 0.578694140 0.543164450 0.333391940 0.215070270 0.581817510 0.605938690 0.297203750 0.444811790 0.299813030 0.512228150 0.672925290 0.511329180 0.597308940 0.452516640 0.334949530 0.096907060 0.671522210 0.218465790 0.211912500 0.487042180 0.659256850 0.228874380 0.324362840 0.705143160 0.300183440 0.556118850 0.154735110 0.542166270 0.659291840 0.356895230 0.568244270 0.798445870 0.317582290 0.909597440 0.429101010 0.474219540 0.674073160 0.331371290 0.614818760 0.666457400 0.534600260 0.284144020 0.856866380 0.470705220 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) 0.47204688 0.21547679 0.49389481 0.56925308 0.45176014 0.40266821 0.32297400 0.34949347 0.67669739 0.37512901 0.57869414 0.54316445 0.33339194 0.21507027 0.58181751 0.60593869 0.29720375 0.44481179 0.29981303 0.51222815 0.67292529 0.51132918 0.59730894 0.45251664 0.33494953 0.09690706 0.67152221 0.21846579 0.21191250 0.48704218 0.65925685 0.22887438 0.32436284 0.70514316 0.30018344 0.55611885 0.15473511 0.54216627 0.65929184 0.35689523 0.56824427 0.79844587 0.31758229 0.90959744 0.42910101 0.47421954 0.67407316 0.33137129 0.61481876 0.66645740 0.53460026 0.28414402 0.85686638 0.47070522 position of ions in cartesian coordinates (Angst): 4.72046880 2.15476790 4.93894810 5.69253080 4.51760140 4.02668210 3.22974000 3.49493470 6.76697390 3.75129010 5.78694140 5.43164450 3.33391940 2.15070270 5.81817510 6.05938690 2.97203750 4.44811790 2.99813030 5.12228150 6.72925290 5.11329180 5.97308940 4.52516640 3.34949530 0.96907060 6.71522210 2.18465790 2.11912500 4.87042180 6.59256850 2.28874380 3.24362840 7.05143160 3.00183440 5.56118850 1.54735110 5.42166270 6.59291840 3.56895230 5.68244270 7.98445870 3.17582290 9.09597440 4.29101010 4.74219540 6.74073160 3.31371290 6.14818760 6.66457400 5.34600260 2.84144020 8.56866380 4.70705220 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4062 (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) : 0.3740647E+03 (-0.1428099E+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 = 1067.26815195 -Hartree energ DENC = -2858.78246668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04808910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01996482 eigenvalues EBANDS = -267.21388090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.06467628 eV energy without entropy = 374.04471146 energy(sigma->0) = 374.05802134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707877E+03 (-0.3581339E+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 = 1067.26815195 -Hartree energ DENC = -2858.78246668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04808910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147642 eigenvalues EBANDS = -637.98306287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.27700591 eV energy without entropy = 3.27552949 energy(sigma->0) = 3.27651377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000108E+03 (-0.9968068E+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 = 1067.26815195 -Hartree energ DENC = -2858.78246668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04808910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01449228 eigenvalues EBANDS = -738.00686879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.73378415 eV energy without entropy = -96.74827643 energy(sigma->0) = -96.73861491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4533113E+01 (-0.4522552E+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 = 1067.26815195 -Hartree energ DENC = -2858.78246668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04808910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01809815 eigenvalues EBANDS = -742.54358807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26689756 eV energy without entropy = -101.28499570 energy(sigma->0) = -101.27293027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8877536E-01 (-0.8873479E-01) number of electron 49.9999949 magnetization augmentation part 2.7012294 magnetization Broyden mixing: rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01 rms(prec ) = 0.27734E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -2858.78246668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04808910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01774027 eigenvalues EBANDS = -742.63200555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35567292 eV energy without entropy = -101.37341319 energy(sigma->0) = -101.36158634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8675488E+01 (-0.3099269E+01) number of electron 49.9999956 magnetization augmentation part 2.1319148 magnetization Broyden mixing: rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01 rms(prec ) = 0.13229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -2960.82335220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89230424 PAW double counting = 3155.40545234 -3093.79845712 entropy T*S EENTRO = 0.01781086 eigenvalues EBANDS = -637.27724621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68018494 eV energy without entropy = -92.69799580 energy(sigma->0) = -92.68612189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8692613E+00 (-0.1721236E+00) number of electron 49.9999957 magnetization augmentation part 2.0463921 magnetization Broyden mixing: rms(total) = 0.47945E+00 rms(broyden)= 0.47939E+00 rms(prec ) = 0.58315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1128 1.4399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -2987.13783678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07272525 PAW double counting = 4869.20496811 -4807.72199916 entropy T*S EENTRO = 0.01561570 eigenvalues EBANDS = -612.14769994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81092367 eV energy without entropy = -91.82653937 energy(sigma->0) = -91.81612890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3758760E+00 (-0.5440839E-01) number of electron 49.9999957 magnetization augmentation part 2.0650861 magnetization Broyden mixing: rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00 rms(prec ) = 0.22141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1947 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3002.77197990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37996426 PAW double counting = 5639.14904239 -5577.67863668 entropy T*S EENTRO = 0.01425856 eigenvalues EBANDS = -597.43099947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43504770 eV energy without entropy = -91.44930626 energy(sigma->0) = -91.43980055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8113850E-01 (-0.1313201E-01) number of electron 49.9999957 magnetization augmentation part 2.0672887 magnetization Broyden mixing: rms(total) = 0.42298E-01 rms(broyden)= 0.42277E-01 rms(prec ) = 0.85019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 2.4335 1.0963 1.0963 1.6834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3018.48628947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38383429 PAW double counting = 5939.93862271 -5878.52119265 entropy T*S EENTRO = 0.01423256 eigenvalues EBANDS = -582.58641979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35390919 eV energy without entropy = -91.36814176 energy(sigma->0) = -91.35865338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8217629E-02 (-0.4430343E-02) number of electron 49.9999957 magnetization augmentation part 2.0567168 magnetization Broyden mixing: rms(total) = 0.29961E-01 rms(broyden)= 0.29949E-01 rms(prec ) = 0.52795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6412 2.4721 2.4721 0.9468 1.1574 1.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3028.29879695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76923719 PAW double counting = 5951.82952354 -5890.42718056 entropy T*S EENTRO = 0.01459733 eigenvalues EBANDS = -573.13637528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34569157 eV energy without entropy = -91.36028890 energy(sigma->0) = -91.35055734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4395144E-02 (-0.1188552E-02) number of electron 49.9999957 magnetization augmentation part 2.0635730 magnetization Broyden mixing: rms(total) = 0.13250E-01 rms(broyden)= 0.13242E-01 rms(prec ) = 0.29201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6558 2.7982 1.9321 1.9321 0.9505 1.1610 1.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3029.52232764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68149401 PAW double counting = 5874.67585479 -5813.22794628 entropy T*S EENTRO = 0.01453517 eigenvalues EBANDS = -571.87499991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35008671 eV energy without entropy = -91.36462188 energy(sigma->0) = -91.35493177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3216785E-02 (-0.2872987E-03) number of electron 49.9999957 magnetization augmentation part 2.0642486 magnetization Broyden mixing: rms(total) = 0.11002E-01 rms(broyden)= 0.11001E-01 rms(prec ) = 0.19166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 3.5359 2.5386 2.0114 0.9876 0.9876 1.1471 1.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3032.51130541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77762649 PAW double counting = 5889.48936933 -5828.03748333 entropy T*S EENTRO = 0.01449181 eigenvalues EBANDS = -568.98930553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35330349 eV energy without entropy = -91.36779530 energy(sigma->0) = -91.35813410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.3510442E-02 (-0.1327709E-03) number of electron 49.9999957 magnetization augmentation part 2.0620394 magnetization Broyden mixing: rms(total) = 0.42873E-02 rms(broyden)= 0.42847E-02 rms(prec ) = 0.88458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 4.2723 2.5376 2.1517 1.3736 0.9469 1.0621 1.1679 1.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.07826635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79192541 PAW double counting = 5889.62802919 -5828.17697009 entropy T*S EENTRO = 0.01453740 eigenvalues EBANDS = -567.43937265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35681394 eV energy without entropy = -91.37135134 energy(sigma->0) = -91.36165974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3263298E-02 (-0.6621776E-04) number of electron 49.9999957 magnetization augmentation part 2.0613999 magnetization Broyden mixing: rms(total) = 0.35515E-02 rms(broyden)= 0.35490E-02 rms(prec ) = 0.57725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8943 5.3902 2.6517 2.2886 1.4884 0.9235 1.0928 1.0928 1.0602 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.71669920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79898000 PAW double counting = 5895.91935455 -5834.46966246 entropy T*S EENTRO = 0.01457591 eigenvalues EBANDS = -566.80992918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36007724 eV energy without entropy = -91.37465314 energy(sigma->0) = -91.36493587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1329036E-02 (-0.1309319E-04) number of electron 49.9999957 magnetization augmentation part 2.0610539 magnetization Broyden mixing: rms(total) = 0.33082E-02 rms(broyden)= 0.33079E-02 rms(prec ) = 0.47534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9842 6.2044 2.8309 2.3227 1.9453 1.2010 1.2010 0.9517 0.9517 1.1165 1.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.89690534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80265618 PAW double counting = 5897.35281410 -5835.90438411 entropy T*S EENTRO = 0.01455621 eigenvalues EBANDS = -566.63344646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36140627 eV energy without entropy = -91.37596249 energy(sigma->0) = -91.36625834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1456520E-02 (-0.3452709E-04) number of electron 49.9999957 magnetization augmentation part 2.0621935 magnetization Broyden mixing: rms(total) = 0.18322E-02 rms(broyden)= 0.18296E-02 rms(prec ) = 0.26170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0322 6.9114 3.2642 2.5637 2.0037 1.1601 1.1601 1.2491 0.9493 0.9493 1.0715 1.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.76543464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78902964 PAW double counting = 5891.02626721 -5829.57521996 entropy T*S EENTRO = 0.01452736 eigenvalues EBANDS = -566.75533555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36286279 eV energy without entropy = -91.37739015 energy(sigma->0) = -91.36770525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3801137E-03 (-0.6925593E-05) number of electron 49.9999957 magnetization augmentation part 2.0622254 magnetization Broyden mixing: rms(total) = 0.12433E-02 rms(broyden)= 0.12428E-02 rms(prec ) = 0.16193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9928 7.0157 3.4045 2.5698 2.2059 1.6198 1.0592 1.0592 1.1297 1.1297 0.9382 0.9382 0.8434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.78148054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78941246 PAW double counting = 5891.88436581 -5830.43384833 entropy T*S EENTRO = 0.01454618 eigenvalues EBANDS = -566.73954163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36324290 eV energy without entropy = -91.37778909 energy(sigma->0) = -91.36809163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2195025E-03 (-0.3189964E-05) number of electron 49.9999957 magnetization augmentation part 2.0621219 magnetization Broyden mixing: rms(total) = 0.88494E-03 rms(broyden)= 0.88467E-03 rms(prec ) = 0.10939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0493 7.3131 4.1735 2.6536 2.4401 1.8136 1.1604 1.1604 1.0848 1.0848 0.9104 0.9104 0.9678 0.9678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.74912936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78801080 PAW double counting = 5891.18508220 -5829.73451877 entropy T*S EENTRO = 0.01454702 eigenvalues EBANDS = -566.77075744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36346241 eV energy without entropy = -91.37800943 energy(sigma->0) = -91.36831141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8328899E-04 (-0.1031246E-05) number of electron 49.9999957 magnetization augmentation part 2.0619384 magnetization Broyden mixing: rms(total) = 0.35996E-03 rms(broyden)= 0.35975E-03 rms(prec ) = 0.47885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0478 7.5907 4.3871 2.7422 2.4237 1.9047 1.0219 1.0219 1.1838 1.1838 1.1458 1.1458 0.9818 0.9818 0.9547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.75840657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78889100 PAW double counting = 5892.11954698 -5830.66933816 entropy T*S EENTRO = 0.01454704 eigenvalues EBANDS = -566.76208913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36354570 eV energy without entropy = -91.37809274 energy(sigma->0) = -91.36839471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3359851E-04 (-0.5943943E-06) number of electron 49.9999957 magnetization augmentation part 2.0618721 magnetization Broyden mixing: rms(total) = 0.15961E-03 rms(broyden)= 0.15928E-03 rms(prec ) = 0.22743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0602 7.8165 4.6484 2.6872 2.6872 1.8744 1.8744 1.0126 1.0126 1.1598 1.1598 1.1079 1.1079 0.9328 0.9328 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.76238072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78935975 PAW double counting = 5892.40193225 -5830.95177331 entropy T*S EENTRO = 0.01454351 eigenvalues EBANDS = -566.75856392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36357929 eV energy without entropy = -91.37812280 energy(sigma->0) = -91.36842713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1526349E-04 (-0.2504768E-06) number of electron 49.9999957 magnetization augmentation part 2.0618762 magnetization Broyden mixing: rms(total) = 0.19282E-03 rms(broyden)= 0.19278E-03 rms(prec ) = 0.24181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0589 7.9569 4.8252 2.7848 2.7848 2.1242 1.8637 1.0557 1.0557 1.2021 1.2021 1.1113 1.1113 0.9279 0.9279 1.0042 1.0042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.75955689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78918998 PAW double counting = 5892.43764512 -5830.98745160 entropy T*S EENTRO = 0.01454344 eigenvalues EBANDS = -566.76126775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36359456 eV energy without entropy = -91.37813800 energy(sigma->0) = -91.36844237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3355993E-05 (-0.6010214E-07) number of electron 49.9999957 magnetization augmentation part 2.0618762 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.26815195 -Hartree energ DENC = -3034.75889533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78914666 PAW double counting = 5892.40869103 -5830.95846784 entropy T*S EENTRO = 0.01454431 eigenvalues EBANDS = -566.76191989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36359791 eV energy without entropy = -91.37814222 energy(sigma->0) = -91.36844602 -------------------------------------------------------------------------------------------------------- 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 -79.7047 2 -79.7165 3 -79.7219 4 -79.7408 5 -93.1449 6 -93.1466 7 -93.1551 8 -93.1592 9 -39.6823 10 -39.6581 11 -39.6946 12 -39.6427 13 -39.6871 14 -39.6858 15 -40.4263 16 -39.6946 17 -39.6808 18 -40.4288 E-fermi : -5.7194 XC(G=0): -2.6022 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3184 2.00000 2 -23.7984 2.00000 3 -23.7911 2.00000 4 -23.2477 2.00000 5 -14.2999 2.00000 6 -13.1041 2.00000 7 -13.0211 2.00000 8 -11.0734 2.00000 9 -10.2746 2.00000 10 -9.6526 2.00000 11 -9.3799 2.00000 12 -9.1786 2.00000 13 -9.1370 2.00000 14 -9.0561 2.00000 15 -8.7974 2.00000 16 -8.5128 2.00000 17 -8.1318 2.00000 18 -7.6747 2.00000 19 -7.6280 2.00000 20 -7.1762 2.00000 21 -6.9821 2.00000 22 -6.8590 2.00000 23 -6.2177 2.00241 24 -6.1724 2.00619 25 -5.8816 1.98564 26 0.1756 0.00000 27 0.3934 0.00000 28 0.5208 0.00000 29 0.5707 0.00000 30 0.7505 0.00000 31 1.2959 0.00000 32 1.4096 0.00000 33 1.4961 0.00000 34 1.5724 0.00000 35 1.7751 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3189 2.00000 2 -23.7988 2.00000 3 -23.7916 2.00000 4 -23.2483 2.00000 5 -14.3001 2.00000 6 -13.1046 2.00000 7 -13.0213 2.00000 8 -11.0740 2.00000 9 -10.2729 2.00000 10 -9.6548 2.00000 11 -9.3797 2.00000 12 -9.1798 2.00000 13 -9.1376 2.00000 14 -9.0565 2.00000 15 -8.7976 2.00000 16 -8.5132 2.00000 17 -8.1325 2.00000 18 -7.6752 2.00000 19 -7.6291 2.00000 20 -7.1774 2.00000 21 -6.9828 2.00000 22 -6.8600 2.00000 23 -6.2152 2.00254 24 -6.1721 2.00624 25 -5.8889 2.00253 26 0.3018 0.00000 27 0.3414 0.00000 28 0.5587 0.00000 29 0.6842 0.00000 30 0.7336 0.00000 31 0.9599 0.00000 32 1.4057 0.00000 33 1.5404 0.00000 34 1.6741 0.00000 35 1.6978 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3189 2.00000 2 -23.7989 2.00000 3 -23.7916 2.00000 4 -23.2482 2.00000 5 -14.2995 2.00000 6 -13.1059 2.00000 7 -13.0216 2.00000 8 -11.0728 2.00000 9 -10.2495 2.00000 10 -9.6289 2.00000 11 -9.4611 2.00000 12 -9.2898 2.00000 13 -9.1536 2.00000 14 -8.9244 2.00000 15 -8.7363 2.00000 16 -8.5136 2.00000 17 -8.1621 2.00000 18 -7.6744 2.00000 19 -7.6283 2.00000 20 -7.1782 2.00000 21 -6.9813 2.00000 22 -6.8712 2.00000 23 -6.2183 2.00237 24 -6.1748 2.00592 25 -5.8785 1.97791 26 0.2652 0.00000 27 0.4393 0.00000 28 0.4925 0.00000 29 0.6550 0.00000 30 0.9351 0.00000 31 1.0661 0.00000 32 1.2881 0.00000 33 1.5077 0.00000 34 1.5993 0.00000 35 1.7137 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3189 2.00000 2 -23.7988 2.00000 3 -23.7916 2.00000 4 -23.2483 2.00000 5 -14.3001 2.00000 6 -13.1044 2.00000 7 -13.0214 2.00000 8 -11.0739 2.00000 9 -10.2746 2.00000 10 -9.6531 2.00000 11 -9.3803 2.00000 12 -9.1791 2.00000 13 -9.1376 2.00000 14 -9.0570 2.00000 15 -8.7978 2.00000 16 -8.5123 2.00000 17 -8.1328 2.00000 18 -7.6753 2.00000 19 -7.6290 2.00000 20 -7.1776 2.00000 21 -6.9815 2.00000 22 -6.8598 2.00000 23 -6.2182 2.00238 24 -6.1742 2.00599 25 -5.8835 1.99031 26 0.2697 0.00000 27 0.4362 0.00000 28 0.5113 0.00000 29 0.6778 0.00000 30 0.7420 0.00000 31 0.8596 0.00000 32 1.3101 0.00000 33 1.5443 0.00000 34 1.6670 0.00000 35 1.7530 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3189 2.00000 2 -23.7987 2.00000 3 -23.7916 2.00000 4 -23.2483 2.00000 5 -14.2995 2.00000 6 -13.1061 2.00000 7 -13.0216 2.00000 8 -11.0727 2.00000 9 -10.2476 2.00000 10 -9.6307 2.00000 11 -9.4606 2.00000 12 -9.2897 2.00000 13 -9.1543 2.00000 14 -8.9244 2.00000 15 -8.7360 2.00000 16 -8.5134 2.00000 17 -8.1623 2.00000 18 -7.6743 2.00000 19 -7.6284 2.00000 20 -7.1785 2.00000 21 -6.9814 2.00000 22 -6.8710 2.00000 23 -6.2158 2.00251 24 -6.1732 2.00610 25 -5.8852 1.99416 26 0.3255 0.00000 27 0.5248 0.00000 28 0.5401 0.00000 29 0.6501 0.00000 30 0.9139 0.00000 31 1.0868 0.00000 32 1.2443 0.00000 33 1.4543 0.00000 34 1.5049 0.00000 35 1.6367 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3188 2.00000 2 -23.7988 2.00000 3 -23.7917 2.00000 4 -23.2482 2.00000 5 -14.2995 2.00000 6 -13.1059 2.00000 7 -13.0215 2.00000 8 -11.0729 2.00000 9 -10.2493 2.00000 10 -9.6289 2.00000 11 -9.4610 2.00000 12 -9.2897 2.00000 13 -9.1542 2.00000 14 -8.9247 2.00000 15 -8.7362 2.00000 16 -8.5127 2.00000 17 -8.1627 2.00000 18 -7.6744 2.00000 19 -7.6284 2.00000 20 -7.1784 2.00000 21 -6.9802 2.00000 22 -6.8708 2.00000 23 -6.2181 2.00238 24 -6.1756 2.00582 25 -5.8797 1.98095 26 0.3596 0.00000 27 0.3910 0.00000 28 0.5591 0.00000 29 0.7064 0.00000 30 0.9263 0.00000 31 1.0320 0.00000 32 1.2509 0.00000 33 1.3723 0.00000 34 1.5396 0.00000 35 1.7286 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3188 2.00000 2 -23.7989 2.00000 3 -23.7914 2.00000 4 -23.2483 2.00000 5 -14.3001 2.00000 6 -13.1046 2.00000 7 -13.0213 2.00000 8 -11.0740 2.00000 9 -10.2726 2.00000 10 -9.6547 2.00000 11 -9.3797 2.00000 12 -9.1799 2.00000 13 -9.1376 2.00000 14 -9.0571 2.00000 15 -8.7975 2.00000 16 -8.5121 2.00000 17 -8.1330 2.00000 18 -7.6752 2.00000 19 -7.6292 2.00000 20 -7.1779 2.00000 21 -6.9817 2.00000 22 -6.8596 2.00000 23 -6.2150 2.00256 24 -6.1730 2.00612 25 -5.8901 2.00512 26 0.2887 0.00000 27 0.4034 0.00000 28 0.5281 0.00000 29 0.7277 0.00000 30 0.8623 0.00000 31 1.0719 0.00000 32 1.1890 0.00000 33 1.4017 0.00000 34 1.6101 0.00000 35 1.7474 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.7984 2.00000 3 -23.7912 2.00000 4 -23.2479 2.00000 5 -14.2994 2.00000 6 -13.1059 2.00000 7 -13.0213 2.00000 8 -11.0723 2.00000 9 -10.2471 2.00000 10 -9.6304 2.00000 11 -9.4601 2.00000 12 -9.2893 2.00000 13 -9.1545 2.00000 14 -8.9242 2.00000 15 -8.7357 2.00000 16 -8.5121 2.00000 17 -8.1625 2.00000 18 -7.6736 2.00000 19 -7.6279 2.00000 20 -7.1781 2.00000 21 -6.9800 2.00000 22 -6.8700 2.00000 23 -6.2150 2.00255 24 -6.1738 2.00602 25 -5.8856 1.99527 26 0.3519 0.00000 27 0.4826 0.00000 28 0.5532 0.00000 29 0.6745 0.00000 30 1.0234 0.00000 31 1.2140 0.00000 32 1.2440 0.00000 33 1.4317 0.00000 34 1.5443 0.00000 35 1.6321 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 13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003 -16.766 20.573 0.049 0.024 -0.003 -0.062 -0.031 0.004 -0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.050 -0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086 0.002 -0.003 -0.037 0.065 -10.350 0.050 -0.086 12.795 0.049 -0.062 12.661 -0.017 0.050 -15.559 0.023 -0.067 0.024 -0.031 -0.017 12.669 -0.086 0.023 -15.570 0.116 -0.003 0.004 0.050 -0.086 12.795 -0.067 0.116 -15.739 total augmentation occupancy for first ion, spin component: 1 3.015 0.576 0.135 0.065 -0.010 0.055 0.026 -0.004 0.576 0.140 0.126 0.061 -0.008 0.025 0.012 -0.002 0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051 0.065 0.061 -0.029 2.296 -0.124 -0.018 0.289 -0.088 -0.010 -0.008 0.073 -0.124 2.468 0.051 -0.088 0.415 0.055 0.025 0.276 -0.018 0.051 0.038 -0.005 0.014 0.026 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025 -0.004 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078 ------------------------ 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 116.49993 1226.56093 -275.79481 -37.50802 -40.33091 -736.18515 Hartree 816.83819 1676.25022 541.66713 -33.36532 -25.32200 -475.22125 E(xc) -204.55049 -203.96760 -204.77938 0.04908 -0.09689 -0.67251 Local -1512.46242 -3460.72866 -854.61019 72.93996 61.80200 1185.52970 n-local 14.83750 14.17228 15.22275 -0.40266 0.35727 1.03505 augment 7.63621 6.96686 7.94295 0.00259 0.05064 0.79944 Kinetic 750.51212 730.43474 759.72601 -1.82304 3.39428 24.60583 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1559049 -2.7781728 -3.0924895 -0.1074124 -0.1455974 -0.1088916 in kB -5.0563193 -4.4511255 -4.9547165 -0.1720937 -0.2332729 -0.1744637 external PRESSURE = -4.8207204 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 ----------------------------------------------------------------------------------------------- -.350E+02 0.183E+03 0.581E+02 0.361E+02 -.199E+03 -.659E+02 -.964E+00 0.159E+02 0.775E+01 0.756E-04 0.549E-04 0.103E-03 -.127E+03 -.446E+02 0.163E+03 0.131E+03 0.464E+02 -.181E+03 -.404E+01 -.171E+01 0.184E+02 0.948E-04 0.197E-03 -.365E-03 0.816E+02 0.583E+02 -.189E+03 -.790E+02 -.641E+02 0.208E+03 -.260E+01 0.583E+01 -.192E+02 -.532E-04 -.246E-04 0.395E-03 0.877E+02 -.157E+03 0.160E+02 -.996E+02 0.167E+03 -.241E+02 0.120E+02 -.946E+01 0.805E+01 -.483E-04 0.245E-03 -.220E-04 0.114E+03 0.139E+03 -.182E+02 -.116E+03 -.141E+03 0.180E+02 0.252E+01 0.244E+01 0.189E+00 -.320E-03 0.162E-03 0.405E-03 -.166E+03 0.807E+02 0.404E+02 0.169E+03 -.818E+02 -.403E+02 -.340E+01 0.110E+01 -.402E-01 0.217E-03 0.439E-03 -.193E-03 0.107E+03 -.914E+02 -.131E+03 -.108E+03 0.931E+02 0.134E+03 0.164E+01 -.167E+01 -.212E+01 0.152E-03 -.841E-04 -.731E-04 -.762E+02 -.155E+03 0.582E+02 0.777E+02 0.158E+03 -.589E+02 -.163E+01 -.308E+01 0.806E+00 -.134E-03 -.201E-03 0.136E-04 0.906E+01 0.410E+02 -.309E+02 -.902E+01 -.436E+02 0.329E+02 -.373E-01 0.257E+01 -.195E+01 -.367E-04 -.434E-04 0.468E-04 0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.762E-01 0.201E+01 -.436E-04 -.193E-05 0.166E-04 -.291E+02 0.259E+02 0.396E+02 0.303E+02 -.273E+02 -.422E+02 -.115E+01 0.148E+01 0.262E+01 0.298E-04 -.213E-05 -.548E-04 -.454E+02 0.855E+01 -.283E+02 0.475E+02 -.851E+01 0.306E+02 -.210E+01 -.608E-01 -.234E+01 0.412E-04 0.263E-04 0.295E-04 0.507E+02 -.166E+02 -.875E+01 -.538E+02 0.172E+02 0.847E+01 0.310E+01 -.643E+00 0.296E+00 -.558E-05 -.182E-05 0.341E-04 -.616E+01 -.238E+02 -.486E+02 0.737E+01 0.250E+02 0.513E+02 -.122E+01 -.120E+01 -.269E+01 0.953E-05 0.189E-04 0.315E-04 0.467E+00 -.131E+02 0.207E+02 0.179E+01 0.167E+02 -.235E+02 -.225E+01 -.354E+01 0.282E+01 0.167E-04 -.335E-04 0.324E-04 0.312E+01 -.322E+02 0.428E+02 -.393E+01 0.339E+02 -.455E+02 0.823E+00 -.168E+01 0.265E+01 0.711E-05 0.143E-04 -.187E-04 -.390E+02 -.329E+02 -.185E+02 0.411E+02 0.343E+02 0.202E+02 -.218E+01 -.147E+01 -.173E+01 -.262E-04 0.326E-05 0.379E-05 0.214E+02 0.644E+01 -.479E+01 -.237E+02 -.100E+02 0.761E+01 0.226E+01 0.357E+01 -.280E+01 0.487E-04 0.113E-04 0.133E-04 ----------------------------------------------------------------------------------------------- -.319E+01 -.846E+01 -.127E+02 -.139E-12 0.888E-13 0.400E-13 0.316E+01 0.844E+01 0.127E+02 0.247E-04 0.779E-03 0.397E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72047 2.15477 4.93895 0.056214 0.022659 -0.021922 5.69253 4.51760 4.02668 -0.023510 0.019055 0.015685 3.22974 3.49493 6.76697 0.008586 -0.059848 -0.026818 3.75129 5.78694 5.43164 0.080775 0.033696 -0.087407 3.33392 2.15070 5.81818 -0.016293 0.035277 0.040604 6.05939 2.97204 4.44812 -0.016252 -0.036349 0.017842 2.99813 5.12228 6.72925 -0.027478 0.032406 0.039329 5.11329 5.97309 4.52517 -0.069391 -0.035275 0.049339 3.34950 0.96907 6.71522 0.000131 0.004187 0.016393 2.18466 2.11912 4.87042 0.001366 -0.005323 0.007347 6.59257 2.28874 3.24363 -0.004300 -0.002420 0.002576 7.05143 3.00183 5.56119 -0.005805 -0.020136 -0.002490 1.54735 5.42166 6.59292 0.006054 -0.006633 0.007165 3.56895 5.68244 7.98446 -0.008625 -0.018057 -0.008206 3.17582 9.09597 4.29101 0.010617 0.032977 -0.027820 4.74220 6.74073 3.31371 0.018374 0.027539 -0.020145 6.14819 6.66457 5.34600 0.005671 -0.010364 -0.016698 2.84144 8.56866 4.70705 -0.016136 -0.013389 0.015228 ----------------------------------------------------------------------------------- total drift: -0.029015 -0.018177 0.017063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3635979139 eV energy without entropy= -91.3781422250 energy(sigma->0) = -91.36844602 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.235 2.976 0.005 4.216 5 0.673 0.955 0.305 1.932 6 0.671 0.955 0.306 1.933 7 0.673 0.957 0.307 1.937 8 0.672 0.954 0.305 1.931 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 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): 159.023 User time (sec): 158.211 System time (sec): 0.812 Elapsed time (sec): 159.559 Maximum memory used (kb): 892312. Average memory used (kb): N/A Minor page faults: 143138 Major page faults: 0 Voluntary context switches: 3987