vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:31:49 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 0.233 0.484- 5 1.63 6 1.64 2 0.573 0.475 0.439- 8 1.62 6 1.62 3 0.306 0.353 0.665- 7 1.64 5 1.66 4 0.332 0.571 0.511- 7 1.66 8 1.71 5 0.333 0.221 0.568- 10 1.49 9 1.49 1 1.63 3 1.66 6 0.609 0.317 0.451- 11 1.47 12 1.47 2 1.62 1 1.64 7 0.284 0.516 0.659- 14 1.48 13 1.51 3 1.64 4 1.66 8 0.485 0.611 0.446- 16 1.48 17 1.52 2 1.62 4 1.71 9 0.334 0.105 0.662- 5 1.49 10 0.223 0.213 0.468- 5 1.49 11 0.661 0.278 0.319- 6 1.47 12 0.705 0.304 0.562- 6 1.47 13 0.139 0.539 0.697- 7 1.51 14 0.372 0.587 0.754- 7 1.48 15 0.396 0.815 0.508- 18 0.76 16 0.473 0.661 0.307- 8 1.48 17 0.582 0.699 0.521- 8 1.52 18 0.332 0.773 0.511- 15 0.76 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) 0.471966720 0.232758450 0.483532620 0.572907490 0.475164660 0.438758000 0.306381650 0.353267370 0.664707910 0.331765750 0.570691800 0.510855990 0.333053850 0.221415720 0.568083900 0.608856580 0.317494610 0.451009170 0.283769010 0.515797870 0.659446650 0.484551700 0.610693390 0.446066960 0.333907030 0.105402520 0.661850950 0.223170930 0.213366450 0.467738030 0.661128450 0.278376450 0.319175780 0.705246710 0.303985620 0.561735890 0.138863350 0.538672210 0.696994460 0.372107540 0.587399290 0.754044190 0.395582640 0.814678070 0.508230230 0.472654370 0.660511030 0.306873230 0.582311380 0.699412390 0.521063140 0.331860830 0.773429960 0.510890890 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) 0.47196672 0.23275845 0.48353262 0.57290749 0.47516466 0.43875800 0.30638165 0.35326737 0.66470791 0.33176575 0.57069180 0.51085599 0.33305385 0.22141572 0.56808390 0.60885658 0.31749461 0.45100917 0.28376901 0.51579787 0.65944665 0.48455170 0.61069339 0.44606696 0.33390703 0.10540252 0.66185095 0.22317093 0.21336645 0.46773803 0.66112845 0.27837645 0.31917578 0.70524671 0.30398562 0.56173589 0.13886335 0.53867221 0.69699446 0.37210754 0.58739929 0.75404419 0.39558264 0.81467807 0.50823023 0.47265437 0.66051103 0.30687323 0.58231138 0.69941239 0.52106314 0.33186083 0.77342996 0.51089089 position of ions in cartesian coordinates (Angst): 4.71966720 2.32758450 4.83532620 5.72907490 4.75164660 4.38758000 3.06381650 3.53267370 6.64707910 3.31765750 5.70691800 5.10855990 3.33053850 2.21415720 5.68083900 6.08856580 3.17494610 4.51009170 2.83769010 5.15797870 6.59446650 4.84551700 6.10693390 4.46066960 3.33907030 1.05402520 6.61850950 2.23170930 2.13366450 4.67738030 6.61128450 2.78376450 3.19175780 7.05246710 3.03985620 5.61735890 1.38863350 5.38672210 6.96994460 3.72107540 5.87399290 7.54044190 3.95582640 8.14678070 5.08230230 4.72654370 6.60511030 3.06873230 5.82311380 6.99412390 5.21063140 3.31860830 7.73429960 5.10890890 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3718538E+03 (-0.1434864E+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 = 1144.62264366 -Hartree energ DENC = -2934.80662015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49882773 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01886775 eigenvalues EBANDS = -271.16703115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.85377033 eV energy without entropy = 371.87263808 energy(sigma->0) = 371.86005958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3680763E+03 (-0.3563178E+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 = 1144.62264366 -Hartree energ DENC = -2934.80662015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49882773 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00438086 eigenvalues EBANDS = -639.26662695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.77742313 eV energy without entropy = 3.77304228 energy(sigma->0) = 3.77596285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.9985348E+02 (-0.9952373E+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 = 1144.62264366 -Hartree energ DENC = -2934.80662015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49882773 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01978824 eigenvalues EBANDS = -739.13551295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07605548 eV energy without entropy = -96.09584372 energy(sigma->0) = -96.08265156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4399825E+01 (-0.4388437E+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 = 1144.62264366 -Hartree energ DENC = -2934.80662015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49882773 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02835109 eigenvalues EBANDS = -743.54390114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.47588082 eV energy without entropy = -100.50423191 energy(sigma->0) = -100.48533118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8582580E-01 (-0.8578216E-01) number of electron 50.0000006 magnetization augmentation part 2.6975965 magnetization Broyden mixing: rms(total) = 0.22667E+01 rms(broyden)= 0.22658E+01 rms(prec ) = 0.27679E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -2934.80662015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49882773 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02806529 eigenvalues EBANDS = -743.62944115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.56170663 eV energy without entropy = -100.58977192 energy(sigma->0) = -100.57106172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8607344E+01 (-0.3067880E+01) number of electron 50.0000005 magnetization augmentation part 2.1329393 magnetization Broyden mixing: rms(total) = 0.11858E+01 rms(broyden)= 0.11855E+01 rms(prec ) = 0.13169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 1.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3036.76990198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.23108418 PAW double counting = 3152.13810129 -3090.51942480 entropy T*S EENTRO = 0.02606864 eigenvalues EBANDS = -638.31808502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.95436283 eV energy without entropy = -91.98043147 energy(sigma->0) = -91.96305238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8310354E+00 (-0.1767423E+00) number of electron 50.0000006 magnetization augmentation part 2.0416155 magnetization Broyden mixing: rms(total) = 0.48127E+00 rms(broyden)= 0.48119E+00 rms(prec ) = 0.58614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 1.1250 1.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3063.93887879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37113650 PAW double counting = 4868.44215886 -4806.95300973 entropy T*S EENTRO = 0.02348349 eigenvalues EBANDS = -612.32601264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12332745 eV energy without entropy = -91.14681095 energy(sigma->0) = -91.13115528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3768946E+00 (-0.5435177E-01) number of electron 50.0000006 magnetization augmentation part 2.0634826 magnetization Broyden mixing: rms(total) = 0.16823E+00 rms(broyden)= 0.16821E+00 rms(prec ) = 0.22929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.1888 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3079.38468142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.60245585 PAW double counting = 5605.66139588 -5544.17402259 entropy T*S EENTRO = 0.02053069 eigenvalues EBANDS = -597.72990610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74643283 eV energy without entropy = -90.76696352 energy(sigma->0) = -90.75327639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9023218E-01 (-0.1320818E-01) number of electron 50.0000006 magnetization augmentation part 2.0646680 magnetization Broyden mixing: rms(total) = 0.42312E-01 rms(broyden)= 0.42289E-01 rms(prec ) = 0.86758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 2.3740 1.0922 1.0922 1.5370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3095.82665887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62031429 PAW double counting = 5911.47766832 -5850.04718893 entropy T*S EENTRO = 0.01904436 eigenvalues EBANDS = -582.15717468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65620065 eV energy without entropy = -90.67524501 energy(sigma->0) = -90.66254877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9626952E-02 (-0.3527805E-02) number of electron 50.0000006 magnetization augmentation part 2.0563861 magnetization Broyden mixing: rms(total) = 0.28196E-01 rms(broyden)= 0.28186E-01 rms(prec ) = 0.54139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 2.4857 2.4857 0.9511 1.1472 1.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3104.67706237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96552172 PAW double counting = 5926.01651819 -5864.59645028 entropy T*S EENTRO = 0.01871496 eigenvalues EBANDS = -573.63161078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64657370 eV energy without entropy = -90.66528866 energy(sigma->0) = -90.65281202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4012806E-02 (-0.8787988E-03) number of electron 50.0000006 magnetization augmentation part 2.0614887 magnetization Broyden mixing: rms(total) = 0.13984E-01 rms(broyden)= 0.13977E-01 rms(prec ) = 0.30152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 2.6527 2.1725 0.9868 1.3086 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3107.52068214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94309117 PAW double counting = 5848.85357625 -5787.39274096 entropy T*S EENTRO = 0.01889859 eigenvalues EBANDS = -570.81052427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65058650 eV energy without entropy = -90.66948509 energy(sigma->0) = -90.65688603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2395129E-02 (-0.1760135E-03) number of electron 50.0000006 magnetization augmentation part 2.0603742 magnetization Broyden mixing: rms(total) = 0.89982E-02 rms(broyden)= 0.89972E-02 rms(prec ) = 0.20479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7343 3.4068 2.5966 1.8368 1.0011 1.0613 1.1187 1.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3109.84629208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02364615 PAW double counting = 5866.13486223 -5804.67473138 entropy T*S EENTRO = 0.01874370 eigenvalues EBANDS = -568.56700511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65298163 eV energy without entropy = -90.67172533 energy(sigma->0) = -90.65922953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.4381597E-02 (-0.1833335E-03) number of electron 50.0000006 magnetization augmentation part 2.0608774 magnetization Broyden mixing: rms(total) = 0.67421E-02 rms(broyden)= 0.67399E-02 rms(prec ) = 0.11568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6944 3.6082 2.3229 2.3229 0.9375 1.1081 1.1081 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3111.73137618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02987837 PAW double counting = 5855.91678574 -5794.44672635 entropy T*S EENTRO = 0.01855576 eigenvalues EBANDS = -566.70227543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65736323 eV energy without entropy = -90.67591899 energy(sigma->0) = -90.66354848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2077078E-02 (-0.4100451E-04) number of electron 50.0000006 magnetization augmentation part 2.0598459 magnetization Broyden mixing: rms(total) = 0.30097E-02 rms(broyden)= 0.30079E-02 rms(prec ) = 0.68171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8552 5.0732 2.6634 2.2530 0.9347 1.1059 1.1579 1.1579 1.1755 1.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.44827984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05133482 PAW double counting = 5865.08901799 -5803.62257253 entropy T*S EENTRO = 0.01873265 eigenvalues EBANDS = -566.00546825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65944031 eV energy without entropy = -90.67817296 energy(sigma->0) = -90.66568452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2970771E-02 (-0.4870789E-04) number of electron 50.0000006 magnetization augmentation part 2.0592091 magnetization Broyden mixing: rms(total) = 0.31035E-02 rms(broyden)= 0.31014E-02 rms(prec ) = 0.47570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8998 5.8418 2.7459 2.3355 1.8341 0.9559 0.9559 1.1048 1.1048 1.0596 1.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.85029943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05072985 PAW double counting = 5866.55907194 -5805.09405064 entropy T*S EENTRO = 0.01888804 eigenvalues EBANDS = -565.60454568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66241108 eV energy without entropy = -90.68129912 energy(sigma->0) = -90.66870709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1355289E-02 (-0.1091874E-04) number of electron 50.0000006 magnetization augmentation part 2.0595506 magnetization Broyden mixing: rms(total) = 0.15991E-02 rms(broyden)= 0.15989E-02 rms(prec ) = 0.26015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 6.6575 3.0762 2.5621 1.9984 1.1847 1.1847 1.1297 1.1297 1.1296 0.9216 1.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.88578931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04588314 PAW double counting = 5865.63216647 -5804.16689367 entropy T*S EENTRO = 0.01879557 eigenvalues EBANDS = -565.56572341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66376637 eV energy without entropy = -90.68256194 energy(sigma->0) = -90.67003156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.8138051E-03 (-0.2086790E-04) number of electron 50.0000006 magnetization augmentation part 2.0599729 magnetization Broyden mixing: rms(total) = 0.19780E-02 rms(broyden)= 0.19764E-02 rms(prec ) = 0.25941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0005 7.0642 3.4613 2.6014 2.0270 1.5309 1.0831 1.0831 1.1416 1.1416 0.9411 0.9653 0.9653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.81890960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04070690 PAW double counting = 5865.05193078 -5803.58597679 entropy T*S EENTRO = 0.01871266 eigenvalues EBANDS = -565.62883899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66458017 eV energy without entropy = -90.68329283 energy(sigma->0) = -90.67081773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1838025E-03 (-0.3536031E-05) number of electron 50.0000006 magnetization augmentation part 2.0599363 magnetization Broyden mixing: rms(total) = 0.11288E-02 rms(broyden)= 0.11284E-02 rms(prec ) = 0.14527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9470 7.3158 3.6550 2.6091 2.1356 1.4958 1.0463 1.0463 0.9225 0.8750 1.1052 1.1052 0.9997 0.9997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.78996278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03952487 PAW double counting = 5864.19725931 -5802.73117646 entropy T*S EENTRO = 0.01881265 eigenvalues EBANDS = -565.65701641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66476398 eV energy without entropy = -90.68357662 energy(sigma->0) = -90.67103486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.5640042E-04 (-0.2759009E-05) number of electron 50.0000006 magnetization augmentation part 2.0599142 magnetization Broyden mixing: rms(total) = 0.65957E-03 rms(broyden)= 0.65895E-03 rms(prec ) = 0.85981E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9529 7.4429 4.0198 2.4823 2.4293 1.7171 1.1380 1.1380 1.1045 1.1045 0.9081 0.9750 0.9750 0.9531 0.9531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.78334794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03901882 PAW double counting = 5864.08042781 -5802.61427458 entropy T*S EENTRO = 0.01882275 eigenvalues EBANDS = -565.66326209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66482038 eV energy without entropy = -90.68364312 energy(sigma->0) = -90.67109462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.8583380E-04 (-0.1140964E-05) number of electron 50.0000006 magnetization augmentation part 2.0598386 magnetization Broyden mixing: rms(total) = 0.29529E-03 rms(broyden)= 0.29505E-03 rms(prec ) = 0.41435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9855 7.6438 4.4545 2.6553 2.6553 1.8557 0.9833 0.9833 1.1449 1.1449 1.1377 1.1377 1.1586 1.0239 0.9043 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.76721602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03859027 PAW double counting = 5864.19803830 -5802.73196371 entropy T*S EENTRO = 0.01881097 eigenvalues EBANDS = -565.67896086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66490621 eV energy without entropy = -90.68371718 energy(sigma->0) = -90.67117653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3457115E-04 (-0.5145023E-06) number of electron 50.0000006 magnetization augmentation part 2.0597711 magnetization Broyden mixing: rms(total) = 0.25785E-03 rms(broyden)= 0.25774E-03 rms(prec ) = 0.33403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9882 7.7979 4.7213 2.8654 2.5709 1.8995 1.5553 0.9931 0.9931 1.1961 1.1961 1.1288 1.1288 0.9671 0.9671 0.9158 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.77669836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03932662 PAW double counting = 5864.36114481 -5802.89511435 entropy T*S EENTRO = 0.01880458 eigenvalues EBANDS = -565.67019893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66494078 eV energy without entropy = -90.68374536 energy(sigma->0) = -90.67120897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1231609E-04 (-0.1982281E-06) number of electron 50.0000006 magnetization augmentation part 2.0597397 magnetization Broyden mixing: rms(total) = 0.13078E-03 rms(broyden)= 0.13071E-03 rms(prec ) = 0.16664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9986 7.8724 4.9907 2.7999 2.7999 2.0478 1.9194 1.0033 1.0033 1.1938 1.1938 1.1531 1.1531 1.0613 1.0613 0.9349 0.9349 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.78166414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03963036 PAW double counting = 5864.33428850 -5802.86825976 entropy T*S EENTRO = 0.01880257 eigenvalues EBANDS = -565.66554547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66495310 eV energy without entropy = -90.68375566 energy(sigma->0) = -90.67122062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.4118495E-05 (-0.1042526E-06) number of electron 50.0000006 magnetization augmentation part 2.0597397 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.62264366 -Hartree energ DENC = -3112.77907156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03941349 PAW double counting = 5864.15162166 -5802.68552760 entropy T*S EENTRO = 0.01880303 eigenvalues EBANDS = -565.66799110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66495722 eV energy without entropy = -90.68376025 energy(sigma->0) = -90.67122489 -------------------------------------------------------------------------------------------------------- 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 -79.7473 2 -79.6112 3 -79.5876 4 -79.6538 5 -93.0986 6 -93.0780 7 -93.1574 8 -93.2607 9 -39.6396 10 -39.5274 11 -39.7580 12 -39.7667 13 -39.7007 14 -39.6622 15 -40.7627 16 -39.7544 17 -39.5253 18 -40.9370 E-fermi : -5.6760 XC(G=0): -2.5635 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3030 2.00000 2 -23.7656 2.00000 3 -23.7236 2.00000 4 -23.1668 2.00000 5 -14.2763 2.00000 6 -13.1165 2.00000 7 -12.9270 2.00000 8 -11.1330 2.00000 9 -10.7387 2.00000 10 -9.7554 2.00000 11 -9.5993 2.00000 12 -9.3276 2.00000 13 -9.1707 2.00000 14 -8.8096 2.00000 15 -8.6778 2.00000 16 -8.3675 2.00000 17 -8.1537 2.00000 18 -7.5318 2.00000 19 -7.4377 2.00000 20 -7.1438 2.00000 21 -7.0777 2.00000 22 -6.5253 2.00000 23 -6.2145 2.00094 24 -6.0445 2.02571 25 -5.8292 1.96155 26 0.1373 0.00000 27 0.1751 0.00000 28 0.4032 0.00000 29 0.6439 0.00000 30 0.8558 0.00000 31 1.3468 0.00000 32 1.4411 0.00000 33 1.4820 0.00000 34 1.5974 0.00000 35 1.6191 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3033 2.00000 2 -23.7662 2.00000 3 -23.7241 2.00000 4 -23.1673 2.00000 5 -14.2765 2.00000 6 -13.1168 2.00000 7 -12.9275 2.00000 8 -11.1335 2.00000 9 -10.7387 2.00000 10 -9.7538 2.00000 11 -9.6004 2.00000 12 -9.3307 2.00000 13 -9.1711 2.00000 14 -8.8097 2.00000 15 -8.6776 2.00000 16 -8.3677 2.00000 17 -8.1539 2.00000 18 -7.5328 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-.245E+01 0.108E+02 0.139E+02 -.765E-03 -.592E-04 0.193E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71967 2.32758 4.83533 0.361491 -0.226061 -0.013871 5.72907 4.75165 4.38758 0.163474 -0.323929 -0.078049 3.06382 3.53267 6.64708 0.177669 -0.181011 -0.024023 3.31766 5.70692 5.10856 0.753419 0.033600 -0.458148 3.33054 2.21416 5.68084 -0.558922 0.192595 0.314266 6.08857 3.17495 4.51009 -0.322387 0.077103 -0.025088 2.83769 5.15798 6.59447 -0.112467 -0.148779 0.087613 4.84552 6.10693 4.46067 -0.150012 0.071539 0.322630 3.33907 1.05403 6.61851 0.121794 0.006618 -0.165489 2.23171 2.13366 4.67738 0.001998 -0.086707 0.040089 6.61128 2.78376 3.19176 0.144165 -0.321096 -0.145958 7.05247 3.03986 5.61736 0.206680 -0.197458 0.148895 1.38863 5.38672 6.96994 0.389474 0.123933 -0.456305 3.72108 5.87399 7.54044 0.091985 -0.077926 0.334992 3.95583 8.14678 5.08230 -0.251301 0.450066 0.032054 4.72654 6.60511 3.06873 -0.408589 0.094209 0.054813 5.82311 6.99412 5.21063 -0.724578 -0.061740 0.103639 3.31861 7.73430 5.10891 0.116106 0.575043 -0.072062 ----------------------------------------------------------------------------------- total drift: -0.022066 -0.033867 -0.007535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6649572150 eV energy without entropy= -90.6837602475 energy(sigma->0) = -90.67122489 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.982 0.005 4.222 2 1.234 3.001 0.005 4.240 3 1.237 2.969 0.005 4.211 4 1.241 2.943 0.006 4.189 5 0.671 0.954 0.307 1.932 6 0.675 0.971 0.319 1.966 7 0.673 0.954 0.301 1.927 8 0.671 0.931 0.293 1.895 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.155 12 0.154 0.001 0.000 0.154 13 0.148 0.001 0.000 0.149 14 0.154 0.001 0.000 0.155 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.149 0.001 0.000 0.149 18 0.154 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.71 1.24 26.12 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.259 User time (sec): 159.423 System time (sec): 0.836 Elapsed time (sec): 160.446 Maximum memory used (kb): 888744. Average memory used (kb): N/A Minor page faults: 145494 Major page faults: 0 Voluntary context switches: 3612