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 00:01:23 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 0.213 0.495- 5 1.64 6 1.64 2 0.560 0.452 0.402- 6 1.64 8 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.539- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.340 0.102 0.681- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.324 0.878 0.414- 18 0.75 16 0.476 0.679 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 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) 0.472252480 0.213169480 0.494916380 0.559719770 0.451556690 0.401919870 0.328651830 0.355117050 0.675150940 0.368063330 0.584823610 0.538546370 0.336172940 0.216269970 0.586394090 0.603158500 0.299326540 0.444927450 0.296866080 0.516098730 0.669111710 0.507043300 0.599364250 0.450754870 0.339907020 0.102287050 0.681251080 0.218449650 0.209167200 0.495723900 0.658970890 0.232349850 0.324874470 0.701735450 0.306020300 0.556589590 0.150353190 0.538128150 0.655670630 0.351311660 0.576354120 0.793936550 0.323519490 0.878247470 0.413608740 0.475716480 0.678521760 0.329784870 0.611128650 0.663634700 0.535918350 0.307065470 0.852081020 0.481978110 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) 0.47225248 0.21316948 0.49491638 0.55971977 0.45155669 0.40191987 0.32865183 0.35511705 0.67515094 0.36806333 0.58482361 0.53854637 0.33617294 0.21626997 0.58639409 0.60315850 0.29932654 0.44492745 0.29686608 0.51609873 0.66911171 0.50704330 0.59936425 0.45075487 0.33990702 0.10228705 0.68125108 0.21844965 0.20916720 0.49572390 0.65897089 0.23234985 0.32487447 0.70173545 0.30602030 0.55658959 0.15035319 0.53812815 0.65567063 0.35131166 0.57635412 0.79393655 0.32351949 0.87824747 0.41360874 0.47571648 0.67852176 0.32978487 0.61112865 0.66363470 0.53591835 0.30706547 0.85208102 0.48197811 position of ions in cartesian coordinates (Angst): 4.72252480 2.13169480 4.94916380 5.59719770 4.51556690 4.01919870 3.28651830 3.55117050 6.75150940 3.68063330 5.84823610 5.38546370 3.36172940 2.16269970 5.86394090 6.03158500 2.99326540 4.44927450 2.96866080 5.16098730 6.69111710 5.07043300 5.99364250 4.50754870 3.39907020 1.02287050 6.81251080 2.18449650 2.09167200 4.95723900 6.58970890 2.32349850 3.24874470 7.01735450 3.06020300 5.56589590 1.50353190 5.38128150 6.55670630 3.51311660 5.76354120 7.93936550 3.23519490 8.78247470 4.13608740 4.75716480 6.78521760 3.29784870 6.11128650 6.63634700 5.35918350 3.07065470 8.52081020 4.81978110 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4064 (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) : 0.3748985E+03 (-0.1428230E+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 = 1081.14737485 -Hartree energ DENC = -2872.22246412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10330689 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01755142 eigenvalues EBANDS = -266.87205388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.89853315 eV energy without entropy = 374.88098174 energy(sigma->0) = 374.89268268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3723231E+03 (-0.3599536E+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 = 1081.14737485 -Hartree energ DENC = -2872.22246412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10330689 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00545646 eigenvalues EBANDS = -639.18310571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.57538636 eV energy without entropy = 2.56992990 energy(sigma->0) = 2.57356754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9933943E+02 (-0.9900138E+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 = 1081.14737485 -Hartree energ DENC = -2872.22246412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10330689 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01454959 eigenvalues EBANDS = -738.53163326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76404805 eV energy without entropy = -96.77859765 energy(sigma->0) = -96.76889792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4484536E+01 (-0.4475283E+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 = 1081.14737485 -Hartree energ DENC = -2872.22246412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10330689 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01886630 eigenvalues EBANDS = -743.02048646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24858455 eV energy without entropy = -101.26745085 energy(sigma->0) = -101.25487332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8857530E-01 (-0.8853798E-01) number of electron 49.9999977 magnetization augmentation part 2.6996039 magnetization Broyden mixing: rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01 rms(prec ) = 0.27749E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -2872.22246412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10330689 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01852970 eigenvalues EBANDS = -743.10872516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33715985 eV energy without entropy = -101.35568955 energy(sigma->0) = -101.34333641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8667565E+01 (-0.3086757E+01) number of electron 49.9999980 magnetization augmentation part 2.1317273 magnetization Broyden mixing: rms(total) = 0.11912E+01 rms(broyden)= 0.11908E+01 rms(prec ) = 0.13237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 1.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -2974.28524987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93549787 PAW double counting = 3159.34868789 -3097.74129324 entropy T*S EENTRO = 0.01752980 eigenvalues EBANDS = -637.72729341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66959491 eV energy without entropy = -92.68712471 energy(sigma->0) = -92.67543818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8695483E+00 (-0.1727247E+00) number of electron 49.9999980 magnetization augmentation part 2.0451561 magnetization Broyden mixing: rms(total) = 0.47990E+00 rms(broyden)= 0.47983E+00 rms(prec ) = 0.58397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.1144 1.4401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3000.88087305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12213183 PAW double counting = 4882.06278686 -4820.58298148 entropy T*S EENTRO = 0.01567656 eigenvalues EBANDS = -612.31931340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80004664 eV energy without entropy = -91.81572320 energy(sigma->0) = -91.80527216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3776277E+00 (-0.5443446E-01) number of electron 49.9999980 magnetization augmentation part 2.0643402 magnetization Broyden mixing: rms(total) = 0.16296E+00 rms(broyden)= 0.16295E+00 rms(prec ) = 0.22247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1951 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3016.55715824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42284234 PAW double counting = 5653.36450494 -5591.89603653 entropy T*S EENTRO = 0.01447494 eigenvalues EBANDS = -597.55357243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42241893 eV energy without entropy = -91.43689387 energy(sigma->0) = -91.42724391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8276971E-01 (-0.1312154E-01) number of electron 49.9999980 magnetization augmentation part 2.0664834 magnetization Broyden mixing: rms(total) = 0.42383E-01 rms(broyden)= 0.42361E-01 rms(prec ) = 0.86033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5869 2.4484 1.0971 1.0971 1.7050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3032.39779649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42700503 PAW double counting = 5956.49464981 -5895.07923842 entropy T*S EENTRO = 0.01446894 eigenvalues EBANDS = -582.58126412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33964922 eV energy without entropy = -91.35411816 energy(sigma->0) = -91.34447220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8937030E-02 (-0.4624973E-02) number of electron 49.9999980 magnetization augmentation part 2.0557710 magnetization Broyden mixing: rms(total) = 0.30467E-01 rms(broyden)= 0.30455E-01 rms(prec ) = 0.53501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6540 2.4927 2.4927 0.9547 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3042.50112757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82062734 PAW double counting = 5969.36108992 -5907.96049501 entropy T*S EENTRO = 0.01483799 eigenvalues EBANDS = -572.84817090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33071219 eV energy without entropy = -91.34555018 energy(sigma->0) = -91.33565819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4630284E-02 (-0.1367629E-02) number of electron 49.9999980 magnetization augmentation part 2.0634385 magnetization Broyden mixing: rms(total) = 0.15001E-01 rms(broyden)= 0.14992E-01 rms(prec ) = 0.30330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 2.8024 1.9499 1.9499 0.9500 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3043.62806757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71776272 PAW double counting = 5885.27611565 -5823.82651616 entropy T*S EENTRO = 0.01476017 eigenvalues EBANDS = -571.67192334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33534247 eV energy without entropy = -91.35010265 energy(sigma->0) = -91.34026253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2874973E-02 (-0.2984511E-03) number of electron 49.9999980 magnetization augmentation part 2.0637049 magnetization Broyden mixing: rms(total) = 0.11580E-01 rms(broyden)= 0.11579E-01 rms(prec ) = 0.19767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7816 3.6253 2.5402 2.0270 0.9905 0.9905 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3046.67089822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81964855 PAW double counting = 5904.33466176 -5842.88311692 entropy T*S EENTRO = 0.01471230 eigenvalues EBANDS = -568.73575096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33821745 eV energy without entropy = -91.35292974 energy(sigma->0) = -91.34312155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3789094E-02 (-0.1745517E-03) number of electron 49.9999980 magnetization augmentation part 2.0607822 magnetization Broyden mixing: rms(total) = 0.43887E-02 rms(broyden)= 0.43844E-02 rms(prec ) = 0.88602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8634 4.3742 2.5310 2.2179 1.4705 0.9598 1.0414 1.1563 1.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.37007487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84073837 PAW double counting = 5907.22998121 -5845.78051496 entropy T*S EENTRO = 0.01476033 eigenvalues EBANDS = -567.05942267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34200654 eV energy without entropy = -91.35676687 energy(sigma->0) = -91.34692665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3485811E-02 (-0.6025101E-04) number of electron 49.9999980 magnetization augmentation part 2.0607603 magnetization Broyden mixing: rms(total) = 0.32229E-02 rms(broyden)= 0.32211E-02 rms(prec ) = 0.53383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 5.5346 2.6570 2.3744 1.5730 0.9202 1.0836 1.0836 1.0761 1.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.93098231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84389437 PAW double counting = 5912.33693458 -5850.88757848 entropy T*S EENTRO = 0.01479311 eigenvalues EBANDS = -566.50507967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34549235 eV energy without entropy = -91.36028546 energy(sigma->0) = -91.35042339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1411288E-02 (-0.1479700E-04) number of electron 49.9999980 magnetization augmentation part 2.0601834 magnetization Broyden mixing: rms(total) = 0.34960E-02 rms(broyden)= 0.34956E-02 rms(prec ) = 0.48366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9516 6.0001 2.7167 2.2410 1.8978 1.2419 1.2419 0.9528 0.9528 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3049.15396844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84953861 PAW double counting = 5913.87755691 -5852.43025749 entropy T*S EENTRO = 0.01477323 eigenvalues EBANDS = -566.28707250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34690364 eV energy without entropy = -91.36167687 energy(sigma->0) = -91.35182805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1283127E-02 (-0.3420278E-04) number of electron 49.9999980 magnetization augmentation part 2.0613390 magnetization Broyden mixing: rms(total) = 0.20019E-02 rms(broyden)= 0.19995E-02 rms(prec ) = 0.28035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0010 6.8695 3.1872 2.5140 1.9868 1.1264 0.9608 0.9836 1.1479 1.1479 1.0434 1.0434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.97586040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83422488 PAW double counting = 5905.75897686 -5844.30869921 entropy T*S EENTRO = 0.01473352 eigenvalues EBANDS = -566.45408846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34818677 eV energy without entropy = -91.36292028 energy(sigma->0) = -91.35309794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3057348E-03 (-0.4605420E-05) number of electron 49.9999980 magnetization augmentation part 2.0613036 magnetization Broyden mixing: rms(total) = 0.13282E-02 rms(broyden)= 0.13280E-02 rms(prec ) = 0.17542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9474 6.9886 3.2562 2.5178 2.1355 1.0681 1.0681 1.3383 1.1379 1.1379 0.9217 0.9217 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.99562601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83492069 PAW double counting = 5907.49171128 -5846.04211221 entropy T*S EENTRO = 0.01475313 eigenvalues EBANDS = -566.43466543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34849250 eV energy without entropy = -91.36324563 energy(sigma->0) = -91.35341021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2260526E-03 (-0.4856009E-05) number of electron 49.9999980 magnetization augmentation part 2.0613828 magnetization Broyden mixing: rms(total) = 0.12669E-02 rms(broyden)= 0.12663E-02 rms(prec ) = 0.15898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0030 7.2762 3.9706 2.5222 2.4151 1.8083 1.1217 1.1217 1.0498 1.0498 0.9116 0.9116 0.9399 0.9399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.95130097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83260048 PAW double counting = 5906.96775367 -5845.51775155 entropy T*S EENTRO = 0.01476167 eigenvalues EBANDS = -566.47730789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34871855 eV energy without entropy = -91.36348022 energy(sigma->0) = -91.35363911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1254957E-03 (-0.1419718E-05) number of electron 49.9999980 magnetization augmentation part 2.0611679 magnetization Broyden mixing: rms(total) = 0.52559E-03 rms(broyden)= 0.52542E-03 rms(prec ) = 0.67848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0024 7.5911 4.2841 2.7064 2.4013 1.9058 0.9758 0.9758 1.1543 1.1543 1.0449 1.0449 0.9279 0.9279 0.9392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.96329135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83391526 PAW double counting = 5908.00601165 -5846.55653313 entropy T*S EENTRO = 0.01475917 eigenvalues EBANDS = -566.46623169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34884405 eV energy without entropy = -91.36360322 energy(sigma->0) = -91.35376377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3957427E-04 (-0.1037663E-05) number of electron 49.9999980 magnetization augmentation part 2.0610060 magnetization Broyden mixing: rms(total) = 0.17658E-03 rms(broyden)= 0.17582E-03 rms(prec ) = 0.26464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0604 7.8324 4.7219 2.7311 2.7311 1.9306 1.9306 0.9720 0.9720 1.1338 1.1338 1.0575 1.0575 0.9113 0.9113 0.8791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.97519744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83484081 PAW double counting = 5908.49895979 -5847.04970139 entropy T*S EENTRO = 0.01475554 eigenvalues EBANDS = -566.45506698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34888362 eV energy without entropy = -91.36363917 energy(sigma->0) = -91.35380214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.2798551E-04 (-0.4211705E-06) number of electron 49.9999980 magnetization augmentation part 2.0610148 magnetization Broyden mixing: rms(total) = 0.18537E-03 rms(broyden)= 0.18531E-03 rms(prec ) = 0.23040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0420 7.9227 4.9561 2.8744 2.7765 2.2239 1.8365 0.9782 0.9782 1.1605 1.1605 1.0445 1.0445 0.9605 0.9605 0.9383 0.8562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.96679230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83437881 PAW double counting = 5908.47410148 -5847.02478730 entropy T*S EENTRO = 0.01475419 eigenvalues EBANDS = -566.46309253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34891161 eV energy without entropy = -91.36366580 energy(sigma->0) = -91.35382967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3448921E-05 (-0.8021522E-07) number of electron 49.9999980 magnetization augmentation part 2.0610148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.14737485 -Hartree energ DENC = -3048.96977383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83456475 PAW double counting = 5908.47381032 -5847.02449309 entropy T*S EENTRO = 0.01475528 eigenvalues EBANDS = -566.46030452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34891506 eV energy without entropy = -91.36367033 energy(sigma->0) = -91.35383348 -------------------------------------------------------------------------------------------------------- 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 -79.6824 2 -79.7296 3 -79.7113 4 -79.7124 5 -93.1321 6 -93.1377 7 -93.1202 8 -93.1643 9 -39.6924 10 -39.6586 11 -39.7003 12 -39.6431 13 -39.6628 14 -39.6570 15 -40.3932 16 -39.7374 17 -39.6948 18 -40.4025 E-fermi : -5.7277 XC(G=0): -2.5949 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3222 2.00000 2 -23.7980 2.00000 3 -23.7868 2.00000 4 -23.2399 2.00000 5 -14.2778 2.00000 6 -13.0509 2.00000 7 -13.0294 2.00000 8 -11.0428 2.00000 9 -10.3016 2.00000 10 -9.6792 2.00000 11 -9.4179 2.00000 12 -9.2043 2.00000 13 -9.1382 2.00000 14 -8.9849 2.00000 15 -8.7873 2.00000 16 -8.4892 2.00000 17 -8.1279 2.00000 18 -7.6902 2.00000 19 -7.6004 2.00000 20 -7.1482 2.00000 21 -6.9681 2.00000 22 -6.8298 2.00000 23 -6.2429 2.00164 24 -6.1682 2.00788 25 -5.8897 1.98519 26 0.1903 0.00000 27 0.4085 0.00000 28 0.5011 0.00000 29 0.6015 0.00000 30 0.7645 0.00000 31 1.3066 0.00000 32 1.4128 0.00000 33 1.4920 0.00000 34 1.5349 0.00000 35 1.7660 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3227 2.00000 2 -23.7985 2.00000 3 -23.7873 2.00000 4 -23.2404 2.00000 5 -14.2781 2.00000 6 -13.0512 2.00000 7 -13.0298 2.00000 8 -11.0433 2.00000 9 -10.3000 2.00000 10 -9.6812 2.00000 11 -9.4176 2.00000 12 -9.2054 2.00000 13 -9.1390 2.00000 14 -8.9854 2.00000 15 -8.7873 2.00000 16 -8.4897 2.00000 17 -8.1284 2.00000 18 -7.6909 2.00000 19 -7.6014 2.00000 20 -7.1495 2.00000 21 -6.9690 2.00000 22 -6.8309 2.00000 23 -6.2403 2.00174 24 -6.1673 2.00800 25 -5.8973 2.00268 26 0.3239 0.00000 27 0.3446 0.00000 28 0.5995 0.00000 29 0.6752 0.00000 30 0.7325 0.00000 31 0.9404 0.00000 32 1.4371 0.00000 33 1.4556 0.00000 34 1.6738 0.00000 35 1.7319 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.361E+02 0.189E+03 0.584E+02 0.374E+02 -.206E+03 -.668E+02 -.119E+01 0.172E+02 0.831E+01 0.656E-04 0.136E-03 0.199E-03 -.118E+03 -.410E+02 0.167E+03 0.119E+03 0.420E+02 -.186E+03 -.161E+01 -.871E+00 0.183E+02 0.189E-03 0.167E-03 -.482E-03 0.719E+02 0.543E+02 -.190E+03 -.671E+02 -.592E+02 0.209E+03 -.479E+01 0.470E+01 -.185E+02 -.297E-04 -.139E-03 0.683E-03 0.956E+02 -.157E+03 0.218E+02 -.108E+03 0.168E+03 -.309E+02 0.131E+02 -.106E+02 0.893E+01 0.426E-04 0.184E-03 0.214E-04 0.113E+03 0.140E+03 -.266E+02 -.116E+03 -.143E+03 0.265E+02 0.245E+01 0.240E+01 0.168E+00 -.380E-03 0.422E-03 0.641E-03 -.169E+03 0.775E+02 0.412E+02 0.172E+03 -.785E+02 -.411E+02 -.335E+01 0.886E+00 -.111E+00 0.201E-03 0.688E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3489150575 eV energy without entropy= -91.3636703342 energy(sigma->0) = -91.35383348 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.236 2.976 0.005 4.216 3 1.237 2.971 0.005 4.213 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.305 1.934 6 0.672 0.957 0.307 1.936 7 0.673 0.960 0.309 1.943 8 0.673 0.955 0.303 1.931 9 0.153 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 0.154 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 156.582 User time (sec): 155.670 System time (sec): 0.912 Elapsed time (sec): 156.760 Maximum memory used (kb): 889668. Average memory used (kb): N/A Minor page faults: 168906 Major page faults: 0 Voluntary context switches: 3381