vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:42:44 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 0.469 0.228 0.482- 5 1.63 6 1.64 2 0.522 0.476 0.400- 6 1.64 8 1.67 3 0.333 0.371 0.662- 5 1.63 7 1.64 4 0.336 0.613 0.577- 18 0.98 7 1.66 5 0.332 0.235 0.571- 9 1.49 10 1.49 3 1.63 1 1.63 6 0.589 0.331 0.439- 11 1.47 12 1.48 1 1.64 2 1.64 7 0.277 0.520 0.702- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.521 0.643 0.405- 17 1.49 15 1.50 16 1.50 2 1.67 9 0.331 0.120 0.665- 5 1.49 10 0.213 0.233 0.481- 5 1.49 11 0.655 0.266 0.324- 6 1.47 12 0.687 0.343 0.549- 6 1.48 13 0.129 0.526 0.703- 7 1.49 14 0.340 0.564 0.828- 7 1.48 15 0.395 0.724 0.401- 8 1.50 16 0.575 0.687 0.272- 8 1.50 17 0.595 0.690 0.526- 8 1.49 18 0.311 0.702 0.545- 4 0.98 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) 0.468758670 0.228129920 0.482058820 0.522112890 0.476080540 0.399588100 0.332729630 0.371018510 0.662283080 0.336109370 0.612501280 0.577004280 0.332288460 0.235475970 0.571371260 0.589125070 0.331086350 0.438545360 0.277012750 0.519847340 0.701607810 0.521163460 0.643199750 0.405045220 0.331396670 0.119608080 0.664605300 0.213454680 0.233052730 0.480963120 0.654791600 0.265650590 0.324032550 0.687071440 0.342999710 0.549017210 0.128630490 0.526351200 0.703320290 0.339524700 0.564137070 0.827799570 0.395183670 0.724224180 0.400741200 0.574871850 0.686850060 0.272105290 0.595117720 0.690157860 0.525512440 0.310743000 0.702146820 0.545457110 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) 0.46875867 0.22812992 0.48205882 0.52211289 0.47608054 0.39958810 0.33272963 0.37101851 0.66228308 0.33610937 0.61250128 0.57700428 0.33228846 0.23547597 0.57137126 0.58912507 0.33108635 0.43854536 0.27701275 0.51984734 0.70160781 0.52116346 0.64319975 0.40504522 0.33139667 0.11960808 0.66460530 0.21345468 0.23305273 0.48096312 0.65479160 0.26565059 0.32403255 0.68707144 0.34299971 0.54901721 0.12863049 0.52635120 0.70332029 0.33952470 0.56413707 0.82779957 0.39518367 0.72422418 0.40074120 0.57487185 0.68685006 0.27210529 0.59511772 0.69015786 0.52551244 0.31074300 0.70214682 0.54545711 position of ions in cartesian coordinates (Angst): 4.68758670 2.28129920 4.82058820 5.22112890 4.76080540 3.99588100 3.32729630 3.71018510 6.62283080 3.36109370 6.12501280 5.77004280 3.32288460 2.35475970 5.71371260 5.89125070 3.31086350 4.38545360 2.77012750 5.19847340 7.01607810 5.21163460 6.43199750 4.05045220 3.31396670 1.19608080 6.64605300 2.13454680 2.33052730 4.80963120 6.54791600 2.65650590 3.24032550 6.87071440 3.42999710 5.49017210 1.28630490 5.26351200 7.03320290 3.39524700 5.64137070 8.27799570 3.95183670 7.24224180 4.00741200 5.74871850 6.86850060 2.72105290 5.95117720 6.90157860 5.25512440 3.10743000 7.02146820 5.45457110 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3710520E+03 (-0.1431321E+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 = 1065.73466852 -Hartree energ DENC = -2858.52974265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29483702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01137216 eigenvalues EBANDS = -269.16117334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.05203538 eV energy without entropy = 371.06340753 energy(sigma->0) = 371.05582610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3662377E+03 (-0.3535351E+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 = 1065.73466852 -Hartree energ DENC = -2858.52974265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29483702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00289865 eigenvalues EBANDS = -635.41311861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.81436091 eV energy without entropy = 4.81146227 energy(sigma->0) = 4.81339470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9992490E+02 (-0.9958099E+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 = 1065.73466852 -Hartree energ DENC = -2858.52974265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29483702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02974421 eigenvalues EBANDS = -735.36486016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.11053507 eV energy without entropy = -95.14027928 energy(sigma->0) = -95.12044981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4481493E+01 (-0.4465392E+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 = 1065.73466852 -Hartree energ DENC = -2858.52974265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29483702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02882340 eigenvalues EBANDS = -739.84543232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.59202804 eV energy without entropy = -99.62085144 energy(sigma->0) = -99.60163584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8902733E-01 (-0.8898086E-01) number of electron 50.0000027 magnetization augmentation part 2.6753077 magnetization Broyden mixing: rms(total) = 0.22238E+01 rms(broyden)= 0.22227E+01 rms(prec ) = 0.27326E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -2858.52974265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29483702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02868679 eigenvalues EBANDS = -739.93432304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.68105537 eV energy without entropy = -99.70974216 energy(sigma->0) = -99.69061763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 703 total energy-change (2. order) : 0.8510381E+01 (-0.3006060E+01) number of electron 50.0000020 magnetization augmentation part 2.1173867 magnetization Broyden mixing: rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01 rms(prec ) = 0.12952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1781 1.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -2961.34224501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92886024 PAW double counting = 3102.63314785 -3041.04233965 entropy T*S EENTRO = 0.02813167 eigenvalues EBANDS = -633.74604886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17067404 eV energy without entropy = -91.19880572 energy(sigma->0) = -91.18005127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8558174E+00 (-0.1745316E+00) number of electron 50.0000020 magnetization augmentation part 2.0291521 magnetization Broyden mixing: rms(total) = 0.48345E+00 rms(broyden)= 0.48338E+00 rms(prec ) = 0.59311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 1.1261 1.4216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -2988.26441731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.01180706 PAW double counting = 4720.79523869 -4659.33065867 entropy T*S EENTRO = 0.03447653 eigenvalues EBANDS = -607.93112270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31485667 eV energy without entropy = -90.34933321 energy(sigma->0) = -90.32634885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4051158E+00 (-0.5856211E-01) number of electron 50.0000021 magnetization augmentation part 2.0524767 magnetization Broyden mixing: rms(total) = 0.16543E+00 rms(broyden)= 0.16541E+00 rms(prec ) = 0.23091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 2.1622 1.1062 1.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3003.97682660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.26048567 PAW double counting = 5449.05356311 -5387.59353176 entropy T*S EENTRO = 0.03200087 eigenvalues EBANDS = -593.05525186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90974085 eV energy without entropy = -89.94174172 energy(sigma->0) = -89.92040780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9349475E-01 (-0.1277710E-01) number of electron 50.0000022 magnetization augmentation part 2.0538103 magnetization Broyden mixing: rms(total) = 0.46537E-01 rms(broyden)= 0.46518E-01 rms(prec ) = 0.94913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.2857 1.1199 1.1199 1.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3020.05211363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24055931 PAW double counting = 5723.33273430 -5661.92557421 entropy T*S EENTRO = 0.02867102 eigenvalues EBANDS = -577.81034261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.81624610 eV energy without entropy = -89.84491712 energy(sigma->0) = -89.82580311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9792659E-02 (-0.3819894E-02) number of electron 50.0000021 magnetization augmentation part 2.0459805 magnetization Broyden mixing: rms(total) = 0.32958E-01 rms(broyden)= 0.32946E-01 rms(prec ) = 0.65704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 2.1119 2.0077 1.0789 1.0789 0.8612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3026.78232907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52369152 PAW double counting = 5751.50647412 -5690.10832936 entropy T*S EENTRO = 0.02616959 eigenvalues EBANDS = -571.34194995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.80645344 eV energy without entropy = -89.83262303 energy(sigma->0) = -89.81517664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.6253992E-03 (-0.6223061E-03) number of electron 50.0000021 magnetization augmentation part 2.0480463 magnetization Broyden mixing: rms(total) = 0.12924E-01 rms(broyden)= 0.12921E-01 rms(prec ) = 0.39483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 2.4886 2.4200 1.1112 1.1112 0.9444 0.9444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3030.06252843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57622467 PAW double counting = 5717.25201801 -5655.82788610 entropy T*S EENTRO = 0.02559090 eigenvalues EBANDS = -568.14031760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.80707884 eV energy without entropy = -89.83266974 energy(sigma->0) = -89.81560914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2297719E-02 (-0.3430341E-03) number of electron 50.0000021 magnetization augmentation part 2.0488800 magnetization Broyden mixing: rms(total) = 0.11823E-01 rms(broyden)= 0.11820E-01 rms(prec ) = 0.25520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 2.8234 2.5229 0.8743 1.2034 1.2034 1.0845 1.0845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3033.61732962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66311746 PAW double counting = 5704.26827676 -5642.82860432 entropy T*S EENTRO = 0.02469204 eigenvalues EBANDS = -564.68934860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.80937656 eV energy without entropy = -89.83406860 energy(sigma->0) = -89.81760724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.4289511E-02 (-0.2648442E-03) number of electron 50.0000021 magnetization augmentation part 2.0477475 magnetization Broyden mixing: rms(total) = 0.63839E-02 rms(broyden)= 0.63808E-02 rms(prec ) = 0.14129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7258 3.9820 2.5523 2.1698 0.8845 1.0833 1.0833 1.0255 1.0255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3035.58829465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68796122 PAW double counting = 5698.95982513 -5637.51472419 entropy T*S EENTRO = 0.02357022 eigenvalues EBANDS = -562.75182351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.81366607 eV energy without entropy = -89.83723629 energy(sigma->0) = -89.82152281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4175766E-02 (-0.1310067E-03) number of electron 50.0000021 magnetization augmentation part 2.0473120 magnetization Broyden mixing: rms(total) = 0.60772E-02 rms(broyden)= 0.60756E-02 rms(prec ) = 0.93651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 4.1909 2.6413 2.1954 1.1396 1.1396 0.9082 0.9082 1.0471 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.70657798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70068755 PAW double counting = 5702.69685103 -5641.24862761 entropy T*S EENTRO = 0.02322496 eigenvalues EBANDS = -561.65321950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.81784184 eV energy without entropy = -89.84106680 energy(sigma->0) = -89.82558349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1926087E-02 (-0.4446603E-04) number of electron 50.0000021 magnetization augmentation part 2.0476381 magnetization Broyden mixing: rms(total) = 0.25989E-02 rms(broyden)= 0.25968E-02 rms(prec ) = 0.50898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7276 4.9153 2.6856 2.2724 1.1388 1.1388 1.1415 1.1415 0.8731 0.9845 0.9845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.88024612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69702491 PAW double counting = 5699.05914286 -5637.61074812 entropy T*S EENTRO = 0.02347389 eigenvalues EBANDS = -561.47823506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.81976792 eV energy without entropy = -89.84324181 energy(sigma->0) = -89.82759255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1863586E-02 (-0.2776333E-04) number of electron 50.0000021 magnetization augmentation part 2.0477805 magnetization Broyden mixing: rms(total) = 0.28008E-02 rms(broyden)= 0.27998E-02 rms(prec ) = 0.41560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8570 5.9594 2.8757 2.4829 1.7935 1.1578 1.1578 1.1047 1.1047 0.8690 0.9607 0.9607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.92565663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69130751 PAW double counting = 5699.72110272 -5638.27288226 entropy T*S EENTRO = 0.02356481 eigenvalues EBANDS = -561.42888738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82163151 eV energy without entropy = -89.84519632 energy(sigma->0) = -89.82948645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.8591368E-03 (-0.8580208E-05) number of electron 50.0000021 magnetization augmentation part 2.0477730 magnetization Broyden mixing: rms(total) = 0.13445E-02 rms(broyden)= 0.13441E-02 rms(prec ) = 0.21006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8356 6.1451 2.9027 2.2237 2.2237 1.1501 1.1501 1.1033 1.1033 1.1787 1.0998 0.9053 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.97937299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69041289 PAW double counting = 5700.75498970 -5639.30712617 entropy T*S EENTRO = 0.02347417 eigenvalues EBANDS = -561.37468796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82249065 eV energy without entropy = -89.84596482 energy(sigma->0) = -89.83031537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4755384E-03 (-0.9180203E-05) number of electron 50.0000021 magnetization augmentation part 2.0476967 magnetization Broyden mixing: rms(total) = 0.11080E-02 rms(broyden)= 0.11069E-02 rms(prec ) = 0.15440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8851 6.7966 3.4782 2.3847 2.3847 1.1625 1.1625 1.0604 1.0604 1.1349 1.1349 0.9225 0.9119 0.9119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.96227071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68800371 PAW double counting = 5700.41219767 -5638.96443403 entropy T*S EENTRO = 0.02343310 eigenvalues EBANDS = -561.38971563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82296618 eV energy without entropy = -89.84639929 energy(sigma->0) = -89.83077722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1584311E-03 (-0.1560183E-05) number of electron 50.0000021 magnetization augmentation part 2.0476843 magnetization Broyden mixing: rms(total) = 0.62666E-03 rms(broyden)= 0.62654E-03 rms(prec ) = 0.87335E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9024 7.1471 3.6616 2.4430 2.4430 1.1764 1.1764 1.4622 1.0615 1.0615 1.1174 1.1174 0.9738 0.8963 0.8963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.96331930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68777327 PAW double counting = 5700.70349682 -5639.25579573 entropy T*S EENTRO = 0.02348930 eigenvalues EBANDS = -561.38858869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82312462 eV energy without entropy = -89.84661392 energy(sigma->0) = -89.83095438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.9645658E-04 (-0.2156215E-05) number of electron 50.0000021 magnetization augmentation part 2.0477077 magnetization Broyden mixing: rms(total) = 0.35490E-03 rms(broyden)= 0.35405E-03 rms(prec ) = 0.51060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9740 7.7085 4.3547 2.6860 2.4378 1.9620 1.1692 1.1692 1.0517 1.0517 1.1171 1.1171 1.0573 0.9180 0.9180 0.8913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.94803618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68749130 PAW double counting = 5700.78284799 -5639.33501293 entropy T*S EENTRO = 0.02350693 eigenvalues EBANDS = -561.40383789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82322107 eV energy without entropy = -89.84672800 energy(sigma->0) = -89.83105671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 446 total energy-change (2. order) :-0.5733255E-04 (-0.5838201E-06) number of electron 50.0000021 magnetization augmentation part 2.0477003 magnetization Broyden mixing: rms(total) = 0.15593E-03 rms(broyden)= 0.15578E-03 rms(prec ) = 0.22093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9586 7.8258 4.5055 2.6869 2.5016 2.1154 1.1232 1.1232 1.3171 1.0821 1.0821 1.1165 1.1165 1.0091 0.9402 0.8962 0.8962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.94419999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68770255 PAW double counting = 5701.13913344 -5639.69138740 entropy T*S EENTRO = 0.02348048 eigenvalues EBANDS = -561.40782720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82327840 eV energy without entropy = -89.84675888 energy(sigma->0) = -89.83110523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1848947E-04 (-0.3086408E-06) number of electron 50.0000021 magnetization augmentation part 2.0476877 magnetization Broyden mixing: rms(total) = 0.13693E-03 rms(broyden)= 0.13683E-03 rms(prec ) = 0.17973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9993 7.8805 4.8708 2.9349 2.4780 2.1800 2.1800 1.1466 1.1466 1.0691 1.0691 1.1155 1.1155 1.0536 1.0536 0.8848 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.94712112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68789616 PAW double counting = 5701.06242539 -5639.61469302 entropy T*S EENTRO = 0.02347926 eigenvalues EBANDS = -561.40510328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82329689 eV energy without entropy = -89.84677616 energy(sigma->0) = -89.83112332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.7671018E-05 (-0.1372446E-06) number of electron 50.0000021 magnetization augmentation part 2.0476877 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.73466852 -Hartree energ DENC = -3036.94760856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68785927 PAW double counting = 5700.90090800 -5639.45317039 entropy T*S EENTRO = 0.02348866 eigenvalues EBANDS = -561.40460126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82330457 eV energy without entropy = -89.84679323 energy(sigma->0) = -89.83113412 -------------------------------------------------------------------------------------------------------- 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 -79.5727 2 -79.4986 3 -79.7460 4 -79.7830 5 -93.0468 6 -92.9877 7 -93.1868 8 -92.6376 9 -39.5734 10 -39.5941 11 -39.5946 12 -39.5997 13 -39.8846 14 -39.8080 15 -39.4577 16 -39.1685 17 -39.5396 18 -43.9212 E-fermi : -5.6382 XC(G=0): -2.6140 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3392 2.00000 2 -23.9475 2.00000 3 -23.5967 2.00000 4 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-.242E+02 0.330E+02 0.199E+02 -.222E-03 0.884E-04 -.252E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68759 2.28130 4.82059 0.062633 -0.086950 -0.019921 5.22113 4.76081 3.99588 0.044204 0.386571 -0.044549 3.32730 3.71019 6.62283 -0.242119 0.222937 0.496009 3.36109 6.12501 5.77004 -0.368554 0.306294 0.303339 3.32288 2.35476 5.71371 -0.256886 -0.301905 0.051249 5.89125 3.31086 4.38545 -0.259740 0.208780 -0.077701 2.77013 5.19847 7.01608 0.297844 0.157417 -0.607441 5.21163 6.43200 4.05045 0.042412 -0.066708 -0.354905 3.31397 1.19608 6.64605 -0.008972 -0.053570 -0.033951 2.13455 2.33053 4.80963 0.040547 0.032016 0.034427 6.54792 2.65651 3.24033 0.084668 0.085243 -0.327832 6.87071 3.43000 5.49017 0.049828 0.179197 0.190366 1.28630 5.26351 7.03320 -0.095085 -0.071554 0.101062 3.39525 5.64137 8.27800 -0.031128 -0.087365 0.250101 3.95184 7.24224 4.00741 0.021999 -0.120354 -0.410054 5.74872 6.86850 2.72105 0.478088 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2.956 0.009 4.209 5 0.673 0.966 0.316 1.955 6 0.672 0.962 0.308 1.942 7 0.674 0.961 0.298 1.933 8 0.679 0.949 0.202 1.830 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.155 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.155 0.001 0.000 0.156 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 9.16 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.068 User time (sec): 159.792 System time (sec): 1.276 Elapsed time (sec): 161.437 Maximum memory used (kb): 896004. Average memory used (kb): N/A Minor page faults: 153574 Major page faults: 0 Voluntary context switches: 6261