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 07:08:14 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 0.456 0.268 0.490- 6 1.63 5 1.64 2 0.534 0.495 0.368- 6 1.64 8 1.65 3 0.304 0.351 0.700- 5 1.64 7 1.65 4 0.315 0.618 0.632- 18 0.99 7 1.67 5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.583 0.352 0.430- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.256 0.504 0.739- 14 1.48 13 1.49 3 1.65 4 1.67 8 0.565 0.657 0.361- 15 1.49 17 1.49 16 1.49 2 1.65 9 0.341 0.106 0.649- 5 1.49 10 0.206 0.240 0.490- 5 1.49 11 0.642 0.270 0.321- 6 1.48 12 0.683 0.376 0.537- 6 1.49 13 0.107 0.510 0.738- 7 1.49 14 0.317 0.536 0.870- 7 1.48 15 0.437 0.724 0.326- 8 1.49 16 0.666 0.684 0.255- 8 1.49 17 0.616 0.709 0.491- 8 1.49 18 0.259 0.635 0.552- 4 0.99 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) 0.456420120 0.267587760 0.490184690 0.533677690 0.495035250 0.368296250 0.304334700 0.351023730 0.700096110 0.314960000 0.618122320 0.631977670 0.323768560 0.238431470 0.582189200 0.582697850 0.351518600 0.429668700 0.256159410 0.503825100 0.738730490 0.564852160 0.656744330 0.361324150 0.340904770 0.106408840 0.649212740 0.206342470 0.239875830 0.489891220 0.641655110 0.270169430 0.320912340 0.682700310 0.376422380 0.536934500 0.107397080 0.509521840 0.738008460 0.316531680 0.536199380 0.869734230 0.437298750 0.724193400 0.326051180 0.665811740 0.683981550 0.255109960 0.615852400 0.708620920 0.490833730 0.258721400 0.634835920 0.551902040 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) 0.45642012 0.26758776 0.49018469 0.53367769 0.49503525 0.36829625 0.30433470 0.35102373 0.70009611 0.31496000 0.61812232 0.63197767 0.32376856 0.23843147 0.58218920 0.58269785 0.35151860 0.42966870 0.25615941 0.50382510 0.73873049 0.56485216 0.65674433 0.36132415 0.34090477 0.10640884 0.64921274 0.20634247 0.23987583 0.48989122 0.64165511 0.27016943 0.32091234 0.68270031 0.37642238 0.53693450 0.10739708 0.50952184 0.73800846 0.31653168 0.53619938 0.86973423 0.43729875 0.72419340 0.32605118 0.66581174 0.68398155 0.25510996 0.61585240 0.70862092 0.49083373 0.25872140 0.63483592 0.55190204 position of ions in cartesian coordinates (Angst): 4.56420120 2.67587760 4.90184690 5.33677690 4.95035250 3.68296250 3.04334700 3.51023730 7.00096110 3.14960000 6.18122320 6.31977670 3.23768560 2.38431470 5.82189200 5.82697850 3.51518600 4.29668700 2.56159410 5.03825100 7.38730490 5.64852160 6.56744330 3.61324150 3.40904770 1.06408840 6.49212740 2.06342470 2.39875830 4.89891220 6.41655110 2.70169430 3.20912340 6.82700310 3.76422380 5.36934500 1.07397080 5.09521840 7.38008460 3.16531680 5.36199380 8.69734230 4.37298750 7.24193400 3.26051180 6.65811740 6.83981550 2.55109960 6.15852400 7.08620920 4.90833730 2.58721400 6.34835920 5.51902040 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (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) : 0.3627053E+03 (-0.1431992E+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 = 844.77191332 -Hartree energ DENC = -2640.55257769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74479043 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00976164 eigenvalues EBANDS = -273.99336370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.70534199 eV energy without entropy = 362.69558034 energy(sigma->0) = 362.70208811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3623427E+03 (-0.3516124E+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 = 844.77191332 -Hartree energ DENC = -2640.55257769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74479043 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00331393 eigenvalues EBANDS = -636.32957493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.36268304 eV energy without entropy = 0.35936911 energy(sigma->0) = 0.36157840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9637816E+02 (-0.9605893E+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 = 844.77191332 -Hartree energ DENC = -2640.55257769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74479043 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02177200 eigenvalues EBANDS = -732.72618834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.01547230 eV energy without entropy = -96.03724430 energy(sigma->0) = -96.02272963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4221471E+01 (-0.4210726E+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 = 844.77191332 -Hartree energ DENC = -2640.55257769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74479043 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02556902 eigenvalues EBANDS = -736.95145672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23694366 eV energy without entropy = -100.26251268 energy(sigma->0) = -100.24546666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8407561E-01 (-0.8404348E-01) number of electron 49.9999980 magnetization augmentation part 2.6637506 magnetization Broyden mixing: rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01 rms(prec ) = 0.27308E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2640.55257769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74479043 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02525865 eigenvalues EBANDS = -737.03522196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32101927 eV energy without entropy = -100.34627792 energy(sigma->0) = -100.32943882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8605420E+01 (-0.3097500E+01) number of electron 49.9999983 magnetization augmentation part 2.1008927 magnetization Broyden mixing: rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01 rms(prec ) = 0.13047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2743.66301811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.49727905 PAW double counting = 3102.46959953 -3040.87399819 entropy T*S EENTRO = 0.02790000 eigenvalues EBANDS = -630.58042586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71559907 eV energy without entropy = -91.74349907 energy(sigma->0) = -91.72489907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8440046E+00 (-0.1795677E+00) number of electron 49.9999985 magnetization augmentation part 2.0150267 magnetization Broyden mixing: rms(total) = 0.48529E+00 rms(broyden)= 0.48522E+00 rms(prec ) = 0.59383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 1.1335 1.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2769.93883351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.58631738 PAW double counting = 4720.68664322 -4659.19510259 entropy T*S EENTRO = 0.02434355 eigenvalues EBANDS = -605.44202701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87159445 eV energy without entropy = -90.89593800 energy(sigma->0) = -90.87970897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3969417E+00 (-0.5754727E-01) number of electron 49.9999984 magnetization augmentation part 2.0381908 magnetization Broyden mixing: rms(total) = 0.16813E+00 rms(broyden)= 0.16811E+00 rms(prec ) = 0.23151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.1916 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2785.20978495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84165758 PAW double counting = 5439.65043944 -5378.16012490 entropy T*S EENTRO = 0.02308322 eigenvalues EBANDS = -591.02698764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47465273 eV energy without entropy = -90.49773595 energy(sigma->0) = -90.48234714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9195909E-01 (-0.1351339E-01) number of electron 49.9999984 magnetization augmentation part 2.0415424 magnetization Broyden mixing: rms(total) = 0.44119E-01 rms(broyden)= 0.44097E-01 rms(prec ) = 0.89638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.3827 1.1086 1.1086 1.4904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2801.38357338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87464958 PAW double counting = 5740.04968822 -5678.61460251 entropy T*S EENTRO = 0.02217862 eigenvalues EBANDS = -575.73809869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38269365 eV energy without entropy = -90.40487227 energy(sigma->0) = -90.39008652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7191322E-02 (-0.5254884E-02) number of electron 49.9999984 magnetization augmentation part 2.0302154 magnetization Broyden mixing: rms(total) = 0.34567E-01 rms(broyden)= 0.34550E-01 rms(prec ) = 0.58600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 2.2189 2.2189 0.9077 1.1143 1.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2810.40851715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25864560 PAW double counting = 5780.03937833 -5718.61885228 entropy T*S EENTRO = 0.02081622 eigenvalues EBANDS = -567.07403755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37550232 eV energy without entropy = -90.39631854 energy(sigma->0) = -90.38244106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3877221E-02 (-0.8054188E-03) number of electron 49.9999984 magnetization augmentation part 2.0333221 magnetization Broyden mixing: rms(total) = 0.13485E-01 rms(broyden)= 0.13483E-01 rms(prec ) = 0.34455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 2.6498 2.0309 1.0486 1.1081 1.1994 1.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2811.12945464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19223571 PAW double counting = 5724.11866503 -5662.66333017 entropy T*S EENTRO = 0.02093576 eigenvalues EBANDS = -566.32549575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37937954 eV energy without entropy = -90.40031530 energy(sigma->0) = -90.38635813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3981532E-02 (-0.8044608E-03) number of electron 49.9999984 magnetization augmentation part 2.0373519 magnetization Broyden mixing: rms(total) = 0.14524E-01 rms(broyden)= 0.14513E-01 rms(prec ) = 0.25380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 2.6921 2.6921 1.1633 1.1633 0.9750 1.0489 1.0489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2813.87495104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27177388 PAW double counting = 5722.46507016 -5660.99569958 entropy T*S EENTRO = 0.02075973 eigenvalues EBANDS = -563.67737874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38336108 eV energy without entropy = -90.40412080 energy(sigma->0) = -90.39028099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3053537E-02 (-0.2136981E-03) number of electron 49.9999984 magnetization augmentation part 2.0355784 magnetization Broyden mixing: rms(total) = 0.86814E-02 rms(broyden)= 0.86790E-02 rms(prec ) = 0.15857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 3.4131 2.5423 1.9483 0.9142 1.0813 1.0813 1.0658 1.0658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2814.88034092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26293733 PAW double counting = 5704.81174986 -5643.33951419 entropy T*S EENTRO = 0.02027490 eigenvalues EBANDS = -562.66858611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38641461 eV energy without entropy = -90.40668951 energy(sigma->0) = -90.39317291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3344735E-02 (-0.1540750E-03) number of electron 49.9999984 magnetization augmentation part 2.0340423 magnetization Broyden mixing: rms(total) = 0.70021E-02 rms(broyden)= 0.69993E-02 rms(prec ) = 0.10489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6872 4.2181 2.4353 2.4353 1.1435 1.1435 1.0565 0.8636 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.34165749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30494344 PAW double counting = 5717.90560801 -5656.43408213 entropy T*S EENTRO = 0.01991453 eigenvalues EBANDS = -561.25155021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38975935 eV energy without entropy = -90.40967388 energy(sigma->0) = -90.39639752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2219188E-02 (-0.3768415E-04) number of electron 49.9999984 magnetization augmentation part 2.0333887 magnetization Broyden mixing: rms(total) = 0.53236E-02 rms(broyden)= 0.53230E-02 rms(prec ) = 0.76962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7516 5.0851 2.5503 2.4741 1.0406 1.0406 1.2667 1.0882 1.0882 0.9412 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.83864603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31698385 PAW double counting = 5721.07236560 -5659.60312178 entropy T*S EENTRO = 0.01987958 eigenvalues EBANDS = -560.76650426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39197854 eV energy without entropy = -90.41185812 energy(sigma->0) = -90.39860506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1389888E-02 (-0.6717682E-04) number of electron 49.9999984 magnetization augmentation part 2.0351899 magnetization Broyden mixing: rms(total) = 0.24120E-02 rms(broyden)= 0.24063E-02 rms(prec ) = 0.38766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8140 5.8848 2.7509 2.5129 1.7063 1.0290 1.0290 1.1216 1.1216 0.9617 0.9617 0.8739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.74872592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30132176 PAW double counting = 5715.34688770 -5653.87409360 entropy T*S EENTRO = 0.02000960 eigenvalues EBANDS = -560.84583247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39336842 eV energy without entropy = -90.41337802 energy(sigma->0) = -90.40003829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9018621E-03 (-0.1037777E-04) number of electron 49.9999984 magnetization augmentation part 2.0352206 magnetization Broyden mixing: rms(total) = 0.26127E-02 rms(broyden)= 0.26125E-02 rms(prec ) = 0.33903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8513 6.2384 2.9398 2.3291 2.3291 1.0549 1.0549 1.1566 1.1566 1.1390 0.9001 0.9588 0.9588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.75867138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29768627 PAW double counting = 5716.10490562 -5654.63273716 entropy T*S EENTRO = 0.01996280 eigenvalues EBANDS = -560.83248095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39427029 eV energy without entropy = -90.41423309 energy(sigma->0) = -90.40092455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5144011E-03 (-0.1083197E-04) number of electron 49.9999984 magnetization augmentation part 2.0351547 magnetization Broyden mixing: rms(total) = 0.10134E-02 rms(broyden)= 0.10124E-02 rms(prec ) = 0.13896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 6.8227 3.7304 2.5728 2.1537 1.6944 1.0603 1.0603 1.1014 1.1014 0.9901 0.9901 0.8922 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.71581911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29351503 PAW double counting = 5717.46527209 -5655.99265128 entropy T*S EENTRO = 0.01987632 eigenvalues EBANDS = -560.87204224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39478469 eV energy without entropy = -90.41466101 energy(sigma->0) = -90.40141013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1309628E-03 (-0.3782725E-05) number of electron 49.9999984 magnetization augmentation part 2.0347323 magnetization Broyden mixing: rms(total) = 0.82156E-03 rms(broyden)= 0.82086E-03 rms(prec ) = 0.10441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9038 7.2307 3.8231 2.5259 2.3432 1.5880 1.0711 1.0711 1.1007 1.1007 1.0752 1.0752 0.9530 0.9155 0.7794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.76016804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29669190 PAW double counting = 5719.36718844 -5657.89541364 entropy T*S EENTRO = 0.01987381 eigenvalues EBANDS = -560.83015264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39491565 eV energy without entropy = -90.41478946 energy(sigma->0) = -90.40154025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5155798E-04 (-0.4446305E-06) number of electron 49.9999984 magnetization augmentation part 2.0346955 magnetization Broyden mixing: rms(total) = 0.59231E-03 rms(broyden)= 0.59223E-03 rms(prec ) = 0.76074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9880 7.5125 4.3750 2.6603 2.6603 2.0836 1.0861 1.0861 1.3583 1.0510 1.0510 1.1044 1.1044 0.9524 0.8673 0.8673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.74974770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29622274 PAW double counting = 5718.79051057 -5657.31870284 entropy T*S EENTRO = 0.01989342 eigenvalues EBANDS = -560.84020791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39496721 eV energy without entropy = -90.41486063 energy(sigma->0) = -90.40159835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6177726E-04 (-0.1328756E-05) number of electron 49.9999984 magnetization augmentation part 2.0347219 magnetization Broyden mixing: rms(total) = 0.30151E-03 rms(broyden)= 0.30126E-03 rms(prec ) = 0.38552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9752 7.6417 4.6583 2.7904 2.7904 2.1349 1.5019 1.1062 1.1062 1.0909 1.0909 1.1078 1.1078 0.9211 0.8561 0.8561 0.8427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.73436560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29576638 PAW double counting = 5717.76405149 -5656.29198966 entropy T*S EENTRO = 0.01991210 eigenvalues EBANDS = -560.85546820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39502899 eV energy without entropy = -90.41494108 energy(sigma->0) = -90.40166635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6828766E-05 (-0.4231710E-06) number of electron 49.9999984 magnetization augmentation part 2.0347219 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.77191332 -Hartree energ DENC = -2816.72925575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29543455 PAW double counting = 5717.57476193 -5656.10250404 entropy T*S EENTRO = 0.01990221 eigenvalues EBANDS = -560.86043922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39503581 eV energy without entropy = -90.41493802 energy(sigma->0) = -90.40166988 -------------------------------------------------------------------------------------------------------- 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 -79.6833 2 -79.6254 3 -79.6322 4 -79.6219 5 -93.1078 6 -93.0369 7 -93.0090 8 -92.6665 9 -39.6072 10 -39.5969 11 -39.5884 12 -39.5928 13 -39.6664 14 -39.6876 15 -39.6898 16 -39.6132 17 -39.6399 18 -43.7252 E-fermi : -5.7620 XC(G=0): -2.6716 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1414 2.00000 2 -23.9236 2.00000 3 -23.6153 2.00000 4 -23.3164 2.00000 5 -14.0919 2.00000 6 -13.3015 2.00000 7 -12.4807 2.00000 8 -11.4917 2.00000 9 -10.4671 2.00000 10 -9.8495 2.00000 11 -9.4462 2.00000 12 -9.1614 2.00000 13 -8.9909 2.00000 14 -8.7475 2.00000 15 -8.2807 2.00000 16 -8.0570 2.00000 17 -7.8706 2.00000 18 -7.6464 2.00000 19 -7.2270 2.00000 20 -6.7848 2.00000 21 -6.6421 2.00000 22 -6.4343 2.00002 23 -6.4199 2.00003 24 -6.1131 2.03239 25 -5.9159 1.96376 26 -0.1465 0.00000 27 0.1938 0.00000 28 0.6002 0.00000 29 0.6359 0.00000 30 0.6643 0.00000 31 1.1012 0.00000 32 1.4918 0.00000 33 1.5569 0.00000 34 1.6456 0.00000 35 1.6692 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1418 2.00000 2 -23.9242 2.00000 3 -23.6157 2.00000 4 -23.3169 2.00000 5 -14.0921 2.00000 6 -13.3018 2.00000 7 -12.4812 2.00000 8 -11.4923 2.00000 9 -10.4661 2.00000 10 -9.8507 2.00000 11 -9.4479 2.00000 12 -9.1608 2.00000 13 -8.9907 2.00000 14 -8.7484 2.00000 15 -8.2814 2.00000 16 -8.0574 2.00000 17 -7.8713 2.00000 18 -7.6464 2.00000 19 -7.2284 2.00000 20 -6.7863 2.00000 21 -6.6429 2.00000 22 -6.4378 2.00002 23 -6.4197 2.00003 24 -6.1081 2.03449 25 -5.9220 1.98004 26 -0.0265 0.00000 27 0.2634 0.00000 28 0.5215 0.00000 29 0.6135 0.00000 30 0.7196 0.00000 31 0.9528 0.00000 32 1.2229 0.00000 33 1.4852 0.00000 34 1.6903 0.00000 35 1.7757 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 ----------------------------------------------------------------------------------------------- -.341E+02 0.151E+03 0.543E+02 0.349E+02 -.163E+03 -.605E+02 -.848E+00 0.113E+02 0.629E+01 0.135E-03 -.327E-03 0.910E-04 -.140E+02 -.422E+02 0.127E+03 -.185E+01 0.389E+02 -.138E+03 0.158E+02 0.327E+01 0.110E+02 0.660E-03 0.299E-03 0.253E-03 0.464E+02 0.822E+02 -.153E+03 -.405E+02 -.896E+02 0.169E+03 -.586E+01 0.745E+01 -.160E+02 -.154E-03 -.665E-03 0.773E-03 -.811E+01 -.175E+03 -.184E+02 0.407E+02 0.190E+03 0.298E+02 -.333E+02 -.155E+02 -.120E+02 0.551E-03 0.119E-02 0.316E-03 0.939E+02 0.145E+03 0.511E+01 -.965E+02 -.148E+03 -.562E+01 0.256E+01 0.258E+01 0.444E+00 -.643E-03 0.267E-03 0.119E-02 -.154E+03 0.657E+02 0.304E+02 0.158E+03 -.665E+02 -.305E+02 -.409E+01 0.754E+00 0.126E+00 0.105E-02 -.105E-02 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3950358141 eV energy without entropy= -90.4149380214 energy(sigma->0) = -90.40166988 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.221 2 1.235 2.975 0.005 4.215 3 1.236 2.972 0.005 4.213 4 1.248 2.922 0.010 4.180 5 0.669 0.953 0.308 1.930 6 0.670 0.965 0.316 1.951 7 0.675 0.957 0.292 1.924 8 0.688 0.983 0.204 1.875 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.148 0.005 0.000 0.154 -------------------------------------------------- tot 9.17 15.72 1.14 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.215 User time (sec): 159.031 System time (sec): 1.184 Elapsed time (sec): 160.454 Maximum memory used (kb): 891484. Average memory used (kb): N/A Minor page faults: 171431 Major page faults: 0 Voluntary context switches: 3723