vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:57:04 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 0.351 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- 17 1.49 15 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) 0.456492020 0.267551900 0.490229670 0.533696950 0.494994720 0.368305970 0.304433850 0.350954330 0.700061610 0.315250100 0.618221560 0.631824400 0.323800860 0.238415660 0.582149800 0.582732970 0.351467380 0.429683640 0.256226650 0.503749140 0.738741060 0.564792000 0.656655730 0.361398930 0.340867510 0.106421330 0.649217060 0.206315850 0.239907930 0.489909400 0.641612610 0.270087830 0.320959930 0.682709890 0.376405730 0.536925730 0.107495510 0.509646200 0.737829070 0.316550030 0.536133260 0.869698440 0.437199030 0.724279990 0.325983200 0.665643340 0.683952250 0.255150810 0.615618710 0.708598750 0.490926590 0.258648310 0.635074360 0.552062380 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) 0.45649202 0.26755190 0.49022967 0.53369695 0.49499472 0.36830597 0.30443385 0.35095433 0.70006161 0.31525010 0.61822156 0.63182440 0.32380086 0.23841566 0.58214980 0.58273297 0.35146738 0.42968364 0.25622665 0.50374914 0.73874106 0.56479200 0.65665573 0.36139893 0.34086751 0.10642133 0.64921706 0.20631585 0.23990793 0.48990940 0.64161261 0.27008783 0.32095993 0.68270989 0.37640573 0.53692573 0.10749551 0.50964620 0.73782907 0.31655003 0.53613326 0.86969844 0.43719903 0.72427999 0.32598320 0.66564334 0.68395225 0.25515081 0.61561871 0.70859875 0.49092659 0.25864831 0.63507436 0.55206238 position of ions in cartesian coordinates (Angst): 4.56492020 2.67551900 4.90229670 5.33696950 4.94994720 3.68305970 3.04433850 3.50954330 7.00061610 3.15250100 6.18221560 6.31824400 3.23800860 2.38415660 5.82149800 5.82732970 3.51467380 4.29683640 2.56226650 5.03749140 7.38741060 5.64792000 6.56655730 3.61398930 3.40867510 1.06421330 6.49217060 2.06315850 2.39907930 4.89909400 6.41612610 2.70087830 3.20959930 6.82709890 3.76405730 5.36925730 1.07495510 5.09646200 7.37829070 3.16550030 5.36133260 8.69698440 4.37199030 7.24279990 3.25983200 6.65643340 6.83952250 2.55150810 6.15618710 7.08598750 4.90926590 2.58648310 6.35074360 5.52062380 -------------------------------------------------------------------------------------------------------- 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 4065 (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) : 0.3626831E+03 (-0.1431970E+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 = 844.85471470 -Hartree energ DENC = -2640.68594832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74264885 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00968329 eigenvalues EBANDS = -273.96278883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.68312767 eV energy without entropy = 362.67344439 energy(sigma->0) = 362.67989991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3623189E+03 (-0.3515853E+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 = 844.85471470 -Hartree energ DENC = -2640.68594832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74264885 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00332460 eigenvalues EBANDS = -636.27535849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.36419933 eV energy without entropy = 0.36087473 energy(sigma->0) = 0.36309113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9637538E+02 (-0.9605579E+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 = 844.85471470 -Hartree energ DENC = -2640.68594832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74264885 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02171785 eigenvalues EBANDS = -732.66913240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.01118133 eV energy without entropy = -96.03289918 energy(sigma->0) = -96.01842062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4222569E+01 (-0.4211792E+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 = 844.85471470 -Hartree energ DENC = -2640.68594832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74264885 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02557981 eigenvalues EBANDS = -736.89556363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23375060 eV energy without entropy = -100.25933041 energy(sigma->0) = -100.24227720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8413751E-01 (-0.8410538E-01) number of electron 49.9999982 magnetization augmentation part 2.6635365 magnetization Broyden mixing: rms(total) = 0.22186E+01 rms(broyden)= 0.22176E+01 rms(prec ) = 0.27304E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2640.68594832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74264885 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02526083 eigenvalues EBANDS = -736.97938215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31788811 eV energy without entropy = -100.34314893 energy(sigma->0) = -100.32630838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8603778E+01 (-0.3096254E+01) number of electron 49.9999984 magnetization augmentation part 2.1007585 magnetization Broyden mixing: rms(total) = 0.11693E+01 rms(broyden)= 0.11690E+01 rms(prec ) = 0.13043E+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 = 844.85471470 -Hartree energ DENC = -2743.78173156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.49460323 PAW double counting = 3101.77969543 -3040.18345834 entropy T*S EENTRO = 0.02836816 eigenvalues EBANDS = -630.54145340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71411059 eV energy without entropy = -91.74247874 energy(sigma->0) = -91.72356664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8429221E+00 (-0.1798815E+00) number of electron 49.9999986 magnetization augmentation part 2.0146627 magnetization Broyden mixing: rms(total) = 0.48536E+00 rms(broyden)= 0.48530E+00 rms(prec ) = 0.59391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 1.1343 1.3908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2770.07674296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.58402404 PAW double counting = 4719.15735459 -4657.66496128 entropy T*S EENTRO = 0.02447976 eigenvalues EBANDS = -605.38520852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87118848 eV energy without entropy = -90.89566824 energy(sigma->0) = -90.87934840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3971487E+00 (-0.5737113E-01) number of electron 49.9999986 magnetization augmentation part 2.0378981 magnetization Broyden mixing: rms(total) = 0.16821E+00 rms(broyden)= 0.16819E+00 rms(prec ) = 0.23164E+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 = 844.85471470 -Hartree energ DENC = -2785.31634111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.83725055 PAW double counting = 5437.13163811 -5375.64004658 entropy T*S EENTRO = 0.02294584 eigenvalues EBANDS = -590.99935244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47403973 eV energy without entropy = -90.49698557 energy(sigma->0) = -90.48168835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9215452E-01 (-0.1359230E-01) number of electron 49.9999985 magnetization augmentation part 2.0412952 magnetization Broyden mixing: rms(total) = 0.44166E-01 rms(broyden)= 0.44144E-01 rms(prec ) = 0.89726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 2.3809 1.1093 1.1093 1.4897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2801.49287270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87082396 PAW double counting = 5737.55945197 -5676.12309596 entropy T*S EENTRO = 0.02198347 eigenvalues EBANDS = -575.70804184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38188521 eV energy without entropy = -90.40386868 energy(sigma->0) = -90.38921303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7201777E-02 (-0.5315321E-02) number of electron 49.9999986 magnetization augmentation part 2.0298432 magnetization Broyden mixing: rms(total) = 0.34711E-01 rms(broyden)= 0.34694E-01 rms(prec ) = 0.58717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 2.2185 2.2185 0.9081 1.1146 1.1146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2810.54622359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25589961 PAW double counting = 5777.31343970 -5715.89176214 entropy T*S EENTRO = 0.02053470 eigenvalues EBANDS = -567.01643760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37468343 eV energy without entropy = -90.39521813 energy(sigma->0) = -90.38152833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3824134E-02 (-0.8186675E-03) number of electron 49.9999986 magnetization augmentation part 2.0329661 magnetization Broyden mixing: rms(total) = 0.13678E-01 rms(broyden)= 0.13676E-01 rms(prec ) = 0.34617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5389 2.6464 2.0202 1.0412 1.1205 1.2025 1.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2811.24554174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18908940 PAW double counting = 5721.62965658 -5660.17312920 entropy T*S EENTRO = 0.02064554 eigenvalues EBANDS = -566.28909405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37850757 eV energy without entropy = -90.39915311 energy(sigma->0) = -90.38538941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4019336E-02 (-0.8284478E-03) number of electron 49.9999986 magnetization augmentation part 2.0371405 magnetization Broyden mixing: rms(total) = 0.14689E-01 rms(broyden)= 0.14679E-01 rms(prec ) = 0.25546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 2.6852 2.6852 0.9732 1.1611 1.1611 1.0482 1.0482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2813.98976041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26840787 PAW double counting = 5719.69148074 -5658.22069823 entropy T*S EENTRO = 0.02048248 eigenvalues EBANDS = -563.64230526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38252690 eV energy without entropy = -90.40300939 energy(sigma->0) = -90.38935440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) :-0.2950473E-02 (-0.2131488E-03) number of electron 49.9999986 magnetization augmentation part 2.0353285 magnetization Broyden mixing: rms(total) = 0.85808E-02 rms(broyden)= 0.85784E-02 rms(prec ) = 0.15887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6377 3.4009 2.5505 1.9360 0.9125 1.0832 1.0832 1.0676 1.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2814.98173806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25987312 PAW double counting = 5702.41816329 -5640.94480036 entropy T*S EENTRO = 0.01999556 eigenvalues EBANDS = -562.64683681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38547738 eV energy without entropy = -90.40547293 energy(sigma->0) = -90.39214256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3408366E-02 (-0.1588941E-03) number of electron 49.9999986 magnetization augmentation part 2.0337822 magnetization Broyden mixing: rms(total) = 0.70339E-02 rms(broyden)= 0.70308E-02 rms(prec ) = 0.10537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6852 4.2097 2.4326 2.4326 1.1426 1.1426 1.0561 0.8608 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.45140727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30104889 PAW double counting = 5714.95669929 -5653.48390360 entropy T*S EENTRO = 0.01962222 eigenvalues EBANDS = -561.22081117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38888574 eV energy without entropy = -90.40850796 energy(sigma->0) = -90.39542648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2236206E-02 (-0.3921066E-04) number of electron 49.9999986 magnetization augmentation part 2.0330560 magnetization Broyden mixing: rms(total) = 0.55830E-02 rms(broyden)= 0.55824E-02 rms(prec ) = 0.79875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7441 5.0561 2.5477 2.4646 1.0362 1.0362 1.2438 1.0960 1.0960 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.96630952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31399101 PAW double counting = 5718.63523573 -5657.16491831 entropy T*S EENTRO = 0.01958316 eigenvalues EBANDS = -560.71856991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39112195 eV energy without entropy = -90.41070510 energy(sigma->0) = -90.39764967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1337464E-02 (-0.6507181E-04) number of electron 49.9999986 magnetization augmentation part 2.0348300 magnetization Broyden mixing: rms(total) = 0.21522E-02 rms(broyden)= 0.21460E-02 rms(prec ) = 0.36673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8135 5.8951 2.7569 2.5125 1.7037 1.0299 1.0299 1.1174 1.1174 0.9557 0.9557 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.87557327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29856044 PAW double counting = 5712.92629284 -5651.45244903 entropy T*S EENTRO = 0.01972072 eigenvalues EBANDS = -560.79887700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39245941 eV energy without entropy = -90.41218013 energy(sigma->0) = -90.39903298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9616201E-03 (-0.1207436E-04) number of electron 49.9999986 magnetization augmentation part 2.0349373 magnetization Broyden mixing: rms(total) = 0.27475E-02 rms(broyden)= 0.27473E-02 rms(prec ) = 0.35332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8312 6.1843 2.9148 2.2801 2.2801 1.0463 1.0463 1.1609 1.1609 1.1311 0.8935 0.9381 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.87359481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29392205 PAW double counting = 5713.29562252 -5651.82216643 entropy T*S EENTRO = 0.01968461 eigenvalues EBANDS = -560.79675487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39342103 eV energy without entropy = -90.41310564 energy(sigma->0) = -90.39998257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4964239E-03 (-0.8084363E-05) number of electron 49.9999986 magnetization augmentation part 2.0350185 magnetization Broyden mixing: rms(total) = 0.14753E-02 rms(broyden)= 0.14749E-02 rms(prec ) = 0.19475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9276 6.8026 3.7470 2.5877 2.1698 1.7148 1.0579 1.0579 1.0925 1.0925 0.9812 0.9812 0.8952 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.82343718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28931949 PAW double counting = 5714.27943484 -5652.80521961 entropy T*S EENTRO = 0.01960751 eigenvalues EBANDS = -560.84348839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39391746 eV energy without entropy = -90.41352497 energy(sigma->0) = -90.40045329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1551578E-03 (-0.6804670E-05) number of electron 49.9999986 magnetization augmentation part 2.0344116 magnetization Broyden mixing: rms(total) = 0.89830E-03 rms(broyden)= 0.89692E-03 rms(prec ) = 0.11471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 7.2619 3.8623 2.5542 2.3081 1.5207 1.0743 1.0743 1.0939 1.0939 1.0897 1.0897 0.9914 0.9020 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.88408788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29341819 PAW double counting = 5716.85815533 -5655.38509333 entropy T*S EENTRO = 0.01958692 eigenvalues EBANDS = -560.78591773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39407261 eV energy without entropy = -90.41365953 energy(sigma->0) = -90.40060159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4852249E-04 (-0.6221974E-06) number of electron 49.9999986 magnetization augmentation part 2.0344294 magnetization Broyden mixing: rms(total) = 0.58435E-03 rms(broyden)= 0.58428E-03 rms(prec ) = 0.74666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 7.4377 4.0484 2.5854 2.5854 2.0019 1.0886 1.0886 1.3730 1.0389 1.0389 1.1255 1.1255 0.9498 0.8446 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.86554420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29247939 PAW double counting = 5716.11340359 -5654.64025244 entropy T*S EENTRO = 0.01961302 eigenvalues EBANDS = -560.80368639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39412114 eV energy without entropy = -90.41373416 energy(sigma->0) = -90.40065881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.6183982E-04 (-0.1562452E-05) number of electron 49.9999986 magnetization augmentation part 2.0344531 magnetization Broyden mixing: rms(total) = 0.32587E-03 rms(broyden)= 0.32545E-03 rms(prec ) = 0.41677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9729 7.6115 4.6381 2.7240 2.7240 2.0886 1.2292 1.2292 1.0777 1.0777 1.3131 1.1451 1.1451 0.9330 0.9330 0.8946 0.8033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.85573221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29229811 PAW double counting = 5715.11656637 -5653.64328250 entropy T*S EENTRO = 0.01963365 eigenvalues EBANDS = -560.81353229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39418298 eV energy without entropy = -90.41381663 energy(sigma->0) = -90.40072753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7475042E-05 (-0.2157404E-06) number of electron 49.9999986 magnetization augmentation part 2.0344531 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.85471470 -Hartree energ DENC = -2816.85483293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29223437 PAW double counting = 5715.20878575 -5653.73534257 entropy T*S EENTRO = 0.01961236 eigenvalues EBANDS = -560.81451332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39419045 eV energy without entropy = -90.41380281 energy(sigma->0) = -90.40072790 -------------------------------------------------------------------------------------------------------- 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 -79.6825 2 -79.6240 3 -79.6375 4 -79.6139 5 -93.1069 6 -93.0362 7 -93.0177 8 -92.6627 9 -39.6049 10 -39.5956 11 -39.5906 12 -39.5934 13 -39.6796 14 -39.6990 15 -39.6758 16 -39.6105 17 -39.6381 18 -43.7186 E-fermi : -5.7621 XC(G=0): -2.6710 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1397 2.00000 2 -23.9175 2.00000 3 -23.6147 2.00000 4 -23.3179 2.00000 5 -14.0930 2.00000 6 -13.3005 2.00000 7 -12.4748 2.00000 8 -11.4838 2.00000 9 -10.4660 2.00000 10 -9.8537 2.00000 11 -9.4458 2.00000 12 -9.1642 2.00000 13 -8.9929 2.00000 14 -8.7480 2.00000 15 -8.2785 2.00000 16 -8.0557 2.00000 17 -7.8699 2.00000 18 -7.6467 2.00000 19 -7.2264 2.00000 20 -6.7848 2.00000 21 -6.6348 2.00000 22 -6.4344 2.00002 23 -6.4166 2.00004 24 -6.1168 2.03092 25 -5.9166 1.96541 26 -0.1453 0.00000 27 0.1966 0.00000 28 0.5995 0.00000 29 0.6349 0.00000 30 0.6632 0.00000 31 1.1009 0.00000 32 1.4904 0.00000 33 1.5573 0.00000 34 1.6456 0.00000 35 1.6683 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1401 2.00000 2 -23.9181 2.00000 3 -23.6151 2.00000 4 -23.3184 2.00000 5 -14.0933 2.00000 6 -13.3009 2.00000 7 -12.4753 2.00000 8 -11.4844 2.00000 9 -10.4650 2.00000 10 -9.8549 2.00000 11 -9.4476 2.00000 12 -9.1637 2.00000 13 -8.9927 2.00000 14 -8.7490 2.00000 15 -8.2792 2.00000 16 -8.0560 2.00000 17 -7.8706 2.00000 18 -7.6467 2.00000 19 -7.2278 2.00000 20 -6.7863 2.00000 21 -6.6356 2.00000 22 -6.4377 2.00002 23 -6.4166 2.00004 24 -6.1119 2.03293 25 -5.9226 1.98132 26 -0.0250 0.00000 27 0.2656 0.00000 28 0.5216 0.00000 29 0.6128 0.00000 30 0.7181 0.00000 31 0.9526 0.00000 32 1.2230 0.00000 33 1.4843 0.00000 34 1.6902 0.00000 35 1.7764 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 ----------------------------------------------------------------------------------------------- -.342E+02 0.151E+03 0.543E+02 0.350E+02 -.163E+03 -.605E+02 -.871E+00 0.113E+02 0.626E+01 0.140E-03 -.347E-03 -.145E-03 -.140E+02 -.421E+02 0.127E+03 -.181E+01 0.387E+02 -.138E+03 0.158E+02 0.329E+01 0.110E+02 -.480E-05 0.196E-03 -.198E-03 0.464E+02 0.820E+02 -.153E+03 -.406E+02 -.894E+02 0.169E+03 -.589E+01 0.746E+01 -.160E+02 -.765E-04 -.269E-03 0.855E-03 -.826E+01 -.174E+03 -.187E+02 0.410E+02 0.190E+03 0.300E+02 -.334E+02 -.154E+02 -.119E+02 0.486E-03 0.981E-03 0.296E-03 0.941E+02 0.145E+03 0.526E+01 -.966E+02 -.148E+03 -.575E+01 0.255E+01 0.257E+01 0.420E+00 -.231E-03 0.436E-03 0.855E-03 -.154E+03 0.656E+02 0.305E+02 0.158E+03 -.664E+02 -.305E+02 -.408E+01 0.774E+00 0.120E+00 0.151E-03 -.167E-03 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3.23801 2.38416 5.82150 0.017238 -0.057720 -0.069491 5.82733 3.51467 4.29684 0.085853 -0.042257 0.049151 2.56227 5.03749 7.38741 0.206060 0.200056 -0.355471 5.64792 6.56656 3.61399 -0.078217 0.061572 -0.075679 3.40868 1.06421 6.49217 -0.004051 0.086560 -0.053888 2.06316 2.39908 4.89909 0.001948 -0.003197 0.070514 6.41613 2.70088 3.20960 0.010169 -0.061940 -0.107660 6.82710 3.76406 5.36926 0.033366 0.014079 0.103111 1.07496 5.09646 7.37829 -0.056616 -0.045866 0.042006 3.16550 5.36133 8.69698 0.006031 0.022322 0.072762 4.37199 7.24280 3.25983 -0.063006 0.069337 -0.002727 6.65643 6.83952 2.55151 0.037856 0.002380 -0.047334 6.15619 7.08599 4.90927 0.045592 0.000592 0.109447 2.58648 6.35074 5.52062 0.579080 -0.136994 0.770359 ----------------------------------------------------------------------------------- total drift: 0.005038 0.000472 0.003912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3941904502 eV energy without entropy= -90.4138028096 energy(sigma->0) = -90.40072790 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.921 0.010 4.179 5 0.669 0.953 0.308 1.931 6 0.670 0.965 0.316 1.951 7 0.675 0.955 0.291 1.922 8 0.688 0.983 0.205 1.876 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): 159.617 User time (sec): 158.749 System time (sec): 0.868 Elapsed time (sec): 159.814 Maximum memory used (kb): 892084. Average memory used (kb): N/A Minor page faults: 138144 Major page faults: 0 Voluntary context switches: 3911