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 06:43:04 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 0.457 0.267 0.491- 6 1.63 5 1.64 2 0.533 0.495 0.369- 6 1.64 8 1.65 3 0.305 0.351 0.700- 5 1.64 7 1.65 4 0.317 0.617 0.630- 18 0.98 7 1.68 5 0.324 0.238 0.582- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.257 0.504 0.738- 14 1.48 13 1.49 3 1.65 4 1.68 8 0.564 0.656 0.362- 17 1.48 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 0.641 0.270 0.321- 6 1.48 12 0.683 0.376 0.537- 6 1.49 13 0.108 0.510 0.737- 7 1.49 14 0.317 0.536 0.869- 7 1.48 15 0.437 0.725 0.326- 8 1.49 16 0.665 0.683 0.256- 8 1.49 17 0.615 0.709 0.491- 8 1.48 18 0.258 0.638 0.554- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.456926560 0.266851990 0.490663340 0.533218690 0.494796530 0.368823200 0.304828560 0.350519110 0.700108350 0.316676320 0.617498020 0.630100050 0.323917140 0.238130030 0.582305320 0.582712920 0.351268400 0.429940360 0.256769680 0.503545970 0.738313400 0.564054250 0.656449620 0.361711120 0.340554800 0.105900740 0.649112400 0.206262030 0.239924690 0.490245420 0.641282120 0.270319800 0.320747730 0.682818710 0.376396460 0.537158770 0.108295120 0.510430060 0.736581840 0.316847360 0.536144150 0.869101550 0.436604080 0.724642930 0.325634780 0.665266940 0.683400190 0.255633720 0.614606910 0.708653140 0.491136200 0.258444010 0.637646240 0.553740150 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) 0.45692656 0.26685199 0.49066334 0.53321869 0.49479653 0.36882320 0.30482856 0.35051911 0.70010835 0.31667632 0.61749802 0.63010005 0.32391714 0.23813003 0.58230532 0.58271292 0.35126840 0.42994036 0.25676968 0.50354597 0.73831340 0.56405425 0.65644962 0.36171112 0.34055480 0.10590074 0.64911240 0.20626203 0.23992469 0.49024542 0.64128212 0.27031980 0.32074773 0.68281871 0.37639646 0.53715877 0.10829512 0.51043006 0.73658184 0.31684736 0.53614415 0.86910155 0.43660408 0.72464293 0.32563478 0.66526694 0.68340019 0.25563372 0.61460691 0.70865314 0.49113620 0.25844401 0.63764624 0.55374015 position of ions in cartesian coordinates (Angst): 4.56926560 2.66851990 4.90663340 5.33218690 4.94796530 3.68823200 3.04828560 3.50519110 7.00108350 3.16676320 6.17498020 6.30100050 3.23917140 2.38130030 5.82305320 5.82712920 3.51268400 4.29940360 2.56769680 5.03545970 7.38313400 5.64054250 6.56449620 3.61711120 3.40554800 1.05900740 6.49112400 2.06262030 2.39924690 4.90245420 6.41282120 2.70319800 3.20747730 6.82818710 3.76396460 5.37158770 1.08295120 5.10430060 7.36581840 3.16847360 5.36144150 8.69101550 4.36604080 7.24642930 3.25634780 6.65266940 6.83400190 2.55633720 6.14606910 7.08653140 4.91136200 2.58444010 6.37646240 5.53740150 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4058 (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) : 0.3629147E+03 (-0.1432119E+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 = 848.25549656 -Hartree energ DENC = -2643.80259451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75416294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00877448 eigenvalues EBANDS = -274.02590787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.91474958 eV energy without entropy = 362.90597510 energy(sigma->0) = 362.91182476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3630355E+03 (-0.3534520E+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 = 848.25549656 -Hartree energ DENC = -2643.80259451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75416294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00241933 eigenvalues EBANDS = -637.05507697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.12077467 eV energy without entropy = -0.12319400 energy(sigma->0) = -0.12158111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9595462E+02 (-0.9564094E+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 = 848.25549656 -Hartree energ DENC = -2643.80259451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75416294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02125039 eigenvalues EBANDS = -733.02853239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07539903 eV energy without entropy = -96.09664942 energy(sigma->0) = -96.08248249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4176185E+01 (-0.4164954E+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 = 848.25549656 -Hartree energ DENC = -2643.80259451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75416294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02533130 eigenvalues EBANDS = -737.20879815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25158387 eV energy without entropy = -100.27691518 energy(sigma->0) = -100.26002764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8271688E-01 (-0.8268642E-01) number of electron 49.9999999 magnetization augmentation part 2.6662071 magnetization Broyden mixing: rms(total) = 0.22188E+01 rms(broyden)= 0.22178E+01 rms(prec ) = 0.27311E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2643.80259451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75416294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02498946 eigenvalues EBANDS = -737.29117319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33430075 eV energy without entropy = -100.35929021 energy(sigma->0) = -100.34263057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8616017E+01 (-0.3097321E+01) number of electron 49.9999997 magnetization augmentation part 2.1036396 magnetization Broyden mixing: rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01 rms(prec ) = 0.13038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2747.01703861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.51265891 PAW double counting = 3100.11547128 -3038.52138075 entropy T*S EENTRO = 0.02894225 eigenvalues EBANDS = -630.72758441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71828357 eV energy without entropy = -91.74722582 energy(sigma->0) = -91.72793099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8402755E+00 (-0.1810880E+00) number of electron 49.9999999 magnetization augmentation part 2.0163718 magnetization Broyden mixing: rms(total) = 0.48538E+00 rms(broyden)= 0.48532E+00 rms(prec ) = 0.59401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 1.1381 1.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2773.47063369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.60916237 PAW double counting = 4716.89947740 -4655.41091544 entropy T*S EENTRO = 0.02453944 eigenvalues EBANDS = -605.42028588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87800805 eV energy without entropy = -90.90254748 energy(sigma->0) = -90.88618786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3976423E+00 (-0.5664617E-01) number of electron 49.9999999 magnetization augmentation part 2.0396310 magnetization Broyden mixing: rms(total) = 0.16858E+00 rms(broyden)= 0.16856E+00 rms(prec ) = 0.23247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.1904 1.1031 1.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2788.65379411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.85570994 PAW double counting = 5429.92604932 -5368.43766922 entropy T*S EENTRO = 0.02188307 eigenvalues EBANDS = -591.08319254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48036579 eV energy without entropy = -90.50224886 energy(sigma->0) = -90.48766015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9375215E-01 (-0.1372394E-01) number of electron 49.9999998 magnetization augmentation part 2.0432532 magnetization Broyden mixing: rms(total) = 0.44046E-01 rms(broyden)= 0.44024E-01 rms(prec ) = 0.90039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5286 2.3885 1.1106 1.1106 1.5046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2804.88227302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89271233 PAW double counting = 5729.38954688 -5667.95649193 entropy T*S EENTRO = 0.02059395 eigenvalues EBANDS = -575.74134961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38661364 eV energy without entropy = -90.40720760 energy(sigma->0) = -90.39347829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7381699E-02 (-0.5646261E-02) number of electron 49.9999999 magnetization augmentation part 2.0314368 magnetization Broyden mixing: rms(total) = 0.35354E-01 rms(broyden)= 0.35337E-01 rms(prec ) = 0.59179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.2282 2.2282 0.9149 1.1207 1.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2814.15994646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28658259 PAW double counting = 5769.00630685 -5707.58884173 entropy T*S EENTRO = 0.01886148 eigenvalues EBANDS = -566.83284243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37923194 eV energy without entropy = -90.39809343 energy(sigma->0) = -90.38551911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3876734E-02 (-0.9459062E-03) number of electron 49.9999999 magnetization augmentation part 2.0351223 magnetization Broyden mixing: rms(total) = 0.13712E-01 rms(broyden)= 0.13709E-01 rms(prec ) = 0.34443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 2.6254 1.9843 1.0105 1.1803 1.2127 1.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2814.68745362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20805034 PAW double counting = 5710.46060896 -5649.00638141 entropy T*S EENTRO = 0.01896876 eigenvalues EBANDS = -566.26754946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38310868 eV energy without entropy = -90.40207744 energy(sigma->0) = -90.38943160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3974786E-02 (-0.8562078E-03) number of electron 49.9999999 magnetization augmentation part 2.0392534 magnetization Broyden mixing: rms(total) = 0.15176E-01 rms(broyden)= 0.15166E-01 rms(prec ) = 0.25979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.6776 2.6776 1.1628 1.1628 0.9715 1.0428 1.0428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2817.43301273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28964904 PAW double counting = 5710.31882489 -5648.85119900 entropy T*S EENTRO = 0.01884534 eigenvalues EBANDS = -563.62083875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38708346 eV energy without entropy = -90.40592880 energy(sigma->0) = -90.39336524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) :-0.2576585E-02 (-0.2063771E-03) number of electron 49.9999999 magnetization augmentation part 2.0373720 magnetization Broyden mixing: rms(total) = 0.85213E-02 rms(broyden)= 0.85191E-02 rms(prec ) = 0.16114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 3.3412 2.5441 1.9352 0.9147 1.0915 1.0915 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2818.39832880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28344099 PAW double counting = 5695.00919122 -5633.53942501 entropy T*S EENTRO = 0.01835016 eigenvalues EBANDS = -562.65353636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38966005 eV energy without entropy = -90.40801021 energy(sigma->0) = -90.39577677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3635200E-02 (-0.1765537E-03) number of electron 49.9999999 magnetization augmentation part 2.0356567 magnetization Broyden mixing: rms(total) = 0.71737E-02 rms(broyden)= 0.71701E-02 rms(prec ) = 0.10686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6807 4.2043 2.4138 2.4138 1.1452 1.1452 1.0695 0.8596 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2819.90891231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32450709 PAW double counting = 5707.29300660 -5645.82361662 entropy T*S EENTRO = 0.01794609 eigenvalues EBANDS = -561.18687385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39329525 eV energy without entropy = -90.41124134 energy(sigma->0) = -90.39927728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2227240E-02 (-0.4169506E-04) number of electron 49.9999999 magnetization augmentation part 2.0348708 magnetization Broyden mixing: rms(total) = 0.64076E-02 rms(broyden)= 0.64070E-02 rms(prec ) = 0.89437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7243 4.9571 2.5158 2.4625 1.0281 1.0281 1.1279 1.1279 1.1732 0.9114 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.44329355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33768826 PAW double counting = 5710.66121924 -5649.19438934 entropy T*S EENTRO = 0.01790095 eigenvalues EBANDS = -560.66529579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39552249 eV energy without entropy = -90.41342344 energy(sigma->0) = -90.40148947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1259886E-02 (-0.6316771E-04) number of electron 49.9999999 magnetization augmentation part 2.0365288 magnetization Broyden mixing: rms(total) = 0.16398E-02 rms(broyden)= 0.16322E-02 rms(prec ) = 0.33410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8114 5.9338 2.7711 2.4950 1.6942 1.0467 1.0467 1.1083 1.1083 0.8889 0.9162 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.35942786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32328677 PAW double counting = 5705.27390324 -5643.80389747 entropy T*S EENTRO = 0.01806752 eigenvalues EBANDS = -560.73936233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39678237 eV energy without entropy = -90.41484989 energy(sigma->0) = -90.40280488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1083841E-02 (-0.2055242E-04) number of electron 49.9999999 magnetization augmentation part 2.0368680 magnetization Broyden mixing: rms(total) = 0.34098E-02 rms(broyden)= 0.34093E-02 rms(prec ) = 0.42733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7777 6.0822 2.8680 2.2953 1.9880 1.0278 1.0278 1.1648 1.1648 1.0723 0.8777 0.8821 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.33462985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31661974 PAW double counting = 5704.52658205 -5643.05659172 entropy T*S EENTRO = 0.01806269 eigenvalues EBANDS = -560.75855689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39786622 eV energy without entropy = -90.41592891 energy(sigma->0) = -90.40388711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4492198E-03 (-0.5165996E-05) number of electron 49.9999999 magnetization augmentation part 2.0371474 magnetization Broyden mixing: rms(total) = 0.25005E-02 rms(broyden)= 0.25003E-02 rms(prec ) = 0.32202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9100 6.7479 3.6772 2.6186 2.1011 1.6874 1.0797 1.0797 1.1015 1.1015 0.9400 0.9400 0.9204 0.8348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.27449008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31139748 PAW double counting = 5704.73958508 -5643.26830839 entropy T*S EENTRO = 0.01799635 eigenvalues EBANDS = -560.81514362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39831544 eV energy without entropy = -90.41631179 energy(sigma->0) = -90.40431422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2377236E-03 (-0.1422194E-04) number of electron 49.9999999 magnetization augmentation part 2.0363148 magnetization Broyden mixing: rms(total) = 0.93954E-03 rms(broyden)= 0.93676E-03 rms(prec ) = 0.12095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9021 7.2377 3.8875 2.5458 2.3078 1.4901 1.0928 1.0928 1.0604 1.0604 1.1062 1.1062 0.9995 0.9010 0.7414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.35730823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31666303 PAW double counting = 5708.65562432 -5647.18588160 entropy T*S EENTRO = 0.01793736 eigenvalues EBANDS = -560.73623579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39855316 eV energy without entropy = -90.41649052 energy(sigma->0) = -90.40453228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.5699114E-04 (-0.1529777E-05) number of electron 49.9999999 magnetization augmentation part 2.0363445 magnetization Broyden mixing: rms(total) = 0.68357E-03 rms(broyden)= 0.68344E-03 rms(prec ) = 0.85291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8900 7.3782 3.9383 2.5069 2.5069 1.7194 1.1234 1.1234 1.1795 1.1795 1.0384 1.0384 1.0845 0.9317 0.8008 0.8008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.33018467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31522366 PAW double counting = 5707.76024468 -5646.29038717 entropy T*S EENTRO = 0.01797179 eigenvalues EBANDS = -560.76212621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39861015 eV energy without entropy = -90.41658194 energy(sigma->0) = -90.40460075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.5443923E-04 (-0.1403135E-05) number of electron 49.9999999 magnetization augmentation part 2.0363315 magnetization Broyden mixing: rms(total) = 0.44640E-03 rms(broyden)= 0.44611E-03 rms(prec ) = 0.55961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9245 7.6241 4.3297 2.5692 2.5692 1.8832 1.2692 1.2692 1.0895 1.0895 1.3036 1.1622 1.1622 0.9116 0.9019 0.9019 0.7551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.33119023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31557441 PAW double counting = 5707.16213597 -5645.69231869 entropy T*S EENTRO = 0.01799418 eigenvalues EBANDS = -560.76150797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39866459 eV energy without entropy = -90.41665877 energy(sigma->0) = -90.40466265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1549468E-04 (-0.2779907E-06) number of electron 49.9999999 magnetization augmentation part 2.0363330 magnetization Broyden mixing: rms(total) = 0.34092E-03 rms(broyden)= 0.34089E-03 rms(prec ) = 0.40880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 7.6820 4.6138 2.6646 2.6646 1.8385 1.8385 1.2700 1.2700 1.1321 1.1321 1.1232 1.1232 0.8953 0.8953 0.9008 0.9008 0.7445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.33255389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31570155 PAW double counting = 5707.11056122 -5645.64064501 entropy T*S EENTRO = 0.01797146 eigenvalues EBANDS = -560.76036317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39868008 eV energy without entropy = -90.41665154 energy(sigma->0) = -90.40467057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.6139685E-05 (-0.3231116E-06) number of electron 49.9999999 magnetization augmentation part 2.0363330 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.25549656 -Hartree energ DENC = -2820.32732442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31539895 PAW double counting = 5706.74413321 -5645.27409414 entropy T*S EENTRO = 0.01796333 eigenvalues EBANDS = -560.76541091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39868622 eV energy without entropy = -90.41664956 energy(sigma->0) = -90.40467400 -------------------------------------------------------------------------------------------------------- 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 -79.6679 2 -79.6089 3 -79.6578 4 -79.6018 5 -93.0982 6 -93.0267 7 -93.0529 8 -92.6500 9 -39.5880 10 -39.5797 11 -39.5841 12 -39.5796 13 -39.7384 14 -39.7430 15 -39.6513 16 -39.5883 17 -39.6268 18 -43.8247 E-fermi : -5.7508 XC(G=0): -2.6707 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1472 2.00000 2 -23.9197 2.00000 3 -23.6229 2.00000 4 -23.3202 2.00000 5 -14.0888 2.00000 6 -13.3085 2.00000 7 -12.4719 2.00000 8 -11.4843 2.00000 9 -10.4595 2.00000 10 -9.8747 2.00000 11 -9.4332 2.00000 12 -9.1685 2.00000 13 -9.0028 2.00000 14 -8.7444 2.00000 15 -8.2657 2.00000 16 -8.0535 2.00000 17 -7.8583 2.00000 18 -7.6345 2.00000 19 -7.2287 2.00000 20 -6.7880 2.00000 21 -6.6281 2.00000 22 -6.4317 2.00002 23 -6.3996 2.00004 24 -6.1267 2.02313 25 -5.9085 1.97398 26 -0.1273 0.00000 27 0.2064 0.00000 28 0.5943 0.00000 29 0.6465 0.00000 30 0.6626 0.00000 31 1.1037 0.00000 32 1.4841 0.00000 33 1.5563 0.00000 34 1.6471 0.00000 35 1.6657 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1476 2.00000 2 -23.9203 2.00000 3 -23.6234 2.00000 4 -23.3207 2.00000 5 -14.0891 2.00000 6 -13.3089 2.00000 7 -12.4723 2.00000 8 -11.4850 2.00000 9 -10.4583 2.00000 10 -9.8760 2.00000 11 -9.4349 2.00000 12 -9.1681 2.00000 13 -9.0024 2.00000 14 -8.7453 2.00000 15 -8.2664 2.00000 16 -8.0538 2.00000 17 -7.8590 2.00000 18 -7.6345 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-.212E+02 0.555E+01 -.816E+01 -.182E-02 -.276E-03 0.461E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.56927 2.66852 4.90663 -0.107117 -0.034928 0.100428 5.33219 4.94797 3.68823 -0.023762 -0.055856 -0.016289 3.04829 3.50519 7.00108 -0.053144 0.164931 0.057063 3.16676 6.17498 6.30100 -0.491159 -0.291418 -0.009924 3.23917 2.38130 5.82305 0.027359 -0.126738 -0.133188 5.82713 3.51268 4.29940 0.086069 -0.016091 0.050333 2.56770 5.03546 7.38313 0.319282 0.288978 -0.544410 5.64054 6.56450 3.61711 -0.100528 0.087662 -0.106218 3.40555 1.05901 6.49112 -0.004272 0.095407 -0.051632 2.06262 2.39925 4.90245 0.010904 0.000938 0.068144 6.41282 2.70320 3.20748 0.019251 -0.066065 -0.103217 6.82819 3.76396 5.37159 0.026176 0.008488 0.084754 1.08295 5.10430 7.36582 -0.092481 -0.047021 0.047312 3.16847 5.36144 8.69102 0.018316 0.025666 0.104129 4.36604 7.24643 3.25635 -0.025564 0.033844 0.010598 6.65267 6.83400 2.55634 0.031887 0.004129 -0.041683 6.14607 7.08653 4.91136 0.048742 0.006704 0.123397 2.58444 6.37646 5.53740 0.310040 -0.078629 0.360403 ----------------------------------------------------------------------------------- total drift: 0.011246 0.000919 -0.001642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3986862235 eV energy without entropy= -90.4166495571 energy(sigma->0) = -90.40467400 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.973 0.005 4.214 4 1.247 2.925 0.010 4.183 5 0.669 0.954 0.309 1.932 6 0.670 0.965 0.316 1.951 7 0.675 0.953 0.288 1.916 8 0.688 0.982 0.205 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 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.151 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 0.151 0.005 0.000 0.157 -------------------------------------------------- tot 9.17 15.72 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.147 User time (sec): 161.215 System time (sec): 0.932 Elapsed time (sec): 162.685 Maximum memory used (kb): 887924. Average memory used (kb): N/A Minor page faults: 168130 Major page faults: 0 Voluntary context switches: 6406