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 10:19:00 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 0.462 0.278 0.490- 5 1.64 6 1.65 2 0.593 0.499 0.554- 6 1.64 8 1.66 3 0.231 0.352 0.627- 7 1.65 5 1.66 4 0.335 0.576 0.532- 7 1.65 8 1.75 5 0.318 0.231 0.554- 9 1.48 10 1.49 1 1.64 3 1.66 6 0.608 0.354 0.479- 12 1.48 11 1.50 2 1.64 1 1.65 7 0.266 0.508 0.666- 14 1.48 13 1.51 3 1.65 4 1.65 8 0.497 0.609 0.475- 16 1.46 17 1.53 2 1.66 4 1.75 9 0.346 0.136 0.664- 5 1.48 10 0.240 0.172 0.442- 5 1.49 11 0.634 0.384 0.335- 6 1.50 12 0.715 0.274 0.544- 6 1.48 13 0.142 0.577 0.718- 7 1.51 14 0.376 0.522 0.765- 7 1.48 15 0.417 0.768 0.458- 16 0.475 0.587 0.332- 8 1.46 17 0.602 0.721 0.469- 8 1.53 18 0.353 0.727 0.428- 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) 0.461701550 0.278315980 0.490035980 0.592589760 0.498566560 0.554065330 0.230662330 0.351538660 0.626782950 0.335297910 0.575769940 0.532300750 0.318495290 0.230683960 0.554119610 0.607889490 0.353648190 0.479188130 0.266150900 0.507647920 0.665780720 0.497431800 0.609378090 0.474552960 0.345649930 0.135551880 0.663625470 0.240417400 0.171949570 0.442074250 0.633737640 0.384440860 0.334773170 0.715250300 0.273945860 0.543661870 0.141824310 0.576860010 0.717767470 0.375872880 0.521691930 0.764677980 0.416925950 0.767566450 0.458262860 0.475332680 0.586917610 0.331697990 0.601974520 0.720613890 0.469226040 0.352881550 0.727430960 0.428464950 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) 0.46170155 0.27831598 0.49003598 0.59258976 0.49856656 0.55406533 0.23066233 0.35153866 0.62678295 0.33529791 0.57576994 0.53230075 0.31849529 0.23068396 0.55411961 0.60788949 0.35364819 0.47918813 0.26615090 0.50764792 0.66578072 0.49743180 0.60937809 0.47455296 0.34564993 0.13555188 0.66362547 0.24041740 0.17194957 0.44207425 0.63373764 0.38444086 0.33477317 0.71525030 0.27394586 0.54366187 0.14182431 0.57686001 0.71776747 0.37587288 0.52169193 0.76467798 0.41692595 0.76756645 0.45826286 0.47533268 0.58691761 0.33169799 0.60197452 0.72061389 0.46922604 0.35288155 0.72743096 0.42846495 position of ions in cartesian coordinates (Angst): 4.61701550 2.78315980 4.90035980 5.92589760 4.98566560 5.54065330 2.30662330 3.51538660 6.26782950 3.35297910 5.75769940 5.32300750 3.18495290 2.30683960 5.54119610 6.07889490 3.53648190 4.79188130 2.66150900 5.07647920 6.65780720 4.97431800 6.09378090 4.74552960 3.45649930 1.35551880 6.63625470 2.40417400 1.71949570 4.42074250 6.33737640 3.84440860 3.34773170 7.15250300 2.73945860 5.43661870 1.41824310 5.76860010 7.17767470 3.75872880 5.21691930 7.64677980 4.16925950 7.67566450 4.58262860 4.75332680 5.86917610 3.31697990 6.01974520 7.20613890 4.69226040 3.52881550 7.27430960 4.28464950 -------------------------------------------------------------------------------------------------------- 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 1348 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3756257E+03 (-0.1433286E+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 = 1209.34100735 -Hartree energ DENC = -3000.64378285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87482698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00128922 eigenvalues EBANDS = -266.67245000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.62570869 eV energy without entropy = 375.62441947 energy(sigma->0) = 375.62527895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3708231E+03 (-0.3588350E+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 = 1209.34100735 -Hartree energ DENC = -3000.64378285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87482698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00594831 eigenvalues EBANDS = -637.50023308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.80258470 eV energy without entropy = 4.79663639 energy(sigma->0) = 4.80060193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9915794E+02 (-0.9876087E+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 = 1209.34100735 -Hartree energ DENC = -3000.64378285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87482698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02721334 eigenvalues EBANDS = -736.67943636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.35535355 eV energy without entropy = -94.38256689 energy(sigma->0) = -94.36442467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4600073E+01 (-0.4581154E+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 = 1209.34100735 -Hartree energ DENC = -3000.64378285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87482698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02428502 eigenvalues EBANDS = -741.27658145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.95542696 eV energy without entropy = -98.97971198 energy(sigma->0) = -98.96352197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9329211E-01 (-0.9323684E-01) number of electron 50.0000031 magnetization augmentation part 2.6627721 magnetization Broyden mixing: rms(total) = 0.22208E+01 rms(broyden)= 0.22200E+01 rms(prec ) = 0.27227E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3000.64378285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87482698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02433252 eigenvalues EBANDS = -741.36992105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.04871907 eV energy without entropy = -99.07305158 energy(sigma->0) = -99.05682990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8365422E+01 (-0.2972201E+01) number of electron 50.0000025 magnetization augmentation part 2.0903527 magnetization Broyden mixing: rms(total) = 0.11593E+01 rms(broyden)= 0.11589E+01 rms(prec ) = 0.12926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 1.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3102.00874202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.43486030 PAW double counting = 3110.66691157 -3048.98141177 entropy T*S EENTRO = 0.01673256 eigenvalues EBANDS = -636.78780612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.68329694 eV energy without entropy = -90.70002951 energy(sigma->0) = -90.68887447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8172358E+00 (-0.1722462E+00) number of electron 50.0000025 magnetization augmentation part 2.0076970 magnetization Broyden mixing: rms(total) = 0.48129E+00 rms(broyden)= 0.48122E+00 rms(prec ) = 0.58969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 1.1194 1.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3128.31267809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.41004893 PAW double counting = 4731.45804733 -4669.85083989 entropy T*S EENTRO = 0.01839153 eigenvalues EBANDS = -611.56518949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.86606114 eV energy without entropy = -89.88445267 energy(sigma->0) = -89.87219165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3954971E+00 (-0.5786213E-01) number of electron 50.0000025 magnetization augmentation part 2.0320526 magnetization Broyden mixing: rms(total) = 0.16075E+00 rms(broyden)= 0.16073E+00 rms(prec ) = 0.22637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.1855 1.1048 1.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3144.99720262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64227493 PAW double counting = 5484.24572560 -5422.62488503 entropy T*S EENTRO = 0.02050811 eigenvalues EBANDS = -595.73314361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47056407 eV energy without entropy = -89.49107218 energy(sigma->0) = -89.47740011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9429728E-01 (-0.1304166E-01) number of electron 50.0000026 magnetization augmentation part 2.0316632 magnetization Broyden mixing: rms(total) = 0.44297E-01 rms(broyden)= 0.44277E-01 rms(prec ) = 0.91367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 2.3454 1.0790 1.0790 1.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3161.91653778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62938421 PAW double counting = 5774.43468130 -5712.86563782 entropy T*S EENTRO = 0.02048332 eigenvalues EBANDS = -579.65479856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37626679 eV energy without entropy = -89.39675011 energy(sigma->0) = -89.38309456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1101897E-01 (-0.3550539E-02) number of electron 50.0000026 magnetization augmentation part 2.0230837 magnetization Broyden mixing: rms(total) = 0.29697E-01 rms(broyden)= 0.29688E-01 rms(prec ) = 0.58227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6358 2.4776 2.4776 0.9486 1.1375 1.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3170.46827676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95473344 PAW double counting = 5787.76937065 -5726.20883744 entropy T*S EENTRO = 0.02061648 eigenvalues EBANDS = -571.40901272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36524781 eV energy without entropy = -89.38586429 energy(sigma->0) = -89.37211997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2962264E-02 (-0.1088659E-02) number of electron 50.0000026 magnetization augmentation part 2.0286365 magnetization Broyden mixing: rms(total) = 0.16745E-01 rms(broyden)= 0.16735E-01 rms(prec ) = 0.33856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 2.6491 2.2181 1.0651 1.0651 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3173.99876990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96042228 PAW double counting = 5710.68792306 -5649.08768459 entropy T*S EENTRO = 0.02132776 eigenvalues EBANDS = -567.92758722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36821008 eV energy without entropy = -89.38953783 energy(sigma->0) = -89.37531933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1619476E-02 (-0.3331011E-03) number of electron 50.0000026 magnetization augmentation part 2.0249538 magnetization Broyden mixing: rms(total) = 0.99312E-02 rms(broyden)= 0.99271E-02 rms(prec ) = 0.23461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 3.0013 2.5028 1.6317 1.0799 1.0799 0.9575 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3176.34239911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04788200 PAW double counting = 5730.98566316 -5669.39036339 entropy T*S EENTRO = 0.02115331 eigenvalues EBANDS = -565.66792406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36982955 eV energy without entropy = -89.39098286 energy(sigma->0) = -89.37688066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.4602128E-02 (-0.3483607E-03) number of electron 50.0000026 magnetization augmentation part 2.0278951 magnetization Broyden mixing: rms(total) = 0.10294E-01 rms(broyden)= 0.10290E-01 rms(prec ) = 0.16473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6497 3.3894 2.3293 2.3293 0.9337 1.1268 1.1268 0.9812 0.9812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3177.93199723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03511582 PAW double counting = 5711.06127401 -5649.44801159 entropy T*S EENTRO = 0.02130796 eigenvalues EBANDS = -564.08827919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37443168 eV energy without entropy = -89.39573964 energy(sigma->0) = -89.38153434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2614442E-02 (-0.1231724E-03) number of electron 50.0000026 magnetization augmentation part 2.0260379 magnetization Broyden mixing: rms(total) = 0.33326E-02 rms(broyden)= 0.33280E-02 rms(prec ) = 0.80913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 4.4802 2.5857 2.1914 1.0577 1.0577 1.1234 1.1234 1.0192 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.03050462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06574679 PAW double counting = 5720.34959118 -5658.74155784 entropy T*S EENTRO = 0.02151912 eigenvalues EBANDS = -563.01799929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37704612 eV energy without entropy = -89.39856524 energy(sigma->0) = -89.38421916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3038676E-02 (-0.5532898E-04) number of electron 50.0000026 magnetization augmentation part 2.0258684 magnetization Broyden mixing: rms(total) = 0.38040E-02 rms(broyden)= 0.38023E-02 rms(prec ) = 0.61880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8313 5.6814 2.7088 2.2920 1.6725 0.9899 0.9899 1.0997 1.0997 0.9019 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.41653737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06026442 PAW double counting = 5720.34942835 -5658.74098850 entropy T*S EENTRO = 0.02157253 eigenvalues EBANDS = -562.62998277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38008480 eV energy without entropy = -89.40165733 energy(sigma->0) = -89.38727564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.2100824E-02 (-0.2020310E-04) number of electron 50.0000026 magnetization augmentation part 2.0258182 magnetization Broyden mixing: rms(total) = 0.20873E-02 rms(broyden)= 0.20870E-02 rms(prec ) = 0.33672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9212 6.4155 2.9211 2.5072 1.9836 1.0464 1.0464 1.1172 1.1172 0.8986 1.0649 1.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.56150538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05830369 PAW double counting = 5723.65032589 -5662.04282274 entropy T*S EENTRO = 0.02155141 eigenvalues EBANDS = -562.48419704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38218563 eV energy without entropy = -89.40373703 energy(sigma->0) = -89.38936943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1266936E-02 (-0.2701268E-04) number of electron 50.0000026 magnetization augmentation part 2.0264507 magnetization Broyden mixing: rms(total) = 0.19578E-02 rms(broyden)= 0.19562E-02 rms(prec ) = 0.26158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9763 6.9608 3.5814 2.5867 2.0644 1.5182 1.0397 1.0397 1.1037 1.1037 0.9153 0.9011 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.49583912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05082414 PAW double counting = 5722.42511815 -5660.81688138 entropy T*S EENTRO = 0.02153114 eigenvalues EBANDS = -562.54436403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38345256 eV energy without entropy = -89.40498370 energy(sigma->0) = -89.39062961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2848706E-03 (-0.2641829E-05) number of electron 50.0000026 magnetization augmentation part 2.0263700 magnetization Broyden mixing: rms(total) = 0.10945E-02 rms(broyden)= 0.10944E-02 rms(prec ) = 0.14200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0084 7.3798 3.8775 2.6216 2.2514 1.6132 1.0978 1.0978 1.0735 1.0735 1.0945 1.0945 0.9522 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.50118682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05090185 PAW double counting = 5722.65211365 -5661.04431560 entropy T*S EENTRO = 0.02155472 eigenvalues EBANDS = -562.53896377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38373743 eV energy without entropy = -89.40529216 energy(sigma->0) = -89.39092234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.1653064E-03 (-0.4384487E-05) number of electron 50.0000026 magnetization augmentation part 2.0262241 magnetization Broyden mixing: rms(total) = 0.39111E-03 rms(broyden)= 0.38943E-03 rms(prec ) = 0.55569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0046 7.5364 4.3248 2.5305 2.5305 1.8067 1.0867 1.0867 1.1082 1.1082 1.0022 1.0022 1.0850 0.9698 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.48033431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05034749 PAW double counting = 5722.69150177 -5661.08356708 entropy T*S EENTRO = 0.02157403 eigenvalues EBANDS = -562.55958319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38390274 eV energy without entropy = -89.40547677 energy(sigma->0) = -89.39109408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4607848E-04 (-0.3634928E-06) number of electron 50.0000026 magnetization augmentation part 2.0261929 magnetization Broyden mixing: rms(total) = 0.36577E-03 rms(broyden)= 0.36571E-03 rms(prec ) = 0.48439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0279 7.8740 4.5386 2.6549 2.6549 1.9452 1.1367 1.1367 1.3355 1.0661 1.0661 1.1242 1.1242 0.9486 0.9486 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.47338170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05011258 PAW double counting = 5722.56937967 -5660.96140235 entropy T*S EENTRO = 0.02156970 eigenvalues EBANDS = -562.56638525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38394882 eV energy without entropy = -89.40551851 energy(sigma->0) = -89.39113872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 413 total energy-change (2. order) :-0.2778938E-04 (-0.3214502E-06) number of electron 50.0000026 magnetization augmentation part 2.0261582 magnetization Broyden mixing: rms(total) = 0.24715E-03 rms(broyden)= 0.24708E-03 rms(prec ) = 0.31901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0136 7.9223 4.7066 2.7349 2.6753 1.9829 1.8179 1.1348 1.1348 1.0831 1.0831 1.1052 1.1052 0.9765 0.9765 0.9074 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.47813340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05046770 PAW double counting = 5722.49928967 -5660.89131783 entropy T*S EENTRO = 0.02156395 eigenvalues EBANDS = -562.56200524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38397661 eV energy without entropy = -89.40554056 energy(sigma->0) = -89.39116459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1187426E-04 (-0.2640367E-06) number of electron 50.0000026 magnetization augmentation part 2.0262103 magnetization Broyden mixing: rms(total) = 0.11830E-03 rms(broyden)= 0.11805E-03 rms(prec ) = 0.15579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9764 7.9405 4.7543 2.7888 2.7888 1.8966 1.8966 1.1731 1.1731 1.0927 1.0927 1.0880 1.0880 1.0210 1.0210 0.9778 0.9033 0.9033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.47062849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05001816 PAW double counting = 5722.28644849 -5660.67832770 entropy T*S EENTRO = 0.02156093 eigenvalues EBANDS = -562.56921840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38398848 eV energy without entropy = -89.40554941 energy(sigma->0) = -89.39117546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1782041E-05 (-0.7542045E-07) number of electron 50.0000026 magnetization augmentation part 2.0262103 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1209.34100735 -Hartree energ DENC = -3179.46986067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04995625 PAW double counting = 5722.26785181 -5660.65973473 entropy T*S EENTRO = 0.02156357 eigenvalues EBANDS = -562.56992504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38399026 eV energy without entropy = -89.40555383 energy(sigma->0) = -89.39117812 -------------------------------------------------------------------------------------------------------- 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 -79.6600 2 -79.5108 3 -79.6387 4 -79.3336 5 -93.1166 6 -93.0562 7 -93.0277 8 -93.3376 9 -39.5923 10 -39.7130 11 -39.5112 12 -39.8041 13 -39.7746 14 -39.4764 15 -41.8099 16 -39.5960 17 -39.6403 18 -41.8409 E-fermi : -5.6043 XC(G=0): -2.5435 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2442 2.00000 2 -23.7616 2.00000 3 -23.5075 2.00000 4 -22.9996 2.00000 5 -14.2336 2.00000 6 -13.5333 2.00000 7 -12.6196 2.00000 8 -11.3802 2.00000 9 -10.5784 2.00000 10 -10.1040 2.00000 11 -9.7352 2.00000 12 -9.4324 2.00000 13 -9.0224 2.00000 14 -8.6170 2.00000 15 -8.4742 2.00000 16 -8.1195 2.00000 17 -7.8432 2.00000 18 -7.7066 2.00000 19 -7.2158 2.00000 20 -7.0761 2.00000 21 -6.6480 2.00000 22 -6.4205 2.00000 23 -6.3101 2.00001 24 -5.9303 2.04338 25 -5.7562 1.95772 26 -0.2581 0.00000 27 0.1146 0.00000 28 0.4735 0.00000 29 0.4960 0.00000 30 0.8035 0.00000 31 1.0311 0.00000 32 1.2948 0.00000 33 1.5712 0.00000 34 1.6793 0.00000 35 1.7979 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2447 2.00000 2 -23.7622 2.00000 3 -23.5079 2.00000 4 -23.0001 2.00000 5 -14.2337 2.00000 6 -13.5335 2.00000 7 -12.6199 2.00000 8 -11.3804 2.00000 9 -10.5785 2.00000 10 -10.1044 2.00000 11 -9.7357 2.00000 12 -9.4305 2.00000 13 -9.0283 2.00000 14 -8.6178 2.00000 15 -8.4746 2.00000 16 -8.1167 2.00000 17 -7.8447 2.00000 18 -7.7071 2.00000 19 -7.2158 2.00000 20 -7.0765 2.00000 21 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0.675E+01 0.892E+00 0.281E+01 -.249E-03 0.517E-03 -.336E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.61702 2.78316 4.90036 0.080396 -0.136055 -0.050693 5.92590 4.98567 5.54065 -0.032064 0.029374 0.080574 2.30662 3.51539 6.26783 0.100482 -0.036650 -0.089627 3.35298 5.75770 5.32301 0.877918 0.104148 0.282325 3.18495 2.30684 5.54120 0.003714 0.051532 0.130193 6.07889 3.53648 4.79188 -0.172976 -0.486295 -0.251585 2.66151 5.07648 6.65781 0.400036 0.202738 -0.003542 4.97432 6.09378 4.74553 -0.493897 -0.311129 0.108661 3.45650 1.35552 6.63625 0.041542 -0.307095 0.069751 2.40417 1.71950 4.42074 -0.095233 0.042065 0.070170 6.33738 3.84441 3.34773 0.069408 -0.332247 0.121247 7.15250 2.73946 5.43662 -0.031315 -0.023573 0.026627 1.41824 5.76860 7.17767 0.295678 -0.241741 -0.442400 3.75873 5.21692 7.64678 -0.088443 -0.276914 0.451813 4.16926 7.67566 4.58263 -1.106867 0.783999 -0.863571 4.75333 5.86918 3.31698 0.111119 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2.934 0.005 4.184 5 0.673 0.952 0.303 1.927 6 0.677 0.963 0.308 1.948 7 0.672 0.957 0.299 1.928 8 0.663 0.922 0.291 1.876 9 0.154 0.001 0.000 0.155 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.148 0.001 0.000 0.148 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.156 0.001 0.000 0.157 17 0.147 0.001 0.000 0.147 18 0.143 0.002 0.000 0.145 -------------------------------------------------- tot 9.17 15.62 1.22 26.01 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): 157.416 User time (sec): 156.580 System time (sec): 0.836 Elapsed time (sec): 157.610 Maximum memory used (kb): 888932. Average memory used (kb): N/A Minor page faults: 114133 Major page faults: 0 Voluntary context switches: 4108