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 09:42:55 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 0.481 0.204 0.503- 6 1.64 5 1.65 2 0.571 0.450 0.434- 6 1.64 8 1.64 3 0.317 0.357 0.655- 5 1.64 7 1.64 4 0.351 0.584 0.510- 7 1.64 8 1.65 5 0.340 0.210 0.586- 9 1.48 10 1.48 3 1.64 1 1.65 6 0.611 0.292 0.455- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.289 0.519 0.648- 14 1.48 13 1.48 3 1.64 4 1.64 8 0.496 0.596 0.433- 17 1.49 16 1.49 2 1.64 4 1.65 9 0.341 0.112 0.697- 5 1.48 10 0.232 0.183 0.488- 5 1.48 11 0.662 0.242 0.325- 6 1.48 12 0.714 0.283 0.562- 6 1.49 13 0.142 0.541 0.652- 7 1.48 14 0.357 0.584 0.762- 7 1.48 15 0.340 0.913 0.486- 18 0.75 16 0.471 0.636 0.292- 8 1.49 17 0.587 0.692 0.500- 8 1.49 18 0.309 0.873 0.543- 15 0.75 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) 0.481237330 0.203652360 0.502734090 0.571213120 0.449726800 0.433560340 0.317093130 0.357281490 0.654842610 0.351048990 0.584163120 0.509985480 0.339705150 0.210091960 0.586469710 0.610912480 0.292474590 0.455301090 0.288900150 0.518977650 0.647545570 0.496154280 0.595581050 0.432775440 0.341427450 0.111946100 0.696996660 0.231931440 0.183258480 0.488169960 0.661550560 0.242374860 0.325181690 0.713606300 0.283499320 0.562303320 0.142343780 0.541317170 0.651865870 0.356811340 0.584363830 0.761942510 0.339718150 0.912545390 0.486327160 0.470969390 0.636267720 0.291907400 0.586954800 0.691795990 0.500484570 0.308507920 0.873200020 0.542664230 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) 0.48123733 0.20365236 0.50273409 0.57121312 0.44972680 0.43356034 0.31709313 0.35728149 0.65484261 0.35104899 0.58416312 0.50998548 0.33970515 0.21009196 0.58646971 0.61091248 0.29247459 0.45530109 0.28890015 0.51897765 0.64754557 0.49615428 0.59558105 0.43277544 0.34142745 0.11194610 0.69699666 0.23193144 0.18325848 0.48816996 0.66155056 0.24237486 0.32518169 0.71360630 0.28349932 0.56230332 0.14234378 0.54131717 0.65186587 0.35681134 0.58436383 0.76194251 0.33971815 0.91254539 0.48632716 0.47096939 0.63626772 0.29190740 0.58695480 0.69179599 0.50048457 0.30850792 0.87320002 0.54266423 position of ions in cartesian coordinates (Angst): 4.81237330 2.03652360 5.02734090 5.71213120 4.49726800 4.33560340 3.17093130 3.57281490 6.54842610 3.51048990 5.84163120 5.09985480 3.39705150 2.10091960 5.86469710 6.10912480 2.92474590 4.55301090 2.88900150 5.18977650 6.47545570 4.96154280 5.95581050 4.32775440 3.41427450 1.11946100 6.96996660 2.31931440 1.83258480 4.88169960 6.61550560 2.42374860 3.25181690 7.13606300 2.83499320 5.62303320 1.42343780 5.41317170 6.51865870 3.56811340 5.84363830 7.61942510 3.39718150 9.12545390 4.86327160 4.70969390 6.36267720 2.91907400 5.86954800 6.91795990 5.00484570 3.08507920 8.73200020 5.42664230 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1347 Maximum index for augmentation-charges 4067 (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 : 624 total energy-change (2. order) : 0.3756254E+03 (-0.1428807E+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 = 1092.71556109 -Hartree energ DENC = -2883.14245072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14155342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01043163 eigenvalues EBANDS = -266.82451894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.62539447 eV energy without entropy = 375.61496284 energy(sigma->0) = 375.62191726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3710296E+03 (-0.3597143E+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 = 1092.71556109 -Hartree energ DENC = -2883.14245072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14155342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00406275 eigenvalues EBANDS = -637.84777092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.59577361 eV energy without entropy = 4.59171086 energy(sigma->0) = 4.59441936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1008859E+03 (-0.1005713E+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 = 1092.71556109 -Hartree energ DENC = -2883.14245072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14155342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01334022 eigenvalues EBANDS = -738.74297685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.29015485 eV energy without entropy = -96.30349507 energy(sigma->0) = -96.29460159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4936286E+01 (-0.4924402E+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 = 1092.71556109 -Hartree energ DENC = -2883.14245072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14155342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01559713 eigenvalues EBANDS = -743.68152013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22644122 eV energy without entropy = -101.24203834 energy(sigma->0) = -101.23164026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9871603E-01 (-0.9867250E-01) number of electron 49.9999998 magnetization augmentation part 2.7058019 magnetization Broyden mixing: rms(total) = 0.22775E+01 rms(broyden)= 0.22766E+01 rms(prec ) = 0.27801E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -2883.14245072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14155342 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01539731 eigenvalues EBANDS = -743.78003634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32515725 eV energy without entropy = -101.34055456 energy(sigma->0) = -101.33028968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8691772E+01 (-0.3095245E+01) number of electron 49.9999999 magnetization augmentation part 2.1401230 magnetization Broyden mixing: rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01 rms(prec ) = 0.13242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 1.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -2985.32125543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97779742 PAW double counting = 3167.00224819 -3105.40630385 entropy T*S EENTRO = 0.01678782 eigenvalues EBANDS = -638.25337165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63338522 eV energy without entropy = -92.65017304 energy(sigma->0) = -92.63898116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8771440E+00 (-0.1714977E+00) number of electron 49.9999999 magnetization augmentation part 2.0530882 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00 rms(prec ) = 0.58352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 1.1153 1.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3012.16287276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.18261288 PAW double counting = 4902.33794743 -4840.88086902 entropy T*S EENTRO = 0.01472431 eigenvalues EBANDS = -612.59849630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75624117 eV energy without entropy = -91.77096548 energy(sigma->0) = -91.76114928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3789530E+00 (-0.5474405E-01) number of electron 50.0000000 magnetization augmentation part 2.0721528 magnetization Broyden mixing: rms(total) = 0.16131E+00 rms(broyden)= 0.16130E+00 rms(prec ) = 0.22105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1901 1.1137 1.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3027.94404963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49048005 PAW double counting = 5680.90375903 -5619.46267053 entropy T*S EENTRO = 0.01337268 eigenvalues EBANDS = -597.72889208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37728819 eV energy without entropy = -91.39066088 energy(sigma->0) = -91.38174576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8361405E-01 (-0.1272400E-01) number of electron 50.0000000 magnetization augmentation part 2.0736674 magnetization Broyden mixing: rms(total) = 0.42254E-01 rms(broyden)= 0.42234E-01 rms(prec ) = 0.86159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5824 2.4534 1.0948 1.0948 1.6866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3043.76956478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48968045 PAW double counting = 5978.17640193 -5916.79196363 entropy T*S EENTRO = 0.01325227 eigenvalues EBANDS = -582.76219267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29367415 eV energy without entropy = -91.30692642 energy(sigma->0) = -91.29809157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9691426E-02 (-0.4337512E-02) number of electron 50.0000000 magnetization augmentation part 2.0638750 magnetization Broyden mixing: rms(total) = 0.29552E-01 rms(broyden)= 0.29542E-01 rms(prec ) = 0.52954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6568 2.5029 2.5029 0.9554 1.1613 1.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3053.86753736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88233931 PAW double counting = 5992.93624483 -5931.56430619 entropy T*S EENTRO = 0.01349042 eigenvalues EBANDS = -573.03492602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28398272 eV energy without entropy = -91.29747314 energy(sigma->0) = -91.28847953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4925564E-02 (-0.1269044E-02) number of electron 49.9999999 magnetization augmentation part 2.0709925 magnetization Broyden mixing: rms(total) = 0.15296E-01 rms(broyden)= 0.15289E-01 rms(prec ) = 0.30367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6953 2.8743 2.0318 2.0318 0.9438 1.1450 1.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3055.23107835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78352898 PAW double counting = 5906.13549806 -5844.71558201 entropy T*S EENTRO = 0.01349418 eigenvalues EBANDS = -571.62548143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28890829 eV energy without entropy = -91.30240246 energy(sigma->0) = -91.29340635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3176621E-02 (-0.2974894E-03) number of electron 49.9999999 magnetization augmentation part 2.0709256 magnetization Broyden mixing: rms(total) = 0.10639E-01 rms(broyden)= 0.10638E-01 rms(prec ) = 0.18619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8429 3.8844 2.5374 2.1594 1.1653 1.1653 0.9389 1.0497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3058.40998821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89273704 PAW double counting = 5931.64802534 -5870.22610929 entropy T*S EENTRO = 0.01346023 eigenvalues EBANDS = -568.56092229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29208491 eV energy without entropy = -91.30554514 energy(sigma->0) = -91.29657165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.3944627E-02 (-0.2186825E-03) number of electron 49.9999999 magnetization augmentation part 2.0676435 magnetization Broyden mixing: rms(total) = 0.52180E-02 rms(broyden)= 0.52131E-02 rms(prec ) = 0.91228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8330 4.2186 2.3536 2.3536 0.9514 1.3289 1.1295 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.19590488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91624527 PAW double counting = 5933.76219025 -5872.34319247 entropy T*S EENTRO = 0.01350862 eigenvalues EBANDS = -566.79958861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29602953 eV energy without entropy = -91.30953815 energy(sigma->0) = -91.30053241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3483008E-02 (-0.9134726E-04) number of electron 49.9999999 magnetization augmentation part 2.0694602 magnetization Broyden mixing: rms(total) = 0.32156E-02 rms(broyden)= 0.32131E-02 rms(prec ) = 0.53941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9797 5.7686 2.6957 2.3943 1.8240 1.1239 1.1239 0.9119 0.9873 0.9873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.35092801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90011366 PAW double counting = 5932.27977382 -5870.85785004 entropy T*S EENTRO = 0.01356891 eigenvalues EBANDS = -566.63490316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29951254 eV energy without entropy = -91.31308145 energy(sigma->0) = -91.30403551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1377900E-02 (-0.2044653E-04) number of electron 49.9999999 magnetization augmentation part 2.0688190 magnetization Broyden mixing: rms(total) = 0.23558E-02 rms(broyden)= 0.23551E-02 rms(prec ) = 0.36962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9160 6.0709 2.7549 2.1052 2.1052 1.1417 1.1417 0.9393 0.9393 0.9810 0.9810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.61104480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90643135 PAW double counting = 5935.77800887 -5874.35895113 entropy T*S EENTRO = 0.01356792 eigenvalues EBANDS = -566.37961494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30089044 eV energy without entropy = -91.31445836 energy(sigma->0) = -91.30541308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.7245459E-03 (-0.1371762E-04) number of electron 49.9999999 magnetization augmentation part 2.0688139 magnetization Broyden mixing: rms(total) = 0.10454E-02 rms(broyden)= 0.10438E-02 rms(prec ) = 0.20618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0098 6.8649 3.2233 2.5175 2.0477 1.1671 1.1671 1.1895 0.9380 0.9380 1.0273 1.0273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.53049749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89960687 PAW double counting = 5932.70313766 -5871.28259616 entropy T*S EENTRO = 0.01353418 eigenvalues EBANDS = -566.45551232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30161499 eV energy without entropy = -91.31514916 energy(sigma->0) = -91.30612638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.7214291E-03 (-0.6990020E-05) number of electron 49.9999999 magnetization augmentation part 2.0687219 magnetization Broyden mixing: rms(total) = 0.12484E-02 rms(broyden)= 0.12482E-02 rms(prec ) = 0.16600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9999 7.1568 3.5258 2.5821 1.9273 1.9273 1.1489 1.1489 0.9344 0.9344 0.9481 0.9481 0.8167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.55311201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90063904 PAW double counting = 5933.96558484 -5872.54531267 entropy T*S EENTRO = 0.01353377 eigenvalues EBANDS = -566.43438166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30233642 eV energy without entropy = -91.31587018 energy(sigma->0) = -91.30684767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1756445E-03 (-0.1101114E-05) number of electron 49.9999999 magnetization augmentation part 2.0687000 magnetization Broyden mixing: rms(total) = 0.80074E-03 rms(broyden)= 0.80071E-03 rms(prec ) = 0.10689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1205 7.5741 4.3946 2.6213 2.6213 1.8992 1.0659 1.0659 1.1662 1.1662 1.1401 0.9545 0.9486 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.53542672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89998544 PAW double counting = 5932.85065651 -5871.43018768 entropy T*S EENTRO = 0.01353986 eigenvalues EBANDS = -566.45179174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30251206 eV energy without entropy = -91.31605192 energy(sigma->0) = -91.30702535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1487595E-03 (-0.4177262E-05) number of electron 49.9999999 magnetization augmentation part 2.0686266 magnetization Broyden mixing: rms(total) = 0.54827E-03 rms(broyden)= 0.54738E-03 rms(prec ) = 0.71088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0263 7.5691 4.4977 2.6110 2.6110 1.8653 1.0614 1.0614 1.1605 1.1605 1.3094 0.9592 0.9592 0.9316 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.51018834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89886238 PAW double counting = 5931.73407816 -5870.31363361 entropy T*S EENTRO = 0.01355456 eigenvalues EBANDS = -566.47604626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30266082 eV energy without entropy = -91.31621538 energy(sigma->0) = -91.30717901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1186256E-04 (-0.3211671E-06) number of electron 49.9999999 magnetization augmentation part 2.0686476 magnetization Broyden mixing: rms(total) = 0.37346E-03 rms(broyden)= 0.37342E-03 rms(prec ) = 0.47536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0096 7.6904 4.5715 2.6648 2.5060 1.8341 1.1559 1.1559 1.5476 1.1455 1.1455 1.0104 1.0104 0.9670 0.9670 0.7716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.51199147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89888602 PAW double counting = 5931.93825179 -5870.51783143 entropy T*S EENTRO = 0.01354797 eigenvalues EBANDS = -566.47424785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30267268 eV energy without entropy = -91.31622065 energy(sigma->0) = -91.30718867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.1396610E-04 (-0.5311719E-06) number of electron 49.9999999 magnetization augmentation part 2.0686791 magnetization Broyden mixing: rms(total) = 0.15089E-03 rms(broyden)= 0.15022E-03 rms(prec ) = 0.20036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0274 7.9067 4.8945 2.9064 2.5392 2.0436 1.8902 1.1577 1.1577 1.1324 1.1324 1.0125 1.0125 1.0016 0.9479 0.9177 0.7847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.51821957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89919212 PAW double counting = 5932.15246604 -5870.73207830 entropy T*S EENTRO = 0.01354206 eigenvalues EBANDS = -566.46830128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30268665 eV energy without entropy = -91.31622871 energy(sigma->0) = -91.30720067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.6484543E-05 (-0.1028593E-06) number of electron 49.9999999 magnetization augmentation part 2.0686791 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.71556109 -Hartree energ DENC = -3060.52027912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89936030 PAW double counting = 5932.16435559 -5870.74406592 entropy T*S EENTRO = 0.01354451 eigenvalues EBANDS = -566.46632077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30269313 eV energy without entropy = -91.31623765 energy(sigma->0) = -91.30720797 -------------------------------------------------------------------------------------------------------- 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 -79.6771 2 -79.6855 3 -79.7320 4 -79.7302 5 -93.1081 6 -93.1088 7 -93.1554 8 -93.1589 9 -39.6931 10 -39.6167 11 -39.6615 12 -39.5900 13 -39.7534 14 -39.6656 15 -40.4546 16 -39.6684 17 -39.6676 18 -40.4581 E-fermi : -5.6503 XC(G=0): -2.5831 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3161 2.00000 2 -23.8088 2.00000 3 -23.7530 2.00000 4 -23.2352 2.00000 5 -14.3210 2.00000 6 -13.2209 2.00000 7 -12.9626 2.00000 8 -11.1018 2.00000 9 -10.2870 2.00000 10 -9.5738 2.00000 11 -9.2648 2.00000 12 -9.2199 2.00000 13 -9.2012 2.00000 14 -9.0663 2.00000 15 -8.7273 2.00000 16 -8.6389 2.00000 17 -8.2135 2.00000 18 -7.6101 2.00000 19 -7.4057 2.00000 20 -7.2619 2.00000 21 -7.0921 2.00000 22 -6.8327 2.00000 23 -6.1505 2.00231 24 -6.1398 2.00292 25 -5.8139 1.98909 26 0.1699 0.00000 27 0.3598 0.00000 28 0.5555 0.00000 29 0.5945 0.00000 30 0.8265 0.00000 31 1.3037 0.00000 32 1.3810 0.00000 33 1.5243 0.00000 34 1.5707 0.00000 35 1.8217 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3166 2.00000 2 -23.8093 2.00000 3 -23.7535 2.00000 4 -23.2357 2.00000 5 -14.3212 2.00000 6 -13.2212 2.00000 7 -12.9631 2.00000 8 -11.1024 2.00000 9 -10.2855 2.00000 10 -9.5752 2.00000 11 -9.2647 2.00000 12 -9.2206 2.00000 13 -9.2033 2.00000 14 -9.0670 2.00000 15 -8.7265 2.00000 16 -8.6396 2.00000 17 -8.2135 2.00000 18 -7.6112 2.00000 19 -7.4064 2.00000 20 -7.2629 2.00000 21 -7.0931 2.00000 22 -6.8340 2.00000 23 -6.1508 2.00229 24 -6.1377 2.00305 25 -5.8197 2.00223 26 0.3058 0.00000 27 0.3299 0.00000 28 0.5559 0.00000 29 0.7430 0.00000 30 0.8181 0.00000 31 0.9185 0.00000 32 1.4088 0.00000 33 1.4768 0.00000 34 1.5512 0.00000 35 1.7953 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.478E+02 0.190E+03 0.481E+02 0.497E+02 -.208E+03 -.551E+02 -.196E+01 0.183E+02 0.702E+01 -.745E-04 -.623E-04 0.602E-06 -.154E+03 -.487E+02 0.981E+02 0.161E+03 0.512E+02 -.102E+03 -.723E+01 -.245E+01 0.437E+01 -.328E-04 0.192E-03 -.103E-03 0.954E+02 0.425E+02 -.171E+03 -.945E+02 -.453E+02 0.186E+03 -.892E+00 0.302E+01 -.152E+02 -.157E-03 0.126E-03 -.262E-03 0.120E+03 -.151E+03 0.606E+02 -.135E+03 0.161E+03 -.725E+02 0.158E+02 -.102E+02 0.118E+02 0.367E-03 0.138E-03 0.178E-03 0.105E+03 0.141E+03 -.345E+02 -.108E+03 -.143E+03 0.346E+02 0.269E+01 0.255E+01 -.237E+00 0.471E-04 -.356E-03 -.131E-03 -.168E+03 0.765E+02 0.458E+02 0.171E+03 -.777E+02 -.460E+02 -.335E+01 0.130E+01 0.212E+00 -.124E-03 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3.39705 2.10092 5.86470 -0.000531 0.035939 -0.147291 6.10912 2.92475 4.55301 0.050337 0.141531 0.032685 2.88900 5.18978 6.47546 0.038154 -0.113056 0.081133 4.96154 5.95581 4.32775 0.116187 -0.218556 -0.129020 3.41427 1.11946 6.96997 0.058550 -0.096872 0.055629 2.31931 1.83258 4.88170 -0.129046 -0.038597 -0.007392 6.61551 2.42375 3.25182 -0.034643 -0.138540 -0.009541 7.13606 2.83499 5.62303 0.081512 0.017398 0.011984 1.42344 5.41317 6.51866 -0.041837 0.054459 -0.112983 3.56811 5.84364 7.61943 0.032444 -0.035121 0.165346 3.39718 9.12545 4.86327 -0.054795 -0.062074 0.080593 4.70969 6.36268 2.91907 -0.066495 -0.009998 0.049891 5.86955 6.91796 5.00485 -0.066568 0.060777 0.098424 3.08508 8.73200 5.42664 0.060456 0.071177 -0.114573 ----------------------------------------------------------------------------------- total drift: -0.018421 -0.004004 -0.032650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3026931338 eV energy without entropy= -91.3162376483 energy(sigma->0) = -91.30720797 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.230 2.988 0.004 4.222 3 1.234 2.981 0.004 4.219 4 1.238 2.968 0.005 4.212 5 0.674 0.958 0.309 1.941 6 0.671 0.957 0.312 1.940 7 0.673 0.960 0.307 1.940 8 0.671 0.954 0.306 1.931 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.75 1.25 26.16 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 158.934 User time (sec): 158.030 System time (sec): 0.904 Elapsed time (sec): 159.201 Maximum memory used (kb): 889188. Average memory used (kb): N/A Minor page faults: 135658 Major page faults: 0 Voluntary context switches: 5188