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 05:35:26 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 0.463 0.255 0.491- 6 1.64 5 1.64 2 0.529 0.487 0.369- 6 1.64 8 1.65 3 0.317 0.361 0.693- 5 1.64 7 1.65 4 0.266 0.613 0.602- 18 0.97 7 1.65 5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.585 0.345 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.339 0.111 0.656- 5 1.48 10 0.209 0.242 0.493- 5 1.49 11 0.645 0.267 0.319- 6 1.48 12 0.684 0.374 0.538- 6 1.49 13 0.103 0.491 0.743- 7 1.48 14 0.317 0.555 0.851- 7 1.49 15 0.427 0.715 0.317- 8 1.49 16 0.662 0.681 0.264- 8 1.49 17 0.591 0.703 0.496- 8 1.50 18 0.340 0.676 0.598- 4 0.97 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) 0.462973610 0.255367860 0.490764580 0.529100950 0.487260910 0.369182090 0.317456370 0.360609360 0.693356830 0.266366490 0.613145350 0.602207670 0.328191690 0.239715780 0.582776130 0.585227520 0.345310440 0.429659130 0.249880850 0.506750020 0.727119440 0.553405320 0.649949120 0.361037920 0.338968980 0.110959360 0.655799350 0.209364620 0.241552280 0.493434500 0.645426770 0.266948530 0.318832060 0.683973240 0.374285330 0.537783420 0.103261140 0.490701970 0.742748790 0.316614530 0.555365820 0.851041980 0.426819740 0.714934430 0.317407220 0.661931800 0.681203410 0.263527170 0.590842770 0.702785470 0.496051340 0.340279750 0.675672510 0.598328520 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) 0.46297361 0.25536786 0.49076458 0.52910095 0.48726091 0.36918209 0.31745637 0.36060936 0.69335683 0.26636649 0.61314535 0.60220767 0.32819169 0.23971578 0.58277613 0.58522752 0.34531044 0.42965913 0.24988085 0.50675002 0.72711944 0.55340532 0.64994912 0.36103792 0.33896898 0.11095936 0.65579935 0.20936462 0.24155228 0.49343450 0.64542677 0.26694853 0.31883206 0.68397324 0.37428533 0.53778342 0.10326114 0.49070197 0.74274879 0.31661453 0.55536582 0.85104198 0.42681974 0.71493443 0.31740722 0.66193180 0.68120341 0.26352717 0.59084277 0.70278547 0.49605134 0.34027975 0.67567251 0.59832852 position of ions in cartesian coordinates (Angst): 4.62973610 2.55367860 4.90764580 5.29100950 4.87260910 3.69182090 3.17456370 3.60609360 6.93356830 2.66366490 6.13145350 6.02207670 3.28191690 2.39715780 5.82776130 5.85227520 3.45310440 4.29659130 2.49880850 5.06750020 7.27119440 5.53405320 6.49949120 3.61037920 3.38968980 1.10959360 6.55799350 2.09364620 2.41552280 4.93434500 6.45426770 2.66948530 3.18832060 6.83973240 3.74285330 5.37783420 1.03261140 4.90701970 7.42748790 3.16614530 5.55365820 8.51041980 4.26819740 7.14934430 3.17407220 6.61931800 6.81203410 2.63527170 5.90842770 7.02785470 4.96051340 3.40279750 6.75672510 5.98328520 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4069 (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) : 0.3670632E+03 (-0.1429828E+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 = 858.81316871 -Hartree energ DENC = -2652.85577145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85278472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00373112 eigenvalues EBANDS = -271.47551471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.06321638 eV energy without entropy = 367.05948526 energy(sigma->0) = 367.06197268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3644703E+03 (-0.3525531E+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 = 858.81316871 -Hartree energ DENC = -2652.85577145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85278472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00176260 eigenvalues EBANDS = -635.94383233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.59293024 eV energy without entropy = 2.59116764 energy(sigma->0) = 2.59234271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9835815E+02 (-0.9803029E+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 = 858.81316871 -Hartree energ DENC = -2652.85577145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85278472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02029789 eigenvalues EBANDS = -734.32051761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76521975 eV energy without entropy = -95.78551764 energy(sigma->0) = -95.77198571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4489503E+01 (-0.4479039E+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 = 858.81316871 -Hartree energ DENC = -2652.85577145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85278472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02730384 eigenvalues EBANDS = -738.81702612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25472231 eV energy without entropy = -100.28202615 energy(sigma->0) = -100.26382359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8681485E-01 (-0.8677835E-01) number of electron 50.0000006 magnetization augmentation part 2.6732532 magnetization Broyden mixing: rms(total) = 0.22262E+01 rms(broyden)= 0.22252E+01 rms(prec ) = 0.27375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2652.85577145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85278472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02691918 eigenvalues EBANDS = -738.90345631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34153716 eV energy without entropy = -100.36845634 energy(sigma->0) = -100.35051022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8660607E+01 (-0.3099062E+01) number of electron 50.0000005 magnetization augmentation part 2.1107343 magnetization Broyden mixing: rms(total) = 0.11730E+01 rms(broyden)= 0.11726E+01 rms(prec ) = 0.13062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2756.10614930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63166281 PAW double counting = 3110.22061188 -3048.64052990 entropy T*S EENTRO = 0.02350689 eigenvalues EBANDS = -632.25835231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68093002 eV energy without entropy = -91.70443691 energy(sigma->0) = -91.68876565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8216801E+00 (-0.1837936E+00) number of electron 50.0000005 magnetization augmentation part 2.0224978 magnetization Broyden mixing: rms(total) = 0.48445E+00 rms(broyden)= 0.48439E+00 rms(prec ) = 0.59086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.1439 1.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2782.49240391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73432407 PAW double counting = 4748.39692531 -4686.93050918 entropy T*S EENTRO = 0.02230995 eigenvalues EBANDS = -607.03821604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85924991 eV energy without entropy = -90.88155985 energy(sigma->0) = -90.86668655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3815084E+00 (-0.5550216E-01) number of electron 50.0000005 magnetization augmentation part 2.0461435 magnetization Broyden mixing: rms(total) = 0.16942E+00 rms(broyden)= 0.16941E+00 rms(prec ) = 0.23035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.2026 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2797.31513076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96313728 PAW double counting = 5458.34422160 -5396.87880019 entropy T*S EENTRO = 0.02164024 eigenvalues EBANDS = -593.06112961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47774154 eV energy without entropy = -90.49938178 energy(sigma->0) = -90.48495495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8632355E-01 (-0.1367850E-01) number of electron 50.0000006 magnetization augmentation part 2.0496211 magnetization Broyden mixing: rms(total) = 0.42990E-01 rms(broyden)= 0.42967E-01 rms(prec ) = 0.85378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5320 2.3916 1.1071 1.1071 1.5221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2813.37235630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00190276 PAW double counting = 5772.41603136 -5711.00682201 entropy T*S EENTRO = 0.02131915 eigenvalues EBANDS = -577.89981285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39141799 eV energy without entropy = -90.41273714 energy(sigma->0) = -90.39852437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5324892E-02 (-0.4968563E-02) number of electron 50.0000006 magnetization augmentation part 2.0386026 magnetization Broyden mixing: rms(total) = 0.33108E-01 rms(broyden)= 0.33094E-01 rms(prec ) = 0.55085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 2.2492 2.2492 0.9184 1.1228 1.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2822.25018514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37889771 PAW double counting = 5811.11737189 -5749.72338631 entropy T*S EENTRO = 0.02099476 eigenvalues EBANDS = -569.37810591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38609310 eV energy without entropy = -90.40708786 energy(sigma->0) = -90.39309135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3537299E-02 (-0.7714424E-03) number of electron 50.0000006 magnetization augmentation part 2.0415082 magnetization Broyden mixing: rms(total) = 0.12612E-01 rms(broyden)= 0.12610E-01 rms(prec ) = 0.31912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 2.6616 2.0080 1.0835 1.0835 1.2117 1.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2822.80289588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30677132 PAW double counting = 5755.68749401 -5694.25895215 entropy T*S EENTRO = 0.02099116 eigenvalues EBANDS = -568.79135876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38963040 eV energy without entropy = -90.41062156 energy(sigma->0) = -90.39662745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3063949E-02 (-0.7058323E-03) number of electron 50.0000006 magnetization augmentation part 2.0454852 magnetization Broyden mixing: rms(total) = 0.13490E-01 rms(broyden)= 0.13480E-01 rms(prec ) = 0.24012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 2.6357 2.6357 0.9691 1.1415 1.1415 1.0447 1.0447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2825.30267583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38241543 PAW double counting = 5756.26488169 -5694.82422613 entropy T*S EENTRO = 0.02075871 eigenvalues EBANDS = -566.38216813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39269435 eV energy without entropy = -90.41345306 energy(sigma->0) = -90.39961392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2604871E-02 (-0.1872779E-03) number of electron 50.0000006 magnetization augmentation part 2.0436637 magnetization Broyden mixing: rms(total) = 0.82328E-02 rms(broyden)= 0.82308E-02 rms(prec ) = 0.15322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6432 3.3685 2.5296 2.0323 0.9270 1.0818 1.0818 1.0625 1.0625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2826.30463239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37647479 PAW double counting = 5738.71578019 -5677.27266884 entropy T*S EENTRO = 0.02073022 eigenvalues EBANDS = -565.37930310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39529922 eV energy without entropy = -90.41602944 energy(sigma->0) = -90.40220929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3170818E-02 (-0.1387762E-03) number of electron 50.0000006 magnetization augmentation part 2.0422687 magnetization Broyden mixing: rms(total) = 0.69170E-02 rms(broyden)= 0.69145E-02 rms(prec ) = 0.10255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6933 4.2501 2.4347 2.4347 1.1524 1.1524 1.0492 0.8833 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2827.83558328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41839737 PAW double counting = 5750.24757674 -5688.80485395 entropy T*S EENTRO = 0.02061503 eigenvalues EBANDS = -563.89294184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39847004 eV energy without entropy = -90.41908506 energy(sigma->0) = -90.40534171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1910603E-02 (-0.3387635E-04) number of electron 50.0000006 magnetization augmentation part 2.0414568 magnetization Broyden mixing: rms(total) = 0.51258E-02 rms(broyden)= 0.51250E-02 rms(prec ) = 0.74111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7806 5.1466 2.6712 2.3903 1.4474 1.0540 1.0540 1.0741 1.0741 0.9471 0.9471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.33158924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43062501 PAW double counting = 5752.66330906 -5691.22266294 entropy T*S EENTRO = 0.02056373 eigenvalues EBANDS = -563.40894617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40038064 eV energy without entropy = -90.42094437 energy(sigma->0) = -90.40723522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1494672E-02 (-0.9999778E-04) number of electron 50.0000006 magnetization augmentation part 2.0437652 magnetization Broyden mixing: rms(total) = 0.39894E-02 rms(broyden)= 0.39840E-02 rms(prec ) = 0.54633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8319 5.8493 2.7853 2.5985 1.7498 1.0174 1.0174 1.1293 1.1293 1.0101 0.9862 0.8786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.19224306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41090537 PAW double counting = 5745.39507672 -5683.94951049 entropy T*S EENTRO = 0.02057270 eigenvalues EBANDS = -563.53499644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40187531 eV energy without entropy = -90.42244801 energy(sigma->0) = -90.40873288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6938078E-03 (-0.1583021E-04) number of electron 50.0000006 magnetization augmentation part 2.0433995 magnetization Broyden mixing: rms(total) = 0.24376E-02 rms(broyden)= 0.24373E-02 rms(prec ) = 0.30706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8198 6.1693 2.8937 2.2256 2.2256 1.0378 1.0378 1.1656 1.1656 1.0456 1.0456 0.8982 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.28835476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41298426 PAW double counting = 5748.14498644 -5686.70102319 entropy T*S EENTRO = 0.02058807 eigenvalues EBANDS = -563.44006984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40256912 eV energy without entropy = -90.42315719 energy(sigma->0) = -90.40943181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2962948E-03 (-0.7419429E-05) number of electron 50.0000006 magnetization augmentation part 2.0432455 magnetization Broyden mixing: rms(total) = 0.89038E-03 rms(broyden)= 0.88930E-03 rms(prec ) = 0.12879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9358 7.0211 3.5120 2.5499 2.2667 1.5094 1.0496 1.0496 1.1625 1.1625 1.0529 1.0529 0.8884 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.23235295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40910560 PAW double counting = 5748.57804578 -5687.13366339 entropy T*S EENTRO = 0.02056382 eigenvalues EBANDS = -563.49288418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40286541 eV energy without entropy = -90.42342924 energy(sigma->0) = -90.40972002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1882846E-03 (-0.3607746E-05) number of electron 50.0000006 magnetization augmentation part 2.0428826 magnetization Broyden mixing: rms(total) = 0.60506E-03 rms(broyden)= 0.60407E-03 rms(prec ) = 0.80926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9176 7.3001 3.9430 2.6083 2.1950 1.5671 1.0556 1.0556 1.1280 1.1280 1.1105 1.1105 0.9620 0.8712 0.8110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.27372597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41161809 PAW double counting = 5751.00488012 -5689.56112500 entropy T*S EENTRO = 0.02055342 eigenvalues EBANDS = -563.45357426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40305370 eV energy without entropy = -90.42360712 energy(sigma->0) = -90.40990484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3221552E-04 (-0.3539146E-06) number of electron 50.0000006 magnetization augmentation part 2.0428848 magnetization Broyden mixing: rms(total) = 0.52410E-03 rms(broyden)= 0.52405E-03 rms(prec ) = 0.67744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9570 7.4625 4.0841 2.4361 2.4361 2.1580 1.0617 1.0617 1.1996 1.1996 1.2761 1.1746 1.1746 0.9114 0.8595 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.26525243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41117703 PAW double counting = 5750.55979237 -5689.11593228 entropy T*S EENTRO = 0.02056601 eigenvalues EBANDS = -563.46175651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40308591 eV energy without entropy = -90.42365192 energy(sigma->0) = -90.40994125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5843390E-04 (-0.1214692E-05) number of electron 50.0000006 magnetization augmentation part 2.0429237 magnetization Broyden mixing: rms(total) = 0.35005E-03 rms(broyden)= 0.34981E-03 rms(prec ) = 0.44834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9674 7.7327 4.4807 2.7806 2.7806 2.0885 1.5840 1.0612 1.0612 1.0522 1.0522 1.1067 1.1067 0.9198 0.9198 0.9067 0.8441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.24863871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41073654 PAW double counting = 5749.40977282 -5687.96576936 entropy T*S EENTRO = 0.02057883 eigenvalues EBANDS = -563.47814437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40314435 eV energy without entropy = -90.42372318 energy(sigma->0) = -90.41000396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5020352E-05 (-0.3654444E-06) number of electron 50.0000006 magnetization augmentation part 2.0429237 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.81316871 -Hartree energ DENC = -2828.24443800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41051256 PAW double counting = 5749.40871885 -5687.96462001 entropy T*S EENTRO = 0.02056647 eigenvalues EBANDS = -563.48220914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40314937 eV energy without entropy = -90.42371584 energy(sigma->0) = -90.41000486 -------------------------------------------------------------------------------------------------------- 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 -79.7038 2 -79.6962 3 -79.6242 4 -79.6506 5 -93.0954 6 -93.1085 7 -92.9474 8 -92.8380 9 -39.6738 10 -39.6448 11 -39.6238 12 -39.6341 13 -39.5356 14 -39.6207 15 -39.7869 16 -39.7879 17 -39.8517 18 -44.0102 E-fermi : -5.7973 XC(G=0): -2.6662 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2165 2.00000 2 -24.0181 2.00000 3 -23.6751 2.00000 4 -23.3506 2.00000 5 -14.0960 2.00000 6 -13.3772 2.00000 7 -12.6663 2.00000 8 -11.6274 2.00000 9 -10.5608 2.00000 10 -9.7513 2.00000 11 -9.4581 2.00000 12 -9.2872 2.00000 13 -9.0118 2.00000 14 -8.6110 2.00000 15 -8.4672 2.00000 16 -8.1877 2.00000 17 -7.9349 2.00000 18 -7.6499 2.00000 19 -7.1442 2.00000 20 -6.8307 2.00000 21 -6.7109 2.00000 22 -6.5381 2.00000 23 -6.4652 2.00002 24 -6.1414 2.03534 25 -5.9502 1.96069 26 -0.0687 0.00000 27 0.0838 0.00000 28 0.5280 0.00000 29 0.6070 0.00000 30 0.7184 0.00000 31 1.1288 0.00000 32 1.4004 0.00000 33 1.5122 0.00000 34 1.5434 0.00000 35 1.7203 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2171 2.00000 2 -24.0186 2.00000 3 -23.6756 2.00000 4 -23.3510 2.00000 5 -14.0963 2.00000 6 -13.3775 2.00000 7 -12.6668 2.00000 8 -11.6277 2.00000 9 -10.5604 2.00000 10 -9.7512 2.00000 11 -9.4606 2.00000 12 -9.2876 2.00000 13 -9.0115 2.00000 14 -8.6115 2.00000 15 -8.4672 2.00000 16 -8.1872 2.00000 17 -7.9357 2.00000 18 -7.6506 2.00000 19 -7.1469 2.00000 20 -6.8319 2.00000 21 -6.7118 2.00000 22 -6.5382 2.00000 23 -6.4684 2.00002 24 -6.1348 2.03821 25 -5.9567 1.97852 26 -0.0139 0.00000 27 0.1370 0.00000 28 0.5444 0.00000 29 0.6476 0.00000 30 0.7673 0.00000 31 0.8863 0.00000 32 1.2698 0.00000 33 1.4337 0.00000 34 1.6371 0.00000 35 1.7204 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.425E+02 0.166E+03 0.507E+02 0.448E+02 -.181E+03 -.567E+02 -.232E+01 0.150E+02 0.606E+01 0.722E-04 0.116E-04 0.524E-03 -.145E+02 -.404E+02 0.127E+03 -.132E+01 0.359E+02 -.138E+03 0.159E+02 0.448E+01 0.105E+02 0.925E-03 0.479E-03 0.228E-03 0.168E+02 0.669E+02 -.160E+03 -.574E+01 -.715E+02 0.175E+03 -.110E+02 0.445E+01 -.153E+02 0.223E-03 -.642E-03 0.512E-03 0.104E+03 -.143E+03 0.523E+02 -.133E+03 0.138E+03 -.753E+02 0.287E+02 0.491E+01 0.230E+02 -.808E-03 0.682E-03 -.363E-03 0.983E+02 0.143E+03 -.246E+01 -.101E+03 -.145E+03 0.215E+01 0.278E+01 0.246E+01 0.319E+00 -.102E-02 -.474E-05 0.128E-02 -.158E+03 0.603E+02 0.317E+02 0.162E+03 -.611E+02 -.317E+02 -.382E+01 0.808E+00 0.389E-01 0.133E-02 -.108E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4031493676 eV energy without entropy= -90.4237158353 energy(sigma->0) = -90.41000486 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.235 2.973 0.005 4.213 3 1.237 2.973 0.005 4.215 4 1.243 2.951 0.010 4.204 5 0.671 0.959 0.309 1.939 6 0.670 0.959 0.310 1.939 7 0.675 0.964 0.302 1.941 8 0.687 0.980 0.204 1.871 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.013 User time (sec): 159.157 System time (sec): 0.856 Elapsed time (sec): 160.168 Maximum memory used (kb): 894560. Average memory used (kb): N/A Minor page faults: 139178 Major page faults: 0 Voluntary context switches: 2941