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 02:24:17 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 0.472 0.215 0.494- 6 1.64 5 1.64 2 0.562 0.452 0.400- 6 1.64 8 1.64 3 0.327 0.353 0.677- 7 1.65 5 1.65 4 0.371 0.582 0.540- 8 1.64 7 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.514 0.671- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.508 0.599 0.452- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.339 0.100 0.678- 5 1.48 10 0.218 0.211 0.493- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.703 0.307 0.556- 6 1.49 13 0.151 0.539 0.657- 7 1.49 14 0.352 0.574 0.796- 7 1.49 15 0.322 0.885 0.416- 18 0.76 16 0.476 0.677 0.330- 8 1.48 17 0.612 0.665 0.536- 8 1.49 18 0.302 0.853 0.481- 15 0.76 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) 0.471869190 0.214654410 0.494059050 0.562474930 0.452143630 0.400461250 0.326675190 0.352666960 0.676834700 0.370722560 0.582102070 0.540117050 0.335007260 0.216198740 0.584911960 0.603704880 0.299219440 0.444521350 0.297406710 0.514462130 0.670949030 0.508216760 0.598734150 0.451591950 0.338578410 0.100416940 0.677552040 0.217762520 0.210787870 0.493234310 0.658915250 0.230679760 0.324929160 0.702582350 0.307258410 0.556068760 0.151383800 0.538793180 0.657150780 0.351861780 0.573810450 0.796006300 0.322483300 0.885496690 0.415966950 0.475795110 0.677485930 0.330082680 0.612409020 0.664949540 0.535656960 0.302237130 0.852657680 0.480963690 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) 0.47186919 0.21465441 0.49405905 0.56247493 0.45214363 0.40046125 0.32667519 0.35266696 0.67683470 0.37072256 0.58210207 0.54011705 0.33500726 0.21619874 0.58491196 0.60370488 0.29921944 0.44452135 0.29740671 0.51446213 0.67094903 0.50821676 0.59873415 0.45159195 0.33857841 0.10041694 0.67755204 0.21776252 0.21078787 0.49323431 0.65891525 0.23067976 0.32492916 0.70258235 0.30725841 0.55606876 0.15138380 0.53879318 0.65715078 0.35186178 0.57381045 0.79600630 0.32248330 0.88549669 0.41596695 0.47579511 0.67748593 0.33008268 0.61240902 0.66494954 0.53565696 0.30223713 0.85265768 0.48096369 position of ions in cartesian coordinates (Angst): 4.71869190 2.14654410 4.94059050 5.62474930 4.52143630 4.00461250 3.26675190 3.52666960 6.76834700 3.70722560 5.82102070 5.40117050 3.35007260 2.16198740 5.84911960 6.03704880 2.99219440 4.44521350 2.97406710 5.14462130 6.70949030 5.08216760 5.98734150 4.51591950 3.38578410 1.00416940 6.77552040 2.17762520 2.10787870 4.93234310 6.58915250 2.30679760 3.24929160 7.02582350 3.07258410 5.56068760 1.51383800 5.38793180 6.57150780 3.51861780 5.73810450 7.96006300 3.22483300 8.85496690 4.15966950 4.75795110 6.77485930 3.30082680 6.12409020 6.64949540 5.35656960 3.02237130 8.52657680 4.80963690 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3743674E+03 (-0.1427976E+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 = 1074.34435148 -Hartree energ DENC = -2866.02787739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06505793 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01911215 eigenvalues EBANDS = -266.75804535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.36741680 eV energy without entropy = 374.34830465 energy(sigma->0) = 374.36104608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719157E+03 (-0.3596065E+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 = 1074.34435148 -Hartree energ DENC = -2866.02787739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06505793 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00369586 eigenvalues EBANDS = -638.65831513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.45173074 eV energy without entropy = 2.44803488 energy(sigma->0) = 2.45049878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9913769E+02 (-0.9880136E+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 = 1074.34435148 -Hartree energ DENC = -2866.02787739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06505793 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01437317 eigenvalues EBANDS = -737.80668705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68596388 eV energy without entropy = -96.70033705 energy(sigma->0) = -96.69075494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4537478E+01 (-0.4527923E+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 = 1074.34435148 -Hartree energ DENC = -2866.02787739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06505793 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01851191 eigenvalues EBANDS = -742.34830386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22344195 eV energy without entropy = -101.24195386 energy(sigma->0) = -101.22961258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8959721E-01 (-0.8955810E-01) number of electron 50.0000043 magnetization augmentation part 2.6984180 magnetization Broyden mixing: rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01 rms(prec ) = 0.27697E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -2866.02787739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06505793 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01818199 eigenvalues EBANDS = -742.43757115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31303916 eV energy without entropy = -101.33122115 energy(sigma->0) = -101.31909982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8646003E+01 (-0.3087482E+01) number of electron 50.0000035 magnetization augmentation part 2.1299235 magnetization Broyden mixing: rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01 rms(prec ) = 0.13214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -2967.92360692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89186971 PAW double counting = 3153.51762359 -3091.90603399 entropy T*S EENTRO = 0.01712801 eigenvalues EBANDS = -637.24351927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66703620 eV energy without entropy = -92.68416421 energy(sigma->0) = -92.67274554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8628098E+00 (-0.1709011E+00) number of electron 50.0000035 magnetization augmentation part 2.0439249 magnetization Broyden mixing: rms(total) = 0.47947E+00 rms(broyden)= 0.47941E+00 rms(prec ) = 0.58341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 1.1134 1.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -2994.22607961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06322081 PAW double counting = 4865.63852975 -4804.15038492 entropy T*S EENTRO = 0.01521523 eigenvalues EBANDS = -612.12423029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80422635 eV energy without entropy = -91.81944158 energy(sigma->0) = -91.80929810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3758979E+00 (-0.5430928E-01) number of electron 50.0000036 magnetization augmentation part 2.0628399 magnetization Broyden mixing: rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00 rms(prec ) = 0.22235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1945 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3009.85990762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36351181 PAW double counting = 5633.28303163 -5571.80535998 entropy T*S EENTRO = 0.01405572 eigenvalues EBANDS = -597.40316270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42832847 eV energy without entropy = -91.44238419 energy(sigma->0) = -91.43301371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8220939E-01 (-0.1307900E-01) number of electron 50.0000036 magnetization augmentation part 2.0650788 magnetization Broyden mixing: rms(total) = 0.42330E-01 rms(broyden)= 0.42308E-01 rms(prec ) = 0.85701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5798 2.4412 1.0967 1.0967 1.6848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3025.65871732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36677282 PAW double counting = 5934.15823112 -5872.73317988 entropy T*S EENTRO = 0.01402053 eigenvalues EBANDS = -582.47274902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34611908 eV energy without entropy = -91.36013960 energy(sigma->0) = -91.35079258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8757411E-02 (-0.4555102E-02) number of electron 50.0000035 magnetization augmentation part 2.0543921 magnetization Broyden mixing: rms(total) = 0.30339E-01 rms(broyden)= 0.30327E-01 rms(prec ) = 0.53405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 2.4848 2.4848 0.9526 1.1635 1.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3035.60795924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75661582 PAW double counting = 5947.24928253 -5885.83940872 entropy T*S EENTRO = 0.01432774 eigenvalues EBANDS = -572.88972246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33736166 eV energy without entropy = -91.35168940 energy(sigma->0) = -91.34213758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4440101E-02 (-0.1299125E-02) number of electron 50.0000035 magnetization augmentation part 2.0618322 magnetization Broyden mixing: rms(total) = 0.14329E-01 rms(broyden)= 0.14320E-01 rms(prec ) = 0.29963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6630 2.8130 1.9450 1.9450 0.9527 1.1612 1.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3036.80205944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66046436 PAW double counting = 5865.54787712 -5804.09011310 entropy T*S EENTRO = 0.01426973 eigenvalues EBANDS = -571.65174311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34180177 eV energy without entropy = -91.35607149 energy(sigma->0) = -91.34655834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2904603E-02 (-0.2918647E-03) number of electron 50.0000035 magnetization augmentation part 2.0619661 magnetization Broyden mixing: rms(total) = 0.10904E-01 rms(broyden)= 0.10903E-01 rms(prec ) = 0.19198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7873 3.6557 2.5566 2.0029 0.9732 1.0265 1.1481 1.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3039.88176813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76345237 PAW double counting = 5883.41213537 -5821.95237183 entropy T*S EENTRO = 0.01423666 eigenvalues EBANDS = -568.67989347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34470637 eV energy without entropy = -91.35894302 energy(sigma->0) = -91.34945192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3830359E-02 (-0.1477996E-03) number of electron 50.0000035 magnetization augmentation part 2.0595888 magnetization Broyden mixing: rms(total) = 0.44365E-02 rms(broyden)= 0.44334E-02 rms(prec ) = 0.88476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8631 4.3603 2.5434 2.1843 1.4989 0.9529 1.0449 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3041.49218372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77755796 PAW double counting = 5883.72770854 -5822.26865826 entropy T*S EENTRO = 0.01427579 eigenvalues EBANDS = -567.08673971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34853673 eV energy without entropy = -91.36281252 energy(sigma->0) = -91.35329532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3456030E-02 (-0.6472352E-04) number of electron 50.0000035 magnetization augmentation part 2.0592412 magnetization Broyden mixing: rms(total) = 0.33553E-02 rms(broyden)= 0.33531E-02 rms(prec ) = 0.54801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9055 5.4371 2.6544 2.3398 1.5158 0.9147 1.0677 1.0677 1.0762 1.0762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.09703707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78361626 PAW double counting = 5890.13580767 -5828.67775925 entropy T*S EENTRO = 0.01431246 eigenvalues EBANDS = -566.49043549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35199276 eV energy without entropy = -91.36630522 energy(sigma->0) = -91.35676358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1241568E-02 (-0.1275893E-04) number of electron 50.0000035 magnetization augmentation part 2.0588223 magnetization Broyden mixing: rms(total) = 0.32968E-02 rms(broyden)= 0.32965E-02 rms(prec ) = 0.47069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9784 6.1430 2.7693 2.3326 1.9537 1.2108 1.2108 0.9552 0.9552 1.1266 1.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.29585442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78863030 PAW double counting = 5891.61225893 -5830.15566686 entropy T*S EENTRO = 0.01429628 eigenvalues EBANDS = -566.29640122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35323432 eV energy without entropy = -91.36753061 energy(sigma->0) = -91.35799975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.1407513E-02 (-0.3540760E-04) number of electron 50.0000035 magnetization augmentation part 2.0599134 magnetization Broyden mixing: rms(total) = 0.19418E-02 rms(broyden)= 0.19391E-02 rms(prec ) = 0.27220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 6.8909 3.2501 2.5462 1.9493 1.1588 1.1588 1.2682 0.9564 0.9564 1.0429 1.0429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.13949430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77433464 PAW double counting = 5884.79669866 -5823.33753869 entropy T*S EENTRO = 0.01426772 eigenvalues EBANDS = -566.44241254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35464184 eV energy without entropy = -91.36890956 energy(sigma->0) = -91.35939774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3181210E-03 (-0.5528356E-05) number of electron 50.0000035 magnetization augmentation part 2.0598642 magnetization Broyden mixing: rms(total) = 0.11799E-02 rms(broyden)= 0.11796E-02 rms(prec ) = 0.15739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9831 7.0253 3.3647 2.5652 2.1751 1.5187 1.0666 1.0666 1.1301 1.1301 0.9282 0.9282 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.15654149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77495127 PAW double counting = 5886.03748439 -5824.57888232 entropy T*S EENTRO = 0.01428416 eigenvalues EBANDS = -566.42575864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35495996 eV energy without entropy = -91.36924412 energy(sigma->0) = -91.35972134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2405994E-03 (-0.4543002E-05) number of electron 50.0000035 magnetization augmentation part 2.0598771 magnetization Broyden mixing: rms(total) = 0.11094E-02 rms(broyden)= 0.11088E-02 rms(prec ) = 0.13848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0246 7.2473 4.0512 2.5121 2.5121 1.7985 1.1578 1.1578 1.0835 1.0835 0.9171 0.9171 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.10763007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77241615 PAW double counting = 5885.01924960 -5823.56025422 entropy T*S EENTRO = 0.01428955 eigenvalues EBANDS = -566.47277423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35520056 eV energy without entropy = -91.36949010 energy(sigma->0) = -91.35996374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9236195E-04 (-0.1058585E-05) number of electron 50.0000035 magnetization augmentation part 2.0597063 magnetization Broyden mixing: rms(total) = 0.54968E-03 rms(broyden)= 0.54952E-03 rms(prec ) = 0.71388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0301 7.5924 4.3151 2.7522 2.3891 1.8893 1.0273 1.0273 1.1644 1.1644 1.0870 1.0870 0.9477 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.12013680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77365294 PAW double counting = 5886.09414037 -5824.63563918 entropy T*S EENTRO = 0.01428910 eigenvalues EBANDS = -566.46110203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35529292 eV energy without entropy = -91.36958202 energy(sigma->0) = -91.36005595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3262536E-04 (-0.1034767E-05) number of electron 50.0000035 magnetization augmentation part 2.0595612 magnetization Broyden mixing: rms(total) = 0.22005E-03 rms(broyden)= 0.21940E-03 rms(prec ) = 0.30642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0350 7.7944 4.5728 2.6855 2.6855 1.7527 1.7527 0.9983 0.9983 1.1762 1.1762 1.1177 1.1177 0.9121 0.9121 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.13238404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77459065 PAW double counting = 5886.39170166 -5824.93335147 entropy T*S EENTRO = 0.01428379 eigenvalues EBANDS = -566.44966880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35532554 eV energy without entropy = -91.36960934 energy(sigma->0) = -91.36008681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1972119E-04 (-0.4663345E-06) number of electron 50.0000035 magnetization augmentation part 2.0595917 magnetization Broyden mixing: rms(total) = 0.31030E-03 rms(broyden)= 0.31021E-03 rms(prec ) = 0.39027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9992 7.8871 4.7649 2.7327 2.7327 1.9491 1.7811 0.9972 0.9972 1.1803 1.1803 1.1084 1.1084 0.9223 0.9223 0.8616 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.12257015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77404236 PAW double counting = 5886.25922161 -5824.80075864 entropy T*S EENTRO = 0.01428274 eigenvalues EBANDS = -566.45906585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35534527 eV energy without entropy = -91.36962800 energy(sigma->0) = -91.36010618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3682284E-05 (-0.7398359E-07) number of electron 50.0000035 magnetization augmentation part 2.0595917 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.34435148 -Hartree energ DENC = -3042.12372789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77411628 PAW double counting = 5886.30280782 -5824.84434768 entropy T*S EENTRO = 0.01428371 eigenvalues EBANDS = -566.45798386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35534895 eV energy without entropy = -91.36963265 energy(sigma->0) = -91.36011018 -------------------------------------------------------------------------------------------------------- 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 -79.6964 2 -79.6916 3 -79.7326 4 -79.7410 5 -93.1430 6 -93.1340 7 -93.1729 8 -93.1423 9 -39.6872 10 -39.6637 11 -39.6909 12 -39.6364 13 -39.7085 14 -39.7069 15 -40.3684 16 -39.6653 17 -39.6646 18 -40.3781 E-fermi : -5.7272 XC(G=0): -2.5975 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3197 2.00000 2 -23.7967 2.00000 3 -23.7883 2.00000 4 -23.2430 2.00000 5 -14.2774 2.00000 6 -13.0723 2.00000 7 -13.0125 2.00000 8 -11.0471 2.00000 9 -10.2917 2.00000 10 -9.6705 2.00000 11 -9.4128 2.00000 12 -9.1837 2.00000 13 -9.1447 2.00000 14 -8.9836 2.00000 15 -8.7989 2.00000 16 -8.4799 2.00000 17 -8.1172 2.00000 18 -7.6958 2.00000 19 -7.6214 2.00000 20 -7.1547 2.00000 21 -6.9543 2.00000 22 -6.8421 2.00000 23 -6.2321 2.00208 24 -6.1842 2.00573 25 -5.8901 1.98745 26 0.1891 0.00000 27 0.3982 0.00000 28 0.4974 0.00000 29 0.5941 0.00000 30 0.7489 0.00000 31 1.2990 0.00000 32 1.4078 0.00000 33 1.5078 0.00000 34 1.5240 0.00000 35 1.7745 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3201 2.00000 2 -23.7971 2.00000 3 -23.7888 2.00000 4 -23.2436 2.00000 5 -14.2776 2.00000 6 -13.0728 2.00000 7 -13.0127 2.00000 8 -11.0476 2.00000 9 -10.2901 2.00000 10 -9.6727 2.00000 11 -9.4125 2.00000 12 -9.1848 2.00000 13 -9.1455 2.00000 14 -8.9841 2.00000 15 -8.7990 2.00000 16 -8.4804 2.00000 17 -8.1178 2.00000 18 -7.6965 2.00000 19 -7.6224 2.00000 20 -7.1560 2.00000 21 -6.9552 2.00000 22 -6.8431 2.00000 23 -6.2287 2.00224 24 -6.1843 2.00572 25 -5.8976 2.00429 26 0.3183 0.00000 27 0.3371 0.00000 28 0.5922 0.00000 29 0.6745 0.00000 30 0.7165 0.00000 31 0.9450 0.00000 32 1.4281 0.00000 33 1.4735 0.00000 34 1.6744 0.00000 35 1.7140 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 ----------------------------------------------------------------------------------------------- -.350E+02 0.187E+03 0.586E+02 0.360E+02 -.204E+03 -.668E+02 -.947E+00 0.168E+02 0.825E+01 0.510E-04 0.396E-03 0.338E-03 -.120E+03 -.420E+02 0.168E+03 0.122E+03 0.432E+02 -.187E+03 -.238E+01 -.122E+01 0.190E+02 0.196E-03 0.214E-03 -.640E-03 0.742E+02 0.557E+02 -.191E+03 -.700E+02 -.609E+02 0.210E+03 -.413E+01 0.520E+01 -.191E+02 0.536E-05 -.706E-04 0.765E-03 0.934E+02 -.156E+03 0.184E+02 -.106E+03 0.166E+03 -.269E+02 0.127E+02 -.988E+01 0.849E+01 -.164E-03 0.233E-03 -.612E-04 0.113E+03 0.140E+03 -.226E+02 -.116E+03 -.143E+03 0.226E+02 0.256E+01 0.235E+01 -.552E-02 -.109E-02 0.522E-03 0.119E-02 -.168E+03 0.783E+02 0.403E+02 0.171E+03 -.792E+02 -.402E+02 -.327E+01 0.945E+00 -.117E+00 0.854E-03 0.125E-02 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2.16199 5.84912 0.000314 -0.007009 0.011576 6.03705 2.99219 4.44521 0.017873 0.007781 -0.009700 2.97407 5.14462 6.70949 0.008696 0.022684 -0.032491 5.08217 5.98734 4.51592 0.024020 -0.001396 -0.067033 3.38578 1.00417 6.77552 0.005611 -0.016952 0.016915 2.17763 2.10788 4.93234 0.002205 -0.005618 -0.008840 6.58915 2.30680 3.24929 -0.001314 0.006400 0.024508 7.02582 3.07258 5.56069 -0.013896 -0.041269 -0.017940 1.51384 5.38793 6.57151 -0.002166 0.003154 -0.010686 3.51862 5.73810 7.96006 0.010545 -0.007414 -0.007441 3.22483 8.85497 4.15967 -0.050916 -0.027339 0.139547 4.75795 6.77486 3.30083 0.009579 0.001520 0.030905 6.12409 6.64950 5.35657 -0.016103 -0.039891 -0.027130 3.02237 8.52658 4.80964 0.026111 0.095293 -0.139696 ----------------------------------------------------------------------------------- total drift: -0.040870 -0.027744 -0.004079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3553489480 eV energy without entropy= -91.3696326531 energy(sigma->0) = -91.36011018 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.956 0.306 1.933 7 0.673 0.956 0.305 1.933 8 0.672 0.955 0.305 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 158.154 User time (sec): 157.458 System time (sec): 0.696 Elapsed time (sec): 158.291 Maximum memory used (kb): 882708. Average memory used (kb): N/A Minor page faults: 142430 Major page faults: 0 Voluntary context switches: 2647