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 2024.09.29 22:53:55 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.218 0.482- 6 1.65 5 1.65 2 0.549 0.464 0.401- 8 1.64 6 1.64 3 0.334 0.355 0.673- 7 1.65 5 1.65 4 0.366 0.590 0.550- 7 1.65 8 1.67 5 0.332 0.225 0.572- 9 1.48 10 1.50 1 1.65 3 1.65 6 0.599 0.313 0.443- 11 1.48 12 1.50 2 1.64 1 1.65 7 0.297 0.516 0.680- 14 1.50 13 1.50 3 1.65 4 1.65 8 0.501 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.67 9 0.328 0.106 0.660- 5 1.48 10 0.215 0.234 0.479- 5 1.50 11 0.663 0.251 0.324- 6 1.48 12 0.694 0.330 0.557- 6 1.50 13 0.149 0.536 0.677- 7 1.50 14 0.353 0.571 0.808- 7 1.50 15 0.345 0.811 0.418- 18 0.75 16 0.486 0.684 0.327- 8 1.48 17 0.601 0.680 0.542- 8 1.49 18 0.328 0.778 0.482- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470472290 0.218011300 0.482253010 0.548999240 0.463926020 0.401245030 0.333609110 0.355197630 0.673480660 0.365893620 0.589987070 0.549850570 0.331815230 0.224930610 0.571701640 0.598818890 0.313043470 0.442713280 0.297454130 0.515607300 0.680346710 0.501148370 0.610835310 0.455002540 0.328384920 0.106083520 0.659840060 0.214727090 0.234101410 0.479006270 0.663372830 0.251381170 0.324045510 0.693825640 0.329593890 0.557193770 0.148663890 0.536011730 0.677278400 0.352788630 0.571118970 0.808029770 0.345443010 0.810806040 0.418025000 0.486225180 0.683827190 0.327099710 0.600874940 0.680146210 0.541505040 0.327569130 0.777909140 0.482441000 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) 0.47047229 0.21801130 0.48225301 0.54899924 0.46392602 0.40124503 0.33360911 0.35519763 0.67348066 0.36589362 0.58998707 0.54985057 0.33181523 0.22493061 0.57170164 0.59881889 0.31304347 0.44271328 0.29745413 0.51560730 0.68034671 0.50114837 0.61083531 0.45500254 0.32838492 0.10608352 0.65984006 0.21472709 0.23410141 0.47900627 0.66337283 0.25138117 0.32404551 0.69382564 0.32959389 0.55719377 0.14866389 0.53601173 0.67727840 0.35278863 0.57111897 0.80802977 0.34544301 0.81080604 0.41802500 0.48622518 0.68382719 0.32709971 0.60087494 0.68014621 0.54150504 0.32756913 0.77790914 0.48244100 position of ions in cartesian coordinates (Angst): 4.70472290 2.18011300 4.82253010 5.48999240 4.63926020 4.01245030 3.33609110 3.55197630 6.73480660 3.65893620 5.89987070 5.49850570 3.31815230 2.24930610 5.71701640 5.98818890 3.13043470 4.42713280 2.97454130 5.15607300 6.80346710 5.01148370 6.10835310 4.55002540 3.28384920 1.06083520 6.59840060 2.14727090 2.34101410 4.79006270 6.63372830 2.51381170 3.24045510 6.93825640 3.29593890 5.57193770 1.48663890 5.36011730 6.77278400 3.52788630 5.71118970 8.08029770 3.45443010 8.10806040 4.18025000 4.86225180 6.83827190 3.27099710 6.00874940 6.80146210 5.41505040 3.27569130 7.77909140 4.82441000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3737408E+03 (-0.1430642E+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 = 1117.54937178 -Hartree energ DENC = -2909.20417509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34303275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00821894 eigenvalues EBANDS = -267.68047695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.74078942 eV energy without entropy = 373.73257048 energy(sigma->0) = 373.73804977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3699329E+03 (-0.3570857E+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 = 1117.54937178 -Hartree energ DENC = -2909.20417509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34303275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00464485 eigenvalues EBANDS = -637.60976004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80793223 eV energy without entropy = 3.80328738 energy(sigma->0) = 3.80638395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1001855E+03 (-0.9984778E+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 = 1117.54937178 -Hartree energ DENC = -2909.20417509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34303275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01587300 eigenvalues EBANDS = -737.80647345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.37755302 eV energy without entropy = -96.39342602 energy(sigma->0) = -96.38284402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4336110E+01 (-0.4325923E+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 = 1117.54937178 -Hartree energ DENC = -2909.20417509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34303275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02166533 eigenvalues EBANDS = -742.14837622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.71366347 eV energy without entropy = -100.73532880 energy(sigma->0) = -100.72088524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8529635E-01 (-0.8526139E-01) number of electron 50.0000058 magnetization augmentation part 2.6934370 magnetization Broyden mixing: rms(total) = 0.22554E+01 rms(broyden)= 0.22545E+01 rms(prec ) = 0.27579E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -2909.20417509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34303275 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02123077 eigenvalues EBANDS = -742.23323800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.79895981 eV energy without entropy = -100.82019058 energy(sigma->0) = -100.80603673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8559090E+01 (-0.3064032E+01) number of electron 50.0000049 magnetization augmentation part 2.1247700 magnetization Broyden mixing: rms(total) = 0.11801E+01 rms(broyden)= 0.11797E+01 rms(prec ) = 0.13127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 1.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3010.68264937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.08520059 PAW double counting = 3135.72497273 -3074.09483454 entropy T*S EENTRO = 0.02262491 eigenvalues EBANDS = -637.47970683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.23986955 eV energy without entropy = -92.26249445 energy(sigma->0) = -92.24741118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8570557E+00 (-0.1649149E+00) number of electron 50.0000048 magnetization augmentation part 2.0385964 magnetization Broyden mixing: rms(total) = 0.48157E+00 rms(broyden)= 0.48150E+00 rms(prec ) = 0.58678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1105 1.4408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3037.01544501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21157278 PAW double counting = 4815.13375052 -4753.61804457 entropy T*S EENTRO = 0.01887829 eigenvalues EBANDS = -612.29804887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38281387 eV energy without entropy = -91.40169217 energy(sigma->0) = -91.38910664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3824356E+00 (-0.5703272E-01) number of electron 50.0000048 magnetization augmentation part 2.0585355 magnetization Broyden mixing: rms(total) = 0.16214E+00 rms(broyden)= 0.16213E+00 rms(prec ) = 0.22287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.1768 1.1096 1.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3052.85962365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50078382 PAW double counting = 5570.49871535 -5508.98883398 entropy T*S EENTRO = 0.01607573 eigenvalues EBANDS = -597.35201850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00037827 eV energy without entropy = -91.01645400 energy(sigma->0) = -91.00573684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8495000E-01 (-0.1299995E-01) number of electron 50.0000048 magnetization augmentation part 2.0600262 magnetization Broyden mixing: rms(total) = 0.42980E-01 rms(broyden)= 0.42957E-01 rms(prec ) = 0.87362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 2.4730 1.0921 1.0921 1.6912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3068.84045823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49318915 PAW double counting = 5857.97424918 -5796.51896820 entropy T*S EENTRO = 0.01562940 eigenvalues EBANDS = -582.22359255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91542827 eV energy without entropy = -90.93105766 energy(sigma->0) = -90.92063807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1019544E-01 (-0.4852911E-02) number of electron 50.0000048 magnetization augmentation part 2.0494475 magnetization Broyden mixing: rms(total) = 0.31290E-01 rms(broyden)= 0.31277E-01 rms(prec ) = 0.54224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 2.4477 2.4477 0.9327 1.1368 1.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3079.28603159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90590913 PAW double counting = 5874.99505926 -5813.55489566 entropy T*S EENTRO = 0.01583539 eigenvalues EBANDS = -572.16563232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90523282 eV energy without entropy = -90.92106821 energy(sigma->0) = -90.91051129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4388392E-02 (-0.1189678E-02) number of electron 50.0000048 magnetization augmentation part 2.0561203 magnetization Broyden mixing: rms(total) = 0.13763E-01 rms(broyden)= 0.13756E-01 rms(prec ) = 0.30199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 2.7212 2.2247 0.9332 1.1456 1.1456 1.5954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3080.27856923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80249881 PAW double counting = 5789.42997718 -5727.94457207 entropy T*S EENTRO = 0.01571434 eigenvalues EBANDS = -571.11919323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90962122 eV energy without entropy = -90.92533555 energy(sigma->0) = -90.91485933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3162821E-02 (-0.3723454E-03) number of electron 50.0000048 magnetization augmentation part 2.0583856 magnetization Broyden mixing: rms(total) = 0.14695E-01 rms(broyden)= 0.14693E-01 rms(prec ) = 0.23171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6888 3.1720 2.6726 1.7320 1.0139 1.0139 1.1086 1.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3082.99163789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88059399 PAW double counting = 5800.66248842 -5739.16894891 entropy T*S EENTRO = 0.01557868 eigenvalues EBANDS = -568.49538131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91278404 eV energy without entropy = -90.92836272 energy(sigma->0) = -90.91797693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3535194E-02 (-0.2327022E-03) number of electron 50.0000048 magnetization augmentation part 2.0545968 magnetization Broyden mixing: rms(total) = 0.56281E-02 rms(broyden)= 0.56222E-02 rms(prec ) = 0.10626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7533 4.0234 2.4525 2.2799 0.9512 1.0737 1.0737 1.0861 1.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3084.68655571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90616514 PAW double counting = 5804.52776103 -5743.03762617 entropy T*S EENTRO = 0.01562633 eigenvalues EBANDS = -566.82621283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91631923 eV energy without entropy = -90.93194556 energy(sigma->0) = -90.92152801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2491741E-02 (-0.7043707E-04) number of electron 50.0000048 magnetization augmentation part 2.0535656 magnetization Broyden mixing: rms(total) = 0.54336E-02 rms(broyden)= 0.54326E-02 rms(prec ) = 0.81345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8775 5.2969 2.6475 2.3289 1.4900 1.1046 1.1046 0.9223 1.0015 1.0015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.63837679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93460469 PAW double counting = 5816.86551453 -5755.37676552 entropy T*S EENTRO = 0.01563583 eigenvalues EBANDS = -565.90394669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91881097 eV energy without entropy = -90.93444680 energy(sigma->0) = -90.92402291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2806747E-02 (-0.3152649E-04) number of electron 50.0000048 magnetization augmentation part 2.0536646 magnetization Broyden mixing: rms(total) = 0.37276E-02 rms(broyden)= 0.37271E-02 rms(prec ) = 0.52337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9483 6.2108 2.7641 2.3338 2.0104 0.9360 0.9360 1.0886 1.0886 1.0573 1.0573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.88445794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93092829 PAW double counting = 5813.44236396 -5751.95519825 entropy T*S EENTRO = 0.01564666 eigenvalues EBANDS = -565.65542341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92161772 eV energy without entropy = -90.93726438 energy(sigma->0) = -90.92683327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1279786E-02 (-0.3735274E-04) number of electron 50.0000048 magnetization augmentation part 2.0553408 magnetization Broyden mixing: rms(total) = 0.23520E-02 rms(broyden)= 0.23496E-02 rms(prec ) = 0.32431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0280 6.8093 3.2336 2.6332 1.8785 1.4493 1.0823 1.0823 1.1418 1.1418 0.9279 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.70387688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91393133 PAW double counting = 5806.50885900 -5745.01856462 entropy T*S EENTRO = 0.01563207 eigenvalues EBANDS = -565.82340138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92289751 eV energy without entropy = -90.93852958 energy(sigma->0) = -90.92810820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.6614212E-03 (-0.9644841E-05) number of electron 50.0000048 magnetization augmentation part 2.0549256 magnetization Broyden mixing: rms(total) = 0.11139E-02 rms(broyden)= 0.11133E-02 rms(prec ) = 0.14506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0254 7.0957 3.5083 2.6090 2.2320 1.7811 1.0747 1.0747 1.1060 1.1060 0.9310 0.9310 0.8555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.76489651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91733512 PAW double counting = 5809.94201126 -5748.45279049 entropy T*S EENTRO = 0.01564139 eigenvalues EBANDS = -565.76538267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92355893 eV energy without entropy = -90.93920031 energy(sigma->0) = -90.92877272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2168498E-03 (-0.3217438E-05) number of electron 50.0000048 magnetization augmentation part 2.0547827 magnetization Broyden mixing: rms(total) = 0.65544E-03 rms(broyden)= 0.65526E-03 rms(prec ) = 0.84376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0273 7.3453 3.9795 2.4939 2.4939 1.7488 1.0990 1.0990 1.1271 1.1271 1.0379 1.0379 0.8552 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.71232902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91480457 PAW double counting = 5810.05380799 -5748.56441220 entropy T*S EENTRO = 0.01563861 eigenvalues EBANDS = -565.81580870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92377578 eV energy without entropy = -90.93941439 energy(sigma->0) = -90.92898865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6372574E-04 (-0.5697301E-06) number of electron 50.0000048 magnetization augmentation part 2.0547820 magnetization Broyden mixing: rms(total) = 0.31250E-03 rms(broyden)= 0.31233E-03 rms(prec ) = 0.41801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0266 7.5841 4.2343 2.5408 2.5408 1.6126 1.3031 1.3031 1.1195 1.1195 1.1188 1.1188 0.9401 0.9182 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.69734590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91399362 PAW double counting = 5809.94084175 -5748.45146698 entropy T*S EENTRO = 0.01563763 eigenvalues EBANDS = -565.83002258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92383950 eV energy without entropy = -90.93947713 energy(sigma->0) = -90.92905204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.3747770E-04 (-0.5022596E-06) number of electron 50.0000048 magnetization augmentation part 2.0547870 magnetization Broyden mixing: rms(total) = 0.27440E-03 rms(broyden)= 0.27428E-03 rms(prec ) = 0.35575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0662 7.8493 4.6943 2.6740 2.6740 1.8985 1.8985 1.1229 1.1229 1.1225 1.1225 1.0588 1.0588 0.9179 0.9179 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.69634069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91394520 PAW double counting = 5810.07202520 -5748.58269390 entropy T*S EENTRO = 0.01564166 eigenvalues EBANDS = -565.83097742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92387698 eV energy without entropy = -90.93951864 energy(sigma->0) = -90.92909087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1974612E-04 (-0.2470446E-06) number of electron 50.0000048 magnetization augmentation part 2.0547520 magnetization Broyden mixing: rms(total) = 0.18323E-03 rms(broyden)= 0.18320E-03 rms(prec ) = 0.22998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0456 7.9491 4.8893 2.9372 2.4859 2.1984 1.8530 1.1827 1.1827 1.0593 1.0593 1.1071 1.1071 0.9559 0.9559 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.70644484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91468859 PAW double counting = 5810.55246241 -5749.06329487 entropy T*S EENTRO = 0.01564285 eigenvalues EBANDS = -565.82147384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92389673 eV energy without entropy = -90.93953957 energy(sigma->0) = -90.92911101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3997141E-05 (-0.1154672E-06) number of electron 50.0000048 magnetization augmentation part 2.0547520 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1117.54937178 -Hartree energ DENC = -3085.71246247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91508207 PAW double counting = 5810.68628778 -5749.19720156 entropy T*S EENTRO = 0.01564055 eigenvalues EBANDS = -565.81577007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92390072 eV energy without entropy = -90.93954128 energy(sigma->0) = -90.92911424 -------------------------------------------------------------------------------------------------------- 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 -79.6898 2 -79.6460 3 -79.7132 4 -79.7043 5 -93.1780 6 -93.1031 7 -93.2258 8 -93.1768 9 -39.6951 10 -39.7391 11 -39.6668 12 -39.6265 13 -39.6896 14 -39.6799 15 -40.3655 16 -39.6739 17 -39.6813 18 -40.5249 E-fermi : -5.7409 XC(G=0): -2.5760 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3094 2.00000 2 -23.7728 2.00000 3 -23.7616 2.00000 4 -23.2046 2.00000 5 -14.2469 2.00000 6 -13.0313 2.00000 7 -12.9943 2.00000 8 -11.0181 2.00000 9 -10.5037 2.00000 10 -9.9714 2.00000 11 -9.5916 2.00000 12 -9.2677 2.00000 13 -9.1648 2.00000 14 -8.9176 2.00000 15 -8.5122 2.00000 16 -8.4333 2.00000 17 -8.0184 2.00000 18 -7.6310 2.00000 19 -7.5594 2.00000 20 -7.1087 2.00000 21 -6.9117 2.00000 22 -6.6703 2.00000 23 -6.2100 2.00448 24 -6.1785 2.00831 25 -5.9033 1.98614 26 0.1612 0.00000 27 0.3378 0.00000 28 0.4392 0.00000 29 0.6071 0.00000 30 0.7831 0.00000 31 1.2907 0.00000 32 1.4420 0.00000 33 1.4967 0.00000 34 1.5532 0.00000 35 1.7477 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3098 2.00000 2 -23.7733 2.00000 3 -23.7622 2.00000 4 -23.2051 2.00000 5 -14.2470 2.00000 6 -13.0316 2.00000 7 -12.9947 2.00000 8 -11.0187 2.00000 9 -10.5030 2.00000 10 -9.9714 2.00000 11 -9.5929 2.00000 12 -9.2683 2.00000 13 -9.1659 2.00000 14 -8.9176 2.00000 15 -8.5122 2.00000 16 -8.4343 2.00000 17 -8.0187 2.00000 18 -7.6319 2.00000 19 -7.5603 2.00000 20 -7.1101 2.00000 21 -6.9129 2.00000 22 -6.6715 2.00000 23 -6.2068 2.00479 24 -6.1787 2.00827 25 -5.9093 2.00021 26 0.3031 0.00000 27 0.3725 0.00000 28 0.4659 0.00000 29 0.6523 0.00000 30 0.7384 0.00000 31 0.9418 0.00000 32 1.3623 0.00000 33 1.4914 0.00000 34 1.6431 0.00000 35 1.7293 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3098 2.00000 2 -23.7733 2.00000 3 -23.7622 2.00000 4 -23.2050 2.00000 5 -14.2460 2.00000 6 -13.0344 2.00000 7 -12.9949 2.00000 8 -11.0149 2.00000 9 -10.4863 2.00000 10 -9.9888 2.00000 11 -9.6025 2.00000 12 -9.2891 2.00000 13 -9.1627 2.00000 14 -8.9166 2.00000 15 -8.4782 2.00000 16 -8.4256 2.00000 17 -8.0377 2.00000 18 -7.6161 2.00000 19 -7.5592 2.00000 20 -7.1129 2.00000 21 -6.9071 2.00000 22 -6.6863 2.00000 23 -6.2177 2.00382 24 -6.1843 2.00745 25 -5.8979 1.97249 26 0.2328 0.00000 27 0.4168 0.00000 28 0.5106 0.00000 29 0.5981 0.00000 30 0.8962 0.00000 31 1.1578 0.00000 32 1.2390 0.00000 33 1.4947 0.00000 34 1.5208 0.00000 35 1.7091 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3098 2.00000 2 -23.7733 2.00000 3 -23.7623 2.00000 4 -23.2050 2.00000 5 -14.2471 2.00000 6 -13.0315 2.00000 7 -12.9946 2.00000 8 -11.0186 2.00000 9 -10.5038 2.00000 10 -9.9718 2.00000 11 -9.5920 2.00000 12 -9.2682 2.00000 13 -9.1658 2.00000 14 -8.9181 2.00000 15 -8.5128 2.00000 16 -8.4327 2.00000 17 -8.0196 2.00000 18 -7.6316 2.00000 19 -7.5602 2.00000 20 -7.1098 2.00000 21 -6.9106 2.00000 22 -6.6716 2.00000 23 -6.2107 2.00443 24 -6.1804 2.00802 25 -5.9053 1.99115 26 0.2739 0.00000 27 0.4005 0.00000 28 0.5042 0.00000 29 0.5583 0.00000 30 0.7554 0.00000 31 0.8870 0.00000 32 1.3155 0.00000 33 1.6026 0.00000 34 1.6566 0.00000 35 1.7761 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3098 2.00000 2 -23.7732 2.00000 3 -23.7623 2.00000 4 -23.2050 2.00000 5 -14.2460 2.00000 6 -13.0345 2.00000 7 -12.9949 2.00000 8 -11.0148 2.00000 9 -10.4853 2.00000 10 -9.9883 2.00000 11 -9.6034 2.00000 12 -9.2891 2.00000 13 -9.1633 2.00000 14 -8.9163 2.00000 15 -8.4774 2.00000 16 -8.4263 2.00000 17 -8.0376 2.00000 18 -7.6162 2.00000 19 -7.5594 2.00000 20 -7.1134 2.00000 21 -6.9078 2.00000 22 -6.6863 2.00000 23 -6.2151 2.00403 24 -6.1824 2.00772 25 -5.9034 1.98642 26 0.3407 0.00000 27 0.5087 0.00000 28 0.5477 0.00000 29 0.6719 0.00000 30 0.8678 0.00000 31 0.9133 0.00000 32 1.2865 0.00000 33 1.3833 0.00000 34 1.4454 0.00000 35 1.5652 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3096 2.00000 2 -23.7734 2.00000 3 -23.7623 2.00000 4 -23.2049 2.00000 5 -14.2460 2.00000 6 -13.0344 2.00000 7 -12.9948 2.00000 8 -11.0149 2.00000 9 -10.4860 2.00000 10 -9.9889 2.00000 11 -9.6023 2.00000 12 -9.2891 2.00000 13 -9.1634 2.00000 14 -8.9168 2.00000 15 -8.4780 2.00000 16 -8.4246 2.00000 17 -8.0384 2.00000 18 -7.6162 2.00000 19 -7.5591 2.00000 20 -7.1129 2.00000 21 -6.9055 2.00000 22 -6.6863 2.00000 23 -6.2174 2.00385 24 -6.1854 2.00730 25 -5.8992 1.97590 26 0.3395 0.00000 27 0.4008 0.00000 28 0.5445 0.00000 29 0.6655 0.00000 30 0.9194 0.00000 31 0.9655 0.00000 32 1.2034 0.00000 33 1.3678 0.00000 34 1.5470 0.00000 35 1.6531 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3098 2.00000 2 -23.7734 2.00000 3 -23.7621 2.00000 4 -23.2051 2.00000 5 -14.2471 2.00000 6 -13.0316 2.00000 7 -12.9947 2.00000 8 -11.0187 2.00000 9 -10.5027 2.00000 10 -9.9714 2.00000 11 -9.5928 2.00000 12 -9.2682 2.00000 13 -9.1665 2.00000 14 -8.9177 2.00000 15 -8.5123 2.00000 16 -8.4331 2.00000 17 -8.0194 2.00000 18 -7.6318 2.00000 19 -7.5605 2.00000 20 -7.1102 2.00000 21 -6.9114 2.00000 22 -6.6715 2.00000 23 -6.2067 2.00480 24 -6.1796 2.00815 25 -5.9105 2.00279 26 0.2806 0.00000 27 0.4210 0.00000 28 0.5568 0.00000 29 0.6477 0.00000 30 0.8306 0.00000 31 0.9983 0.00000 32 1.2406 0.00000 33 1.3342 0.00000 34 1.5301 0.00000 35 1.6847 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3093 2.00000 2 -23.7730 2.00000 3 -23.7619 2.00000 4 -23.2046 2.00000 5 -14.2459 2.00000 6 -13.0342 2.00000 7 -12.9947 2.00000 8 -11.0144 2.00000 9 -10.4848 2.00000 10 -9.9881 2.00000 11 -9.6029 2.00000 12 -9.2887 2.00000 13 -9.1637 2.00000 14 -8.9160 2.00000 15 -8.4769 2.00000 16 -8.4250 2.00000 17 -8.0377 2.00000 18 -7.6156 2.00000 19 -7.5589 2.00000 20 -7.1128 2.00000 21 -6.9059 2.00000 22 -6.6858 2.00000 23 -6.2142 2.00411 24 -6.1831 2.00762 25 -5.9039 1.98775 26 0.3661 0.00000 27 0.4901 0.00000 28 0.5561 0.00000 29 0.6860 0.00000 30 0.9585 0.00000 31 1.1350 0.00000 32 1.2033 0.00000 33 1.3119 0.00000 34 1.4261 0.00000 35 1.5689 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.678 -16.759 -0.048 -0.024 0.004 0.060 0.030 -0.005 -16.759 20.565 0.061 0.030 -0.005 -0.077 -0.038 0.006 -0.048 0.061 -10.255 0.009 -0.038 12.669 -0.012 0.051 -0.024 0.030 0.009 -10.252 0.058 -0.012 12.665 -0.078 0.004 -0.005 -0.038 0.058 -10.345 0.051 -0.078 12.788 0.060 -0.077 12.669 -0.012 0.051 -15.571 0.017 -0.068 0.030 -0.038 -0.012 12.665 -0.078 0.017 -15.564 0.105 -0.005 0.006 0.051 -0.078 12.788 -0.068 0.105 -15.731 total augmentation occupancy for first ion, spin component: 1 2.999 0.566 0.167 0.079 -0.013 0.068 0.032 -0.005 0.566 0.139 0.156 0.077 -0.013 0.031 0.015 -0.003 0.167 0.156 2.271 -0.025 0.075 0.285 -0.014 0.052 0.079 0.077 -0.025 2.283 -0.114 -0.014 0.284 -0.080 -0.013 -0.013 0.075 -0.114 2.441 0.052 -0.080 0.406 0.068 0.031 0.285 -0.014 0.052 0.040 -0.004 0.015 0.032 0.015 -0.014 0.284 -0.080 -0.004 0.041 -0.022 -0.005 -0.003 0.052 -0.080 0.406 0.015 -0.022 0.075 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 36.19883 1268.21697 -186.86857 -69.61170 -38.04859 -720.10956 Hartree 760.38281 1712.38483 612.92888 -54.13936 -31.87663 -471.11896 E(xc) -204.61618 -203.94144 -204.74455 -0.12327 -0.10687 -0.60680 Local -1377.37665 -3540.31527 -1011.38137 123.07837 67.56806 1168.82410 n-local 14.19251 14.28689 15.66588 0.62988 0.90852 -0.03678 augment 7.65899 6.96283 7.71236 -0.05127 -0.08679 0.76575 Kinetic 752.52753 734.51356 754.79055 -1.23671 0.75057 22.92528 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.4991089 -0.3585759 -4.3637661 -1.4540522 -0.8917286 0.6430237 in kB -5.6061930 -0.5745022 -6.9915271 -2.3296494 -1.4287073 1.0302381 external PRESSURE = -4.3907408 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.359E+02 0.199E+03 0.712E+02 0.375E+02 -.219E+03 -.809E+02 -.172E+01 0.197E+02 0.980E+01 0.836E-04 -.512E-03 -.139E-03 -.110E+03 -.400E+02 0.172E+03 0.110E+03 0.406E+02 -.192E+03 0.617E+00 -.969E+00 0.197E+02 0.942E-04 0.868E-04 -.441E-03 0.605E+02 0.690E+02 -.192E+03 -.530E+02 -.756E+02 0.210E+03 -.757E+01 0.654E+01 -.183E+02 0.103E-03 -.274E-03 0.613E-03 0.949E+02 -.148E+03 -.310E-01 -.107E+03 0.158E+03 -.688E+01 0.117E+02 -.971E+01 0.685E+01 -.128E-03 0.439E-03 0.101E-03 0.122E+03 0.138E+03 -.883E+01 -.125E+03 -.140E+03 0.932E+01 0.254E+01 0.235E+01 -.365E+00 0.305E-03 0.270E-03 0.231E-03 -.173E+03 0.734E+02 0.371E+02 0.177E+03 -.736E+02 -.372E+02 -.312E+01 0.259E+00 0.358E-01 -.354E-03 0.192E-04 -.739E-04 0.110E+03 -.824E+02 -.141E+03 -.112E+03 0.834E+02 0.144E+03 0.163E+01 -.856E+00 -.256E+01 0.259E-03 -.318E-03 -.168E-03 -.784E+02 -.154E+03 0.530E+02 0.821E+02 0.156E+03 -.547E+02 -.383E+01 -.216E+01 0.191E+01 -.201E-03 -.215E-03 0.365E-04 0.114E+02 0.421E+02 -.290E+02 -.115E+02 -.448E+02 0.309E+02 0.546E-01 0.258E+01 -.196E+01 0.269E-05 -.303E-04 0.215E-04 0.462E+02 0.137E+02 0.270E+02 -.486E+02 -.135E+02 -.289E+02 0.244E+01 -.184E+00 0.194E+01 -.147E-04 -.113E-04 0.444E-05 -.327E+02 0.235E+02 0.388E+02 0.341E+02 -.248E+02 -.414E+02 -.139E+01 0.133E+01 0.258E+01 0.112E-05 -.315E-04 -.435E-04 -.460E+02 0.524E+01 -.293E+02 0.479E+02 -.504E+01 0.316E+02 -.198E+01 -.375E+00 -.236E+01 0.277E-04 0.156E-05 0.336E-04 0.508E+02 -.131E+02 -.125E+02 -.536E+02 0.135E+02 0.123E+02 0.308E+01 -.421E+00 0.319E-01 -.351E-04 -.111E-04 0.406E-04 -.537E+01 -.224E+02 -.488E+02 0.652E+01 0.234E+02 0.513E+02 -.114E+01 -.116E+01 -.268E+01 0.154E-04 0.752E-05 0.534E-04 0.767E+01 -.297E+02 0.304E+02 -.660E+01 0.325E+02 -.351E+02 -.117E+01 -.228E+01 0.448E+01 0.150E-04 0.118E-04 0.582E-04 -.368E+01 -.315E+02 0.446E+02 0.318E+01 0.331E+02 -.473E+02 0.240E+00 -.156E+01 0.284E+01 0.210E-04 0.322E-04 -.377E-04 -.398E+02 -.326E+02 -.199E+02 0.420E+02 0.340E+02 0.217E+02 -.208E+01 -.149E+01 -.182E+01 -.427E-05 0.337E-04 0.537E-05 0.220E+02 -.235E+02 -.814E+01 -.236E+02 0.216E+02 0.128E+02 0.135E+01 0.230E+01 -.449E+01 0.287E-04 0.107E-04 0.220E-04 ----------------------------------------------------------------------------------------------- 0.310E+00 -.139E+02 -.157E+02 -.497E-13 -.959E-13 0.941E-13 -.285E+00 0.139E+02 0.156E+02 0.219E-03 -.490E-03 0.317E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70472 2.18011 4.82253 -0.108654 0.082095 0.148498 5.48999 4.63926 4.01245 0.212806 -0.282717 0.040167 3.33609 3.55198 6.73481 -0.100432 -0.053083 -0.032295 3.65894 5.89987 5.49851 0.108545 -0.154664 -0.064710 3.31815 2.24931 5.71702 0.129255 0.073657 0.121814 5.98819 3.13043 4.42713 0.128388 0.055321 -0.039672 2.97454 5.15607 6.80347 0.044882 0.100181 -0.066252 5.01148 6.10835 4.55003 -0.056632 -0.154161 0.174002 3.28385 1.06084 6.59840 -0.061634 -0.135783 -0.053036 2.14727 2.34101 4.79006 0.099090 -0.025555 0.069579 6.63373 2.51381 3.24046 0.006948 -0.009284 0.037972 6.93826 3.29594 5.57194 -0.085364 -0.180747 -0.009368 1.48664 5.36012 6.77278 0.246691 -0.024686 -0.133770 3.52789 5.71119 8.08030 0.019405 -0.101324 -0.191731 3.45443 8.10806 4.18025 -0.108660 0.504195 -0.192579 4.86225 6.83827 3.27100 -0.262686 0.057384 0.082021 6.00875 6.80146 5.41505 0.086779 -0.102930 -0.014855 3.27569 7.77909 4.82441 -0.298725 0.352102 0.124216 ----------------------------------------------------------------------------------- total drift: 0.024319 0.005340 -0.019211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.9239007229 eV energy without entropy= -90.9395412752 energy(sigma->0) = -90.92911424 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.966 0.005 4.209 2 1.238 2.977 0.005 4.220 3 1.238 2.967 0.005 4.210 4 1.235 2.970 0.005 4.210 5 0.673 0.950 0.297 1.921 6 0.673 0.957 0.305 1.935 7 0.670 0.946 0.300 1.916 8 0.673 0.949 0.301 1.923 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.151 0.001 0.000 0.151 15 0.161 0.001 0.000 0.162 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.158 0.002 0.000 0.160 -------------------------------------------------- tot 9.17 15.69 1.22 26.08 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.088 User time (sec): 158.136 System time (sec): 0.952 Elapsed time (sec): 159.284 Maximum memory used (kb): 896388. Average memory used (kb): N/A Minor page faults: 152463 Major page faults: 0 Voluntary context switches: 5843