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 03:12:06 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 0.471 0.226 0.493- 6 1.64 5 1.64 2 0.580 0.460 0.407- 8 1.64 6 1.64 3 0.321 0.349 0.680- 7 1.64 5 1.65 4 0.376 0.576 0.543- 7 1.64 8 1.64 5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.608 0.303 0.448- 11 1.48 12 1.48 1 1.64 2 1.64 7 0.301 0.513 0.674- 14 1.48 13 1.48 4 1.64 3 1.64 8 0.510 0.602 0.452- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.328 0.096 0.657- 5 1.49 10 0.217 0.224 0.480- 5 1.49 11 0.662 0.232 0.330- 6 1.48 12 0.704 0.300 0.561- 6 1.48 13 0.158 0.546 0.660- 7 1.48 14 0.362 0.568 0.797- 7 1.48 15 0.326 0.880 0.447- 18 0.76 16 0.465 0.674 0.331- 8 1.48 17 0.607 0.681 0.533- 8 1.49 18 0.279 0.822 0.461- 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) 0.471329520 0.225573260 0.492834360 0.580445940 0.459991420 0.407210940 0.321264370 0.349459010 0.679525330 0.376233470 0.575740410 0.542892910 0.330794320 0.220549030 0.577088800 0.608390640 0.303124120 0.448001260 0.301317340 0.512606970 0.674194870 0.510496960 0.601767120 0.452017080 0.328131180 0.095519050 0.657288710 0.217065860 0.224269900 0.480425420 0.662274350 0.231933880 0.330070260 0.704245860 0.300173410 0.561113840 0.157937400 0.546298780 0.659636220 0.362407380 0.568318140 0.796819060 0.325969620 0.880200770 0.447248280 0.465222810 0.674104640 0.331274780 0.607277420 0.680528420 0.532638450 0.279281780 0.822359590 0.460777280 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) 0.47132952 0.22557326 0.49283436 0.58044594 0.45999142 0.40721094 0.32126437 0.34945901 0.67952533 0.37623347 0.57574041 0.54289291 0.33079432 0.22054903 0.57708880 0.60839064 0.30312412 0.44800126 0.30131734 0.51260697 0.67419487 0.51049696 0.60176712 0.45201708 0.32813118 0.09551905 0.65728871 0.21706586 0.22426990 0.48042542 0.66227435 0.23193388 0.33007026 0.70424586 0.30017341 0.56111384 0.15793740 0.54629878 0.65963622 0.36240738 0.56831814 0.79681906 0.32596962 0.88020077 0.44724828 0.46522281 0.67410464 0.33127478 0.60727742 0.68052842 0.53263845 0.27928178 0.82235959 0.46077728 position of ions in cartesian coordinates (Angst): 4.71329520 2.25573260 4.92834360 5.80445940 4.59991420 4.07210940 3.21264370 3.49459010 6.79525330 3.76233470 5.75740410 5.42892910 3.30794320 2.20549030 5.77088800 6.08390640 3.03124120 4.48001260 3.01317340 5.12606970 6.74194870 5.10496960 6.01767120 4.52017080 3.28131180 0.95519050 6.57288710 2.17065860 2.24269900 4.80425420 6.62274350 2.31933880 3.30070260 7.04245860 3.00173410 5.61113840 1.57937400 5.46298780 6.59636220 3.62407380 5.68318140 7.96819060 3.25969620 8.80200770 4.47248280 4.65222810 6.74104640 3.31274780 6.07277420 6.80528420 5.32638450 2.79281780 8.22359590 4.60777280 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4066 (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) : 0.3751438E+03 (-0.1428498E+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 = 1081.37249627 -Hartree energ DENC = -2871.70612573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14426838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00695866 eigenvalues EBANDS = -267.39864687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.14376871 eV energy without entropy = 375.13681005 energy(sigma->0) = 375.14144915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3715224E+03 (-0.3592353E+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 = 1081.37249627 -Hartree energ DENC = -2871.70612573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14426838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00149568 eigenvalues EBANDS = -638.91556090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.62139169 eV energy without entropy = 3.61989601 energy(sigma->0) = 3.62089313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1003561E+03 (-0.1000387E+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 = 1081.37249627 -Hartree energ DENC = -2871.70612573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14426838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01463835 eigenvalues EBANDS = -739.28478428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.73468902 eV energy without entropy = -96.74932737 energy(sigma->0) = -96.73956847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4518782E+01 (-0.4507216E+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 = 1081.37249627 -Hartree energ DENC = -2871.70612573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14426838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01857260 eigenvalues EBANDS = -743.80750062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25347111 eV energy without entropy = -101.27204371 energy(sigma->0) = -101.25966198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8867122E-01 (-0.8863362E-01) number of electron 50.0000118 magnetization augmentation part 2.7015462 magnetization Broyden mixing: rms(total) = 0.22782E+01 rms(broyden)= 0.22773E+01 rms(prec ) = 0.27809E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -2871.70612573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14426838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01818211 eigenvalues EBANDS = -743.89578136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34214234 eV energy without entropy = -101.36032445 energy(sigma->0) = -101.34820304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8690638E+01 (-0.3085119E+01) number of electron 50.0000101 magnetization augmentation part 2.1344234 magnetization Broyden mixing: rms(total) = 0.11924E+01 rms(broyden)= 0.11920E+01 rms(prec ) = 0.13252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 1.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -2973.82509856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.98693028 PAW double counting = 3168.73625386 -3107.13662404 entropy T*S EENTRO = 0.01890923 eigenvalues EBANDS = -638.43952306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65150483 eV energy without entropy = -92.67041405 energy(sigma->0) = -92.65780790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8770236E+00 (-0.1734075E+00) number of electron 50.0000100 magnetization augmentation part 2.0473788 magnetization Broyden mixing: rms(total) = 0.48076E+00 rms(broyden)= 0.48070E+00 rms(prec ) = 0.58460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 1.1170 1.4467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3000.67238610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19273626 PAW double counting = 4906.53077669 -4845.06539004 entropy T*S EENTRO = 0.01629336 eigenvalues EBANDS = -612.78415887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77448123 eV energy without entropy = -91.79077460 energy(sigma->0) = -91.77991235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3796723E+00 (-0.5572888E-01) number of electron 50.0000100 magnetization augmentation part 2.0670106 magnetization Broyden mixing: rms(total) = 0.16111E+00 rms(broyden)= 0.16109E+00 rms(prec ) = 0.22002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1910 1.1125 1.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3016.33631532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50024601 PAW double counting = 5689.55390099 -5628.10158275 entropy T*S EENTRO = 0.01445234 eigenvalues EBANDS = -598.03315767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39480894 eV energy without entropy = -91.40926127 energy(sigma->0) = -91.39962638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8041494E-01 (-0.1313193E-01) number of electron 50.0000100 magnetization augmentation part 2.0690788 magnetization Broyden mixing: rms(total) = 0.42285E-01 rms(broyden)= 0.42264E-01 rms(prec ) = 0.85183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5833 2.4415 1.0989 1.0989 1.6938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3031.99965406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49699958 PAW double counting = 5992.31922962 -5930.92113729 entropy T*S EENTRO = 0.01430405 eigenvalues EBANDS = -583.23178337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31439400 eV energy without entropy = -91.32869804 energy(sigma->0) = -91.31916201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8305729E-02 (-0.4503098E-02) number of electron 50.0000099 magnetization augmentation part 2.0585386 magnetization Broyden mixing: rms(total) = 0.30131E-01 rms(broyden)= 0.30119E-01 rms(prec ) = 0.52792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6487 2.4828 2.4828 0.9525 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3041.96206940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89004303 PAW double counting = 6007.80374548 -5946.42098676 entropy T*S EENTRO = 0.01466710 eigenvalues EBANDS = -573.63913519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30608827 eV energy without entropy = -91.32075537 energy(sigma->0) = -91.31097730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4602233E-02 (-0.1243716E-02) number of electron 50.0000100 magnetization augmentation part 2.0654767 magnetization Broyden mixing: rms(total) = 0.13762E-01 rms(broyden)= 0.13754E-01 rms(prec ) = 0.29392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6520 2.7948 1.9120 1.9120 0.9575 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3043.14718826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79750629 PAW double counting = 5927.26241263 -5865.83309549 entropy T*S EENTRO = 0.01462107 eigenvalues EBANDS = -572.41259421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31069050 eV energy without entropy = -91.32531157 energy(sigma->0) = -91.31556419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.2997260E-02 (-0.2785203E-03) number of electron 50.0000100 magnetization augmentation part 2.0658043 magnetization Broyden mixing: rms(total) = 0.10415E-01 rms(broyden)= 0.10414E-01 rms(prec ) = 0.18985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7606 3.5207 2.5392 1.9995 0.9879 0.9879 1.1445 1.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3046.08346625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89648656 PAW double counting = 5945.35124850 -5883.91977753 entropy T*S EENTRO = 0.01455714 eigenvalues EBANDS = -569.58038364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31368776 eV energy without entropy = -91.32824490 energy(sigma->0) = -91.31854014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3429436E-02 (-0.1195670E-03) number of electron 50.0000100 magnetization augmentation part 2.0641833 magnetization Broyden mixing: rms(total) = 0.48171E-02 rms(broyden)= 0.48152E-02 rms(prec ) = 0.94092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8152 4.0529 2.4523 2.2322 0.9473 1.3130 1.1540 1.1849 1.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3047.64001751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90716311 PAW double counting = 5942.26402076 -5880.83164754 entropy T*S EENTRO = 0.01459725 eigenvalues EBANDS = -568.03888073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31711720 eV energy without entropy = -91.33171444 energy(sigma->0) = -91.32198295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3398418E-02 (-0.8232371E-04) number of electron 50.0000100 magnetization augmentation part 2.0633185 magnetization Broyden mixing: rms(total) = 0.36506E-02 rms(broyden)= 0.36479E-02 rms(prec ) = 0.59831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8856 5.3307 2.6437 2.3228 1.4676 0.9129 1.0764 1.0764 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.35691619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91810636 PAW double counting = 5950.24023624 -5888.81011895 entropy T*S EENTRO = 0.01467706 eigenvalues EBANDS = -567.33414760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32051561 eV energy without entropy = -91.33519267 energy(sigma->0) = -91.32540797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1289435E-02 (-0.1692062E-04) number of electron 50.0000100 magnetization augmentation part 2.0627423 magnetization Broyden mixing: rms(total) = 0.37473E-02 rms(broyden)= 0.37467E-02 rms(prec ) = 0.52438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9390 5.9425 2.7610 2.3248 1.8524 1.1908 1.1908 0.9482 0.9482 1.1156 1.1156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.57253130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92297237 PAW double counting = 5952.46004706 -5891.03152817 entropy T*S EENTRO = 0.01465003 eigenvalues EBANDS = -567.12306250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32180505 eV energy without entropy = -91.33645508 energy(sigma->0) = -91.32668839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1419752E-02 (-0.4130758E-04) number of electron 50.0000100 magnetization augmentation part 2.0638575 magnetization Broyden mixing: rms(total) = 0.21174E-02 rms(broyden)= 0.21144E-02 rms(prec ) = 0.30114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0029 6.8463 3.1793 2.5629 1.9668 1.1636 1.1636 1.2217 0.9540 0.9540 1.0101 1.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.44003879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90964844 PAW double counting = 5945.78106702 -5884.34972151 entropy T*S EENTRO = 0.01460145 eigenvalues EBANDS = -567.24642888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32322480 eV energy without entropy = -91.33782625 energy(sigma->0) = -91.32809195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.4168518E-03 (-0.7774751E-05) number of electron 50.0000100 magnetization augmentation part 2.0640246 magnetization Broyden mixing: rms(total) = 0.14353E-02 rms(broyden)= 0.14348E-02 rms(prec ) = 0.18807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9385 6.9197 3.2286 2.5465 2.1384 0.9877 0.9877 1.3780 1.1365 1.1365 0.9126 0.9449 0.9449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.42657122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90819978 PAW double counting = 5946.32108739 -5884.88991902 entropy T*S EENTRO = 0.01462830 eigenvalues EBANDS = -567.25871435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32364165 eV energy without entropy = -91.33826996 energy(sigma->0) = -91.32851775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2141169E-03 (-0.3946096E-05) number of electron 50.0000100 magnetization augmentation part 2.0640052 magnetization Broyden mixing: rms(total) = 0.11356E-02 rms(broyden)= 0.11352E-02 rms(prec ) = 0.14146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9974 7.2524 3.8610 2.4843 2.4843 1.7164 1.1573 1.1573 1.0760 1.0760 0.9228 0.9228 0.9275 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.39285819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90617094 PAW double counting = 5945.65355281 -5884.22219731 entropy T*S EENTRO = 0.01463645 eigenvalues EBANDS = -567.29080793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32385577 eV energy without entropy = -91.33849222 energy(sigma->0) = -91.32873459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1251770E-03 (-0.1696343E-05) number of electron 50.0000100 magnetization augmentation part 2.0637667 magnetization Broyden mixing: rms(total) = 0.55822E-03 rms(broyden)= 0.55799E-03 rms(prec ) = 0.73369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0074 7.5948 4.2530 2.7291 2.3572 1.8902 0.9437 0.9735 0.9735 1.1065 1.1065 1.1062 1.1062 0.9815 0.9815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.40695130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90752328 PAW double counting = 5946.99363382 -5885.56284468 entropy T*S EENTRO = 0.01463936 eigenvalues EBANDS = -567.27762889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32398095 eV energy without entropy = -91.33862030 energy(sigma->0) = -91.32886073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3579398E-04 (-0.6931531E-06) number of electron 50.0000100 magnetization augmentation part 2.0636445 magnetization Broyden mixing: rms(total) = 0.22467E-03 rms(broyden)= 0.22438E-03 rms(prec ) = 0.31600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 7.7219 4.4872 2.6074 2.6074 1.9061 0.9949 0.9949 1.3680 1.1468 1.1468 1.1187 1.1187 0.9238 0.9238 0.8087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.41509444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90832987 PAW double counting = 5947.22557443 -5885.79494573 entropy T*S EENTRO = 0.01463230 eigenvalues EBANDS = -567.27016063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32401674 eV energy without entropy = -91.33864904 energy(sigma->0) = -91.32889417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.2207077E-04 (-0.5460126E-06) number of electron 50.0000100 magnetization augmentation part 2.0636686 magnetization Broyden mixing: rms(total) = 0.23409E-03 rms(broyden)= 0.23389E-03 rms(prec ) = 0.30278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0124 7.9153 4.8460 2.7970 2.7970 2.1031 1.8271 0.9893 0.9893 1.1309 1.1309 1.0188 1.0188 0.9168 0.9168 0.9010 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.40654243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90790535 PAW double counting = 5946.99740318 -5885.56669563 entropy T*S EENTRO = 0.01462915 eigenvalues EBANDS = -567.27838590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32403881 eV energy without entropy = -91.33866796 energy(sigma->0) = -91.32891520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.9065435E-05 (-0.1491467E-06) number of electron 50.0000100 magnetization augmentation part 2.0636686 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.37249627 -Hartree energ DENC = -3048.40603779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90789979 PAW double counting = 5946.99710629 -5885.56640247 entropy T*S EENTRO = 0.01463001 eigenvalues EBANDS = -567.27889117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32404788 eV energy without entropy = -91.33867788 energy(sigma->0) = -91.32892455 -------------------------------------------------------------------------------------------------------- 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 -79.7306 2 -79.7328 3 -79.7227 4 -79.7205 5 -93.1618 6 -93.1237 7 -93.1292 8 -93.1320 9 -39.7086 10 -39.6458 11 -39.6884 12 -39.6300 13 -39.7294 14 -39.7367 15 -40.3768 16 -39.6916 17 -39.6758 18 -40.3916 E-fermi : -5.7151 XC(G=0): -2.5939 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3406 2.00000 2 -23.8162 2.00000 3 -23.8066 2.00000 4 -23.2622 2.00000 5 -14.3126 2.00000 6 -13.1660 2.00000 7 -12.9923 2.00000 8 -11.0930 2.00000 9 -10.2852 2.00000 10 -9.6573 2.00000 11 -9.4523 2.00000 12 -9.2083 2.00000 13 -9.1612 2.00000 14 -8.9765 2.00000 15 -8.7910 2.00000 16 -8.5421 2.00000 17 -8.1302 2.00000 18 -7.6803 2.00000 19 -7.6370 2.00000 20 -7.1979 2.00000 21 -6.9939 2.00000 22 -6.8690 2.00000 23 -6.2063 2.00281 24 -6.1683 2.00618 25 -5.8785 1.98856 26 0.1797 0.00000 27 0.3920 0.00000 28 0.5096 0.00000 29 0.5658 0.00000 30 0.7720 0.00000 31 1.3069 0.00000 32 1.3927 0.00000 33 1.5063 0.00000 34 1.6002 0.00000 35 1.7136 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3411 2.00000 2 -23.8166 2.00000 3 -23.8070 2.00000 4 -23.2627 2.00000 5 -14.3128 2.00000 6 -13.1664 2.00000 7 -12.9925 2.00000 8 -11.0936 2.00000 9 -10.2836 2.00000 10 -9.6596 2.00000 11 -9.4520 2.00000 12 -9.2088 2.00000 13 -9.1623 2.00000 14 -8.9771 2.00000 15 -8.7912 2.00000 16 -8.5424 2.00000 17 -8.1310 2.00000 18 -7.6817 2.00000 19 -7.6372 2.00000 20 -7.1989 2.00000 21 -6.9946 2.00000 22 -6.8700 2.00000 23 -6.2054 2.00287 24 -6.1676 2.00627 25 -5.8848 2.00278 26 0.2925 0.00000 27 0.3652 0.00000 28 0.5468 0.00000 29 0.6777 0.00000 30 0.7450 0.00000 31 0.9992 0.00000 32 1.3553 0.00000 33 1.5658 0.00000 34 1.6434 0.00000 35 1.7051 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3411 2.00000 2 -23.8166 2.00000 3 -23.8070 2.00000 4 -23.2627 2.00000 5 -14.3121 2.00000 6 -13.1678 2.00000 7 -12.9929 2.00000 8 -11.0926 2.00000 9 -10.2555 2.00000 10 -9.6416 2.00000 11 -9.5213 2.00000 12 -9.3078 2.00000 13 -9.1622 2.00000 14 -8.8750 2.00000 15 -8.7296 2.00000 16 -8.5438 2.00000 17 -8.1703 2.00000 18 -7.6806 2.00000 19 -7.6317 2.00000 20 -7.1995 2.00000 21 -6.9894 2.00000 22 -6.8834 2.00000 23 -6.2124 2.00246 24 -6.1698 2.00601 25 -5.8738 1.97671 26 0.2612 0.00000 27 0.4027 0.00000 28 0.5107 0.00000 29 0.6758 0.00000 30 0.8992 0.00000 31 1.0945 0.00000 32 1.2857 0.00000 33 1.5523 0.00000 34 1.6426 0.00000 35 1.6853 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3411 2.00000 2 -23.8167 2.00000 3 -23.8069 2.00000 4 -23.2629 2.00000 5 -14.3127 2.00000 6 -13.1663 2.00000 7 -12.9926 2.00000 8 -11.0935 2.00000 9 -10.2852 2.00000 10 -9.6579 2.00000 11 -9.4526 2.00000 12 -9.2086 2.00000 13 -9.1622 2.00000 14 -8.9771 2.00000 15 -8.7915 2.00000 16 -8.5415 2.00000 17 -8.1313 2.00000 18 -7.6814 2.00000 19 -7.6377 2.00000 20 -7.1993 2.00000 21 -6.9931 2.00000 22 -6.8698 2.00000 23 -6.2068 2.00279 24 -6.1701 2.00597 25 -5.8807 1.99365 26 0.2488 0.00000 27 0.4263 0.00000 28 0.5502 0.00000 29 0.6509 0.00000 30 0.7583 0.00000 31 0.8902 0.00000 32 1.3267 0.00000 33 1.4790 0.00000 34 1.6902 0.00000 35 1.7291 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3412 2.00000 2 -23.8165 2.00000 3 -23.8069 2.00000 4 -23.2628 2.00000 5 -14.3122 2.00000 6 -13.1679 2.00000 7 -12.9929 2.00000 8 -11.0925 2.00000 9 -10.2536 2.00000 10 -9.6435 2.00000 11 -9.5207 2.00000 12 -9.3078 2.00000 13 -9.1630 2.00000 14 -8.8749 2.00000 15 -8.7293 2.00000 16 -8.5433 2.00000 17 -8.1706 2.00000 18 -7.6809 2.00000 19 -7.6315 2.00000 20 -7.1998 2.00000 21 -6.9895 2.00000 22 -6.8829 2.00000 23 -6.2115 2.00251 24 -6.1678 2.00624 25 -5.8793 1.99029 26 0.3108 0.00000 27 0.4957 0.00000 28 0.5633 0.00000 29 0.6873 0.00000 30 0.9194 0.00000 31 1.0770 0.00000 32 1.2638 0.00000 33 1.4125 0.00000 34 1.4850 0.00000 35 1.6538 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3410 2.00000 2 -23.8166 2.00000 3 -23.8071 2.00000 4 -23.2627 2.00000 5 -14.3122 2.00000 6 -13.1678 2.00000 7 -12.9928 2.00000 8 -11.0926 2.00000 9 -10.2553 2.00000 10 -9.6417 2.00000 11 -9.5214 2.00000 12 -9.3078 2.00000 13 -9.1628 2.00000 14 -8.8750 2.00000 15 -8.7295 2.00000 16 -8.5428 2.00000 17 -8.1709 2.00000 18 -7.6806 2.00000 19 -7.6316 2.00000 20 -7.1998 2.00000 21 -6.9881 2.00000 22 -6.8831 2.00000 23 -6.2121 2.00248 24 -6.1707 2.00589 25 -5.8751 1.98007 26 0.3157 0.00000 27 0.3817 0.00000 28 0.5751 0.00000 29 0.7413 0.00000 30 0.9390 0.00000 31 1.0230 0.00000 32 1.2942 0.00000 33 1.3676 0.00000 34 1.5383 0.00000 35 1.6892 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3410 2.00000 2 -23.8166 2.00000 3 -23.8070 2.00000 4 -23.2628 2.00000 5 -14.3128 2.00000 6 -13.1664 2.00000 7 -12.9924 2.00000 8 -11.0936 2.00000 9 -10.2833 2.00000 10 -9.6597 2.00000 11 -9.4520 2.00000 12 -9.2087 2.00000 13 -9.1629 2.00000 14 -8.9772 2.00000 15 -8.7911 2.00000 16 -8.5413 2.00000 17 -8.1315 2.00000 18 -7.6818 2.00000 19 -7.6373 2.00000 20 -7.1993 2.00000 21 -6.9933 2.00000 22 -6.8697 2.00000 23 -6.2050 2.00289 24 -6.1687 2.00614 25 -5.8861 2.00564 26 0.2757 0.00000 27 0.4191 0.00000 28 0.5427 0.00000 29 0.7233 0.00000 30 0.8684 0.00000 31 1.0912 0.00000 32 1.2020 0.00000 33 1.3655 0.00000 34 1.6279 0.00000 35 1.6954 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3407 2.00000 2 -23.8162 2.00000 3 -23.8066 2.00000 4 -23.2624 2.00000 5 -14.3120 2.00000 6 -13.1677 2.00000 7 -12.9926 2.00000 8 -11.0921 2.00000 9 -10.2531 2.00000 10 -9.6433 2.00000 11 -9.5203 2.00000 12 -9.3074 2.00000 13 -9.1632 2.00000 14 -8.8746 2.00000 15 -8.7291 2.00000 16 -8.5421 2.00000 17 -8.1707 2.00000 18 -7.6802 2.00000 19 -7.6309 2.00000 20 -7.1992 2.00000 21 -6.9880 2.00000 22 -6.8821 2.00000 23 -6.2107 2.00256 24 -6.1685 2.00616 25 -5.8800 1.99209 26 0.3223 0.00000 27 0.4525 0.00000 28 0.5915 0.00000 29 0.7282 0.00000 30 1.0344 0.00000 31 1.2055 0.00000 32 1.2586 0.00000 33 1.3859 0.00000 34 1.5459 0.00000 35 1.6162 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 13.688 -16.772 -0.035 -0.019 0.002 0.044 0.024 -0.002 -16.772 20.580 0.045 0.024 -0.002 -0.057 -0.031 0.003 -0.035 0.045 -10.252 0.013 -0.039 12.664 -0.017 0.052 -0.019 0.024 0.013 -10.256 0.062 -0.017 12.670 -0.083 0.002 -0.002 -0.039 0.062 -10.360 0.052 -0.083 12.808 0.044 -0.057 12.664 -0.017 0.052 -15.563 0.023 -0.070 0.024 -0.031 -0.017 12.670 -0.083 0.023 -15.571 0.112 -0.002 0.003 0.052 -0.083 12.808 -0.070 0.112 -15.757 total augmentation occupancy for first ion, spin component: 1 3.024 0.581 0.124 0.066 -0.005 0.050 0.027 -0.002 0.581 0.141 0.114 0.061 -0.006 0.023 0.012 -0.001 0.124 0.114 2.261 -0.028 0.077 0.275 -0.018 0.053 0.066 0.061 -0.028 2.294 -0.122 -0.018 0.286 -0.084 -0.005 -0.006 0.077 -0.122 2.487 0.053 -0.085 0.424 0.050 0.023 0.275 -0.018 0.053 0.037 -0.005 0.015 0.027 0.012 -0.018 0.286 -0.085 -0.005 0.041 -0.024 -0.002 -0.001 0.053 -0.084 0.424 0.015 -0.024 0.081 ------------------------ 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 176.97505 1197.48229 -293.08692 -28.21469 -49.23571 -731.09287 Hartree 861.73232 1654.66209 532.01218 -31.80130 -33.98085 -474.04607 E(xc) -204.62270 -204.11187 -204.97883 0.09006 -0.06740 -0.65672 Local -1615.41936 -3410.83432 -829.60622 64.16219 80.91117 1180.25275 n-local 14.92200 14.68393 15.24200 -0.59113 0.28815 1.25802 augment 7.58950 6.95806 7.97619 -0.04152 0.04665 0.75698 Kinetic 748.93505 730.91606 762.75265 -3.68907 2.01705 23.17888 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3550899 -2.7107051 -2.1558948 -0.0854560 -0.0209332 -0.3490224 in kB -3.7732717 -4.3430303 -3.4541259 -0.1369157 -0.0335387 -0.5591958 external PRESSURE = -3.8568093 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 ----------------------------------------------------------------------------------------------- -.316E+02 0.181E+03 0.631E+02 0.323E+02 -.195E+03 -.709E+02 -.801E+00 0.144E+02 0.777E+01 0.914E-04 0.894E-04 0.193E-03 -.145E+03 -.490E+02 0.154E+03 0.153E+03 0.518E+02 -.170E+03 -.824E+01 -.280E+01 0.168E+02 0.320E-03 0.223E-03 -.603E-03 0.838E+02 0.654E+02 -.196E+03 -.814E+02 -.723E+02 0.216E+03 -.241E+01 0.674E+01 -.207E+02 -.957E-04 -.965E-04 0.815E-03 0.880E+02 -.149E+03 0.165E+02 -.998E+02 0.156E+03 -.248E+02 0.118E+02 -.773E+01 0.822E+01 -.131E-04 0.258E-03 0.110E-03 0.117E+03 0.141E+03 -.891E+01 -.120E+03 -.143E+03 0.844E+01 0.248E+01 0.225E+01 0.461E+00 -.872E-03 0.301E-03 0.953E-03 -.164E+03 0.831E+02 0.387E+02 0.167E+03 -.849E+02 -.383E+02 -.346E+01 0.182E+01 -.389E+00 0.710E-03 0.107E-02 -.445E-03 0.105E+03 -.923E+02 -.134E+03 -.107E+03 0.942E+02 0.136E+03 0.148E+01 -.193E+01 -.204E+01 0.634E-04 -.458E-03 0.223E-03 -.702E+02 -.156E+03 0.629E+02 0.712E+02 0.159E+03 -.634E+02 -.102E+01 -.340E+01 0.600E+00 0.281E-03 -.455E-03 -.230E-03 0.107E+02 0.422E+02 -.272E+02 -.107E+02 -.449E+02 0.289E+02 0.630E-01 0.271E+01 -.172E+01 -.605E-04 -.666E-04 0.847E-04 0.448E+02 0.144E+02 0.283E+02 -.472E+02 -.143E+02 -.303E+02 0.239E+01 -.609E-01 0.203E+01 -.912E-04 -.590E-05 0.217E-04 -.293E+02 0.269E+02 0.390E+02 0.305E+02 -.285E+02 -.417E+02 -.118E+01 0.158E+01 0.258E+01 0.657E-04 0.479E-05 -.914E-04 -.447E+02 0.104E+02 -.295E+02 0.469E+02 -.104E+02 0.320E+02 -.207E+01 0.718E-01 -.243E+01 0.821E-04 0.509E-04 0.436E-04 0.508E+02 -.176E+02 -.903E+01 -.541E+02 0.184E+02 0.876E+01 0.312E+01 -.742E+00 0.339E+00 -.270E-04 -.822E-05 0.561E-04 -.755E+01 -.241E+02 -.490E+02 0.890E+01 0.254E+02 0.518E+02 -.135E+01 -.122E+01 -.268E+01 0.155E-04 0.129E-04 0.648E-04 -.297E+01 -.206E+02 0.116E+02 0.592E+01 0.243E+02 -.125E+02 -.307E+01 -.381E+01 0.902E+00 0.903E-05 -.253E-04 0.307E-04 0.543E+01 -.311E+02 0.438E+02 -.637E+01 0.327E+02 -.466E+02 0.103E+01 -.161E+01 0.264E+01 0.279E-04 0.236E-04 -.555E-04 -.371E+02 -.354E+02 -.180E+02 0.392E+02 0.371E+02 0.197E+02 -.206E+01 -.169E+01 -.173E+01 -.100E-04 0.623E-05 0.727E-06 0.268E+02 0.144E+01 0.421E+01 -.298E+02 -.512E+01 -.334E+01 0.309E+01 0.384E+01 -.891E+00 0.522E-04 0.306E-04 0.269E-04 ----------------------------------------------------------------------------------------------- 0.160E+00 -.842E+01 -.974E+01 0.711E-13 0.977E-13 0.151E-13 -.175E+00 0.842E+01 0.976E+01 0.549E-03 0.957E-03 0.120E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71330 2.25573 4.92834 -0.091118 -0.050183 -0.034835 5.80446 4.59991 4.07211 -0.071380 -0.043831 -0.021331 3.21264 3.49459 6.79525 -0.055672 -0.127932 -0.008927 3.76233 5.75740 5.42893 0.030378 -0.052296 -0.077529 3.30794 2.20549 5.77089 -0.070135 0.002260 -0.006100 6.08391 3.03124 4.48001 0.072462 0.019286 -0.013432 3.01317 5.12607 6.74195 0.062873 0.003787 -0.080316 5.10497 6.01767 4.52017 -0.075918 -0.005401 0.090736 3.28131 0.95519 6.57289 0.027338 0.055010 0.046217 2.17066 2.24270 4.80425 0.049234 0.023885 0.019676 6.62274 2.31934 3.30070 0.022803 0.022812 -0.119157 7.04246 3.00173 5.61114 0.081952 0.008955 0.112316 1.57937 5.46299 6.59636 -0.135522 -0.001814 0.066306 3.62407 5.68318 7.96819 0.001338 0.040537 0.158680 3.25970 8.80201 4.47248 -0.124201 -0.068818 0.023552 4.65223 6.74105 3.31275 0.094733 -0.016289 -0.134404 6.07277 6.80528 5.32638 0.093873 0.037015 0.001649 2.79282 8.22360 4.60777 0.086963 0.153016 -0.023101 ----------------------------------------------------------------------------------- total drift: -0.013776 0.006041 0.013035 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3240478769 eV energy without entropy= -91.3386778842 energy(sigma->0) = -91.32892455 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.982 0.005 4.220 2 1.236 2.973 0.005 4.214 3 1.238 2.968 0.005 4.211 4 1.235 2.981 0.005 4.220 5 0.672 0.956 0.305 1.932 6 0.672 0.960 0.310 1.942 7 0.675 0.963 0.310 1.948 8 0.673 0.959 0.308 1.940 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.534 User time (sec): 156.646 System time (sec): 0.888 Elapsed time (sec): 157.714 Maximum memory used (kb): 890768. Average memory used (kb): N/A Minor page faults: 158739 Major page faults: 0 Voluntary context switches: 2983