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 21:49:05 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 0.469 0.226 0.483- 5 1.64 6 1.65 2 0.538 0.475 0.399- 6 1.68 8 1.70 3 0.332 0.376 0.661- 7 1.63 5 1.66 4 0.341 0.624 0.572- 18 1.09 7 1.62 5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.64 3 1.66 6 0.595 0.323 0.438- 12 1.51 11 1.52 1 1.65 2 1.68 7 0.283 0.529 0.689- 14 1.46 13 1.46 4 1.62 3 1.63 8 0.506 0.640 0.421- 17 1.47 16 1.49 2 1.70 9 0.331 0.114 0.663- 5 1.50 10 0.216 0.232 0.481- 5 1.49 11 0.664 0.244 0.328- 6 1.52 12 0.693 0.329 0.553- 6 1.51 13 0.137 0.521 0.702- 7 1.46 14 0.339 0.559 0.821- 7 1.46 15 0.368 0.773 0.424- 16 0.543 0.685 0.284- 8 1.49 17 0.591 0.680 0.533- 8 1.47 18 0.330 0.709 0.505- 4 1.09 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) 0.469456780 0.225735610 0.483450900 0.538063070 0.475315450 0.398688070 0.332428810 0.376128700 0.660580200 0.340713940 0.623714990 0.571872740 0.332552800 0.234571540 0.573977030 0.595322200 0.322627030 0.438370990 0.282873670 0.529149400 0.689494530 0.505669750 0.640391640 0.420851420 0.330797140 0.113663220 0.662827230 0.215903380 0.232392700 0.481116970 0.664140070 0.244221230 0.327889680 0.693419510 0.329245730 0.552708970 0.137366910 0.520582560 0.701905540 0.339143810 0.558832240 0.820730220 0.367556980 0.772831350 0.423887350 0.542903790 0.684623690 0.283819440 0.591290500 0.679621790 0.533475510 0.330483000 0.708869070 0.505411220 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) 0.46945678 0.22573561 0.48345090 0.53806307 0.47531545 0.39868807 0.33242881 0.37612870 0.66058020 0.34071394 0.62371499 0.57187274 0.33255280 0.23457154 0.57397703 0.59532220 0.32262703 0.43837099 0.28287367 0.52914940 0.68949453 0.50566975 0.64039164 0.42085142 0.33079714 0.11366322 0.66282723 0.21590338 0.23239270 0.48111697 0.66414007 0.24422123 0.32788968 0.69341951 0.32924573 0.55270897 0.13736691 0.52058256 0.70190554 0.33914381 0.55883224 0.82073022 0.36755698 0.77283135 0.42388735 0.54290379 0.68462369 0.28381944 0.59129050 0.67962179 0.53347551 0.33048300 0.70886907 0.50541122 position of ions in cartesian coordinates (Angst): 4.69456780 2.25735610 4.83450900 5.38063070 4.75315450 3.98688070 3.32428810 3.76128700 6.60580200 3.40713940 6.23714990 5.71872740 3.32552800 2.34571540 5.73977030 5.95322200 3.22627030 4.38370990 2.82873670 5.29149400 6.89494530 5.05669750 6.40391640 4.20851420 3.30797140 1.13663220 6.62827230 2.15903380 2.32392700 4.81116970 6.64140070 2.44221230 3.27889680 6.93419510 3.29245730 5.52708970 1.37366910 5.20582560 7.01905540 3.39143810 5.58832240 8.20730220 3.67556980 7.72831350 4.23887350 5.42903790 6.84623690 2.83819440 5.91290500 6.79621790 5.33475510 3.30483000 7.08869070 5.05411220 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1339 Maximum index for augmentation-charges 4060 (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) : 0.3679997E+03 (-0.1429038E+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 = 1049.06460662 -Hartree energ DENC = -2847.44882943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19822852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00495335 eigenvalues EBANDS = -266.53420750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.99966285 eV energy without entropy = 368.00461621 energy(sigma->0) = 368.00131397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3635574E+03 (-0.3524434E+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 = 1049.06460662 -Hartree energ DENC = -2847.44882943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19822852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00370865 eigenvalues EBANDS = -630.10027675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.44225561 eV energy without entropy = 4.43854696 energy(sigma->0) = 4.44101939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9755904E+02 (-0.9713954E+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 = 1049.06460662 -Hartree energ DENC = -2847.44882943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19822852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01234826 eigenvalues EBANDS = -727.66795812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.11678615 eV energy without entropy = -93.12913441 energy(sigma->0) = -93.12090224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4778023E+01 (-0.4762717E+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 = 1049.06460662 -Hartree energ DENC = -2847.44882943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19822852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160435 eigenvalues EBANDS = -732.44523763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.89480958 eV energy without entropy = -97.90641393 energy(sigma->0) = -97.89867770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1003481E+00 (-0.1003036E+00) number of electron 49.9999997 magnetization augmentation part 2.6742646 magnetization Broyden mixing: rms(total) = 0.21803E+01 rms(broyden)= 0.21794E+01 rms(prec ) = 0.26906E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -2847.44882943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19822852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160333 eigenvalues EBANDS = -732.54558469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.99515766 eV energy without entropy = -98.00676099 energy(sigma->0) = -97.99902544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8408875E+01 (-0.3051633E+01) number of electron 49.9999999 magnetization augmentation part 2.0940877 magnetization Broyden mixing: rms(total) = 0.11251E+01 rms(broyden)= 0.11247E+01 rms(prec ) = 0.12561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -2948.35038641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.76398060 PAW double counting = 3033.41533697 -2971.73753632 entropy T*S EENTRO = 0.01857316 eigenvalues EBANDS = -628.39600892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58628310 eV energy without entropy = -89.60485626 energy(sigma->0) = -89.59247415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7773424E+00 (-0.1683660E+00) number of electron 49.9999999 magnetization augmentation part 2.0148662 magnetization Broyden mixing: rms(total) = 0.47543E+00 rms(broyden)= 0.47538E+00 rms(prec ) = 0.58254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 1.1070 1.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -2971.10499226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.60924692 PAW double counting = 4502.87715938 -4441.26540304 entropy T*S EENTRO = 0.02699461 eigenvalues EBANDS = -606.65170406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.80894065 eV energy without entropy = -88.83593526 energy(sigma->0) = -88.81793885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3727002E+00 (-0.6181745E-01) number of electron 49.9999998 magnetization augmentation part 2.0354988 magnetization Broyden mixing: rms(total) = 0.16923E+00 rms(broyden)= 0.16919E+00 rms(prec ) = 0.23279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 2.0650 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -2986.22163629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.81611785 PAW double counting = 5175.16782798 -5113.55272362 entropy T*S EENTRO = 0.02732026 eigenvalues EBANDS = -592.37290449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.43624049 eV energy without entropy = -88.46356075 energy(sigma->0) = -88.44534725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8321937E-01 (-0.1180545E-01) number of electron 49.9999998 magnetization augmentation part 2.0367063 magnetization Broyden mixing: rms(total) = 0.58488E-01 rms(broyden)= 0.58437E-01 rms(prec ) = 0.10740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.2690 1.1094 1.1094 0.8355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3000.59662981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.69099792 PAW double counting = 5408.32721545 -5346.76394525 entropy T*S EENTRO = 0.02734156 eigenvalues EBANDS = -578.73775884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35302113 eV energy without entropy = -88.38036269 energy(sigma->0) = -88.36213498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1415275E-01 (-0.3313743E-02) number of electron 49.9999998 magnetization augmentation part 2.0305085 magnetization Broyden mixing: rms(total) = 0.35742E-01 rms(broyden)= 0.35725E-01 rms(prec ) = 0.70354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 2.2595 1.4850 0.9673 0.9673 0.7930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3006.46869374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97719063 PAW double counting = 5466.04195528 -5404.49272462 entropy T*S EENTRO = 0.02662361 eigenvalues EBANDS = -573.12297735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33886838 eV energy without entropy = -88.36549199 energy(sigma->0) = -88.34774291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1292201E-02 (-0.1276206E-02) number of electron 49.9999998 magnetization augmentation part 2.0298645 magnetization Broyden mixing: rms(total) = 0.20257E-01 rms(broyden)= 0.20249E-01 rms(prec ) = 0.47494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.3127 2.3127 1.0495 1.0495 0.7815 0.7815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3009.96658059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07175155 PAW double counting = 5447.51247278 -5385.95229780 entropy T*S EENTRO = 0.02658157 eigenvalues EBANDS = -569.72926151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33757618 eV energy without entropy = -88.36415775 energy(sigma->0) = -88.34643670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.2591413E-02 (-0.4915961E-03) number of electron 49.9999998 magnetization augmentation part 2.0314481 magnetization Broyden mixing: rms(total) = 0.13675E-01 rms(broyden)= 0.13673E-01 rms(prec ) = 0.30401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.5063 2.5063 1.0810 1.0810 0.8672 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3013.63800130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15695008 PAW double counting = 5426.63534091 -5365.05839078 entropy T*S EENTRO = 0.02647153 eigenvalues EBANDS = -566.16229584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34016759 eV energy without entropy = -88.36663911 energy(sigma->0) = -88.34899143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3659038E-02 (-0.1945986E-03) number of electron 49.9999998 magnetization augmentation part 2.0308849 magnetization Broyden mixing: rms(total) = 0.81009E-02 rms(broyden)= 0.80978E-02 rms(prec ) = 0.18223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 3.4284 2.4824 1.9472 1.0140 1.0140 0.9650 0.8603 0.8603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3015.97743611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19926671 PAW double counting = 5419.07709731 -5357.49134556 entropy T*S EENTRO = 0.02646770 eigenvalues EBANDS = -563.87763449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34382663 eV energy without entropy = -88.37029433 energy(sigma->0) = -88.35264919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4502640E-02 (-0.2124485E-03) number of electron 49.9999998 magnetization augmentation part 2.0304984 magnetization Broyden mixing: rms(total) = 0.95849E-02 rms(broyden)= 0.95805E-02 rms(prec ) = 0.14135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 3.4056 2.5833 1.7135 1.0508 1.0508 1.0912 1.0912 0.8087 0.8087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3017.65003218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21907009 PAW double counting = 5420.85690914 -5359.26535242 entropy T*S EENTRO = 0.02634916 eigenvalues EBANDS = -562.23503088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34832927 eV energy without entropy = -88.37467843 energy(sigma->0) = -88.35711232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1771130E-02 (-0.1079380E-03) number of electron 49.9999998 magnetization augmentation part 2.0311137 magnetization Broyden mixing: rms(total) = 0.41803E-02 rms(broyden)= 0.41746E-02 rms(prec ) = 0.73640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5922 4.3240 2.6069 2.1576 1.1896 1.1896 1.0261 1.0261 0.7882 0.7882 0.8252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3017.85202177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21170867 PAW double counting = 5416.03445127 -5354.44148216 entropy T*S EENTRO = 0.02634023 eigenvalues EBANDS = -562.02885445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35010040 eV energy without entropy = -88.37644063 energy(sigma->0) = -88.35888047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1666992E-02 (-0.5151913E-04) number of electron 49.9999998 magnetization augmentation part 2.0307336 magnetization Broyden mixing: rms(total) = 0.40701E-02 rms(broyden)= 0.40686E-02 rms(prec ) = 0.60596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6768 5.4492 2.6591 2.3171 1.6086 0.9440 0.9440 1.0356 1.0356 0.8862 0.7829 0.7829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.22809744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21825706 PAW double counting = 5419.18460811 -5357.59300756 entropy T*S EENTRO = 0.02629970 eigenvalues EBANDS = -561.65958508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35176739 eV energy without entropy = -88.37806709 energy(sigma->0) = -88.36053395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.1082326E-02 (-0.1848554E-04) number of electron 49.9999998 magnetization augmentation part 2.0303651 magnetization Broyden mixing: rms(total) = 0.21796E-02 rms(broyden)= 0.21786E-02 rms(prec ) = 0.33653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6829 5.8848 2.7872 2.3446 1.2845 1.2074 1.1165 1.1165 0.9430 0.7980 0.7980 0.9574 0.9574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.37347738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21828708 PAW double counting = 5419.45815150 -5357.86754149 entropy T*S EENTRO = 0.02628586 eigenvalues EBANDS = -561.51431309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35284972 eV energy without entropy = -88.37913558 energy(sigma->0) = -88.36161167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 729 total energy-change (2. order) :-0.7436954E-03 (-0.1928301E-04) number of electron 49.9999998 magnetization augmentation part 2.0305855 magnetization Broyden mixing: rms(total) = 0.17891E-02 rms(broyden)= 0.17870E-02 rms(prec ) = 0.25741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7509 6.5991 3.0802 2.3070 2.1817 0.9977 0.9977 1.0779 1.0779 1.1247 0.8241 0.8241 0.8346 0.8346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.34692576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21445046 PAW double counting = 5419.02512019 -5357.43400296 entropy T*S EENTRO = 0.02628978 eigenvalues EBANDS = -561.53828293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35359341 eV energy without entropy = -88.37988319 energy(sigma->0) = -88.36235667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.3903319E-03 (-0.4472930E-05) number of electron 49.9999998 magnetization augmentation part 2.0307056 magnetization Broyden mixing: rms(total) = 0.96943E-03 rms(broyden)= 0.96911E-03 rms(prec ) = 0.13605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8291 7.2878 3.6028 2.4474 2.4474 1.4209 0.9556 0.9556 1.0462 1.0462 0.9719 0.9719 0.8693 0.7920 0.7920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.31507482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21159280 PAW double counting = 5417.98808808 -5356.39685968 entropy T*S EENTRO = 0.02627626 eigenvalues EBANDS = -561.56776420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35398374 eV energy without entropy = -88.38026000 energy(sigma->0) = -88.36274250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1846310E-03 (-0.3741571E-05) number of electron 49.9999998 magnetization augmentation part 2.0307172 magnetization Broyden mixing: rms(total) = 0.51684E-03 rms(broyden)= 0.51599E-03 rms(prec ) = 0.70104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8256 7.4943 3.9633 2.6176 2.3090 1.6605 0.9907 0.9907 1.0473 1.0473 0.9337 0.9337 0.9081 0.9081 0.7897 0.7897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.30533093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21118924 PAW double counting = 5418.09569165 -5356.50447562 entropy T*S EENTRO = 0.02626555 eigenvalues EBANDS = -561.57726607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35416837 eV energy without entropy = -88.38043393 energy(sigma->0) = -88.36292356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6123074E-04 (-0.5292258E-06) number of electron 49.9999998 magnetization augmentation part 2.0306109 magnetization Broyden mixing: rms(total) = 0.22899E-03 rms(broyden)= 0.22879E-03 rms(prec ) = 0.33669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8933 7.6934 4.4396 2.6118 2.6118 2.0419 1.5008 0.9577 0.9577 0.9815 0.9815 1.0772 1.0772 0.7952 0.7952 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.31947584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21240883 PAW double counting = 5418.79294330 -5357.20202014 entropy T*S EENTRO = 0.02626753 eigenvalues EBANDS = -561.56411110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35422960 eV energy without entropy = -88.38049713 energy(sigma->0) = -88.36298545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.4606912E-04 (-0.6360305E-06) number of electron 49.9999998 magnetization augmentation part 2.0305544 magnetization Broyden mixing: rms(total) = 0.22394E-03 rms(broyden)= 0.22384E-03 rms(prec ) = 0.29011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8704 7.7678 4.7010 2.8457 2.3873 2.1185 1.4682 0.9742 0.9742 1.1078 1.1078 0.9612 0.9612 0.9754 0.9754 0.8790 0.7959 0.7959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.31941115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21261026 PAW double counting = 5418.91535581 -5357.32452644 entropy T*S EENTRO = 0.02626709 eigenvalues EBANDS = -561.56432907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35427567 eV energy without entropy = -88.38054277 energy(sigma->0) = -88.36303137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6728681E-05 (-0.1051729E-06) number of electron 49.9999998 magnetization augmentation part 2.0305544 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.06460662 -Hartree energ DENC = -3018.31522441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21239955 PAW double counting = 5418.77564300 -5357.18475159 entropy T*S EENTRO = 0.02626613 eigenvalues EBANDS = -561.56837290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35428240 eV energy without entropy = -88.38054853 energy(sigma->0) = -88.36303778 -------------------------------------------------------------------------------------------------------- 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 -79.5154 2 -79.6490 3 -79.5077 4 -79.9852 5 -93.0657 6 -93.2244 7 -92.9445 8 -93.8105 9 -39.5928 10 -39.5191 11 -39.5742 12 -39.4660 13 -39.6910 14 -39.5711 15 -39.4116 16 -39.8576 17 -40.0859 18 -42.6545 E-fermi : -5.6241 XC(G=0): -2.6097 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2457 2.00000 2 -23.8414 2.00000 3 -23.4608 2.00000 4 -23.1315 2.00000 5 -14.5294 2.00000 6 -13.4578 2.00000 7 -13.1000 2.00000 8 -11.5176 2.00000 9 -10.4636 2.00000 10 -9.9842 2.00000 11 -9.2785 2.00000 12 -9.2288 2.00000 13 -9.0144 2.00000 14 -8.7780 2.00000 15 -8.3877 2.00000 16 -8.1529 2.00000 17 -7.9048 2.00000 18 -7.3205 2.00000 19 -7.1286 2.00000 20 -7.0364 2.00000 21 -6.9324 2.00000 22 -6.2470 2.00010 23 -6.0552 2.00937 24 -5.7924 1.99981 25 -5.7809 1.97176 26 -1.2296 -0.00000 27 -0.0049 0.00000 28 0.5126 0.00000 29 0.5740 0.00000 30 0.6441 0.00000 31 1.0733 0.00000 32 1.2923 0.00000 33 1.5148 0.00000 34 1.6085 0.00000 35 1.6611 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2460 2.00000 2 -23.8420 2.00000 3 -23.4612 2.00000 4 -23.1320 2.00000 5 -14.5295 2.00000 6 -13.4581 2.00000 7 -13.1003 2.00000 8 -11.5182 2.00000 9 -10.4623 2.00000 10 -9.9854 2.00000 11 -9.2790 2.00000 12 -9.2300 2.00000 13 -9.0148 2.00000 14 -8.7775 2.00000 15 -8.3880 2.00000 16 -8.1533 2.00000 17 -7.9064 2.00000 18 -7.3213 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -48.91404 1282.46887 -184.49236 -91.41637 -96.17913 -694.02501 Hartree 717.49757 1679.58828 621.21653 -59.76909 -47.26721 -476.84169 E(xc) -203.72809 -202.67839 -203.85655 -0.16993 -0.34865 -0.67704 Local -1252.33238 -3511.61591 -1027.17150 147.82456 134.75929 1153.44985 n-local 13.31456 14.04175 17.78478 -0.28898 0.17036 1.27295 augment 7.87540 6.27847 7.60072 0.43710 0.30645 0.52357 Kinetic 754.73188 716.41696 759.54782 7.58021 6.91010 16.39057 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.0220642 -7.9669153 -1.8375099 4.1975056 -1.6487955 0.0931990 in kB -6.4440601 -12.7644110 -2.9440168 6.7251483 -2.6416627 0.1493214 external PRESSURE = -7.3841626 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.319E+02 0.212E+02 0.139E+02 0.509E-03 0.979E-03 -.118E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69457 2.25736 4.83451 0.121230 0.174283 -0.053151 5.38063 4.75315 3.98688 -0.276608 0.018379 0.253176 3.32429 3.76129 6.60580 0.199426 -1.072653 -0.363127 3.40714 6.23715 5.71873 0.447084 0.031623 -0.791941 3.32553 2.34572 5.73977 -0.050007 0.314434 0.116790 5.95322 3.22627 4.38371 -0.127175 0.095815 0.166444 2.82874 5.29149 6.89495 -0.214515 -1.186303 0.747945 5.05670 6.40392 4.20851 -0.154225 -0.296411 -0.039868 3.30797 1.13663 6.62827 0.004576 0.320331 0.017912 2.15903 2.32393 4.81117 -0.036533 0.030822 0.053336 6.64140 2.44221 3.27890 -0.357312 0.663480 0.064274 6.93420 3.29246 5.52709 -0.224039 0.266320 -0.176169 1.37367 5.20583 7.01906 -0.589716 0.385668 -0.227865 3.39144 5.58832 8.20730 0.292981 0.437166 0.413695 3.67557 7.72831 4.23887 1.095257 -0.673588 -0.602127 5.42904 6.84624 2.83819 -0.037964 0.161313 -0.012032 5.91290 6.79622 5.33476 0.146721 0.438335 0.035339 3.30483 7.08869 5.05411 -0.239182 -0.109014 0.397369 ----------------------------------------------------------------------------------- total drift: 0.000142 -0.009197 -0.024058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.3542824022 eV energy without entropy= -88.3805485291 energy(sigma->0) = -88.36303778 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.966 0.005 4.210 2 1.233 2.941 0.004 4.177 3 1.233 2.978 0.004 4.215 4 1.249 2.949 0.006 4.204 5 0.670 0.945 0.298 1.912 6 0.665 0.922 0.283 1.870 7 0.679 0.991 0.326 1.996 8 0.678 0.839 0.195 1.712 9 0.150 0.001 0.000 0.151 10 0.152 0.001 0.000 0.153 11 0.148 0.001 0.000 0.148 12 0.150 0.001 0.000 0.151 13 0.156 0.001 0.000 0.156 14 0.156 0.001 0.000 0.157 15 0.139 0.000 0.000 0.140 16 0.150 0.001 0.000 0.151 17 0.152 0.001 0.000 0.153 18 0.122 0.005 0.000 0.128 -------------------------------------------------- tot 9.12 15.54 1.12 25.78 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.149 User time (sec): 157.277 System time (sec): 0.872 Elapsed time (sec): 158.339 Maximum memory used (kb): 884952. Average memory used (kb): N/A Minor page faults: 191555 Major page faults: 0 Voluntary context switches: 3628