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 08:10:30 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 0.458 0.264 0.490- 6 1.64 5 1.64 2 0.532 0.492 0.366- 6 1.64 8 1.65 3 0.312 0.356 0.700- 5 1.64 7 1.65 4 0.259 0.609 0.606- 18 0.97 7 1.65 5 0.327 0.240 0.585- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.244 0.503 0.732- 13 1.48 14 1.49 4 1.65 3 1.65 8 0.561 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.344 0.110 0.654- 5 1.48 10 0.206 0.240 0.497- 5 1.49 11 0.642 0.268 0.318- 6 1.49 12 0.682 0.377 0.536- 6 1.49 13 0.098 0.487 0.748- 7 1.48 14 0.311 0.554 0.854- 7 1.49 15 0.436 0.720 0.311- 8 1.49 16 0.673 0.681 0.262- 8 1.49 17 0.600 0.708 0.491- 8 1.50 18 0.341 0.660 0.595- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.458332330 0.264433230 0.490107960 0.531651780 0.491798680 0.366231830 0.312133190 0.355812140 0.699777370 0.259150550 0.608795680 0.606246170 0.326848110 0.239884360 0.584664670 0.583705940 0.349077890 0.427910480 0.244194460 0.502879150 0.731748390 0.560864740 0.653855760 0.356817470 0.344456510 0.110059420 0.654457310 0.205852800 0.239656490 0.497391230 0.642071970 0.268270250 0.317782630 0.682351170 0.377434980 0.536009490 0.097585040 0.486888100 0.748072870 0.311453170 0.554159210 0.854174840 0.435916700 0.720293730 0.311089410 0.672896370 0.681175780 0.262140090 0.600098770 0.707781960 0.491443270 0.340522710 0.660261320 0.594992450 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) 0.45833233 0.26443323 0.49010796 0.53165178 0.49179868 0.36623183 0.31213319 0.35581214 0.69977737 0.25915055 0.60879568 0.60624617 0.32684811 0.23988436 0.58466467 0.58370594 0.34907789 0.42791048 0.24419446 0.50287915 0.73174839 0.56086474 0.65385576 0.35681747 0.34445651 0.11005942 0.65445731 0.20585280 0.23965649 0.49739123 0.64207197 0.26827025 0.31778263 0.68235117 0.37743498 0.53600949 0.09758504 0.48688810 0.74807287 0.31145317 0.55415921 0.85417484 0.43591670 0.72029373 0.31108941 0.67289637 0.68117578 0.26214009 0.60009877 0.70778196 0.49144327 0.34052271 0.66026132 0.59499245 position of ions in cartesian coordinates (Angst): 4.58332330 2.64433230 4.90107960 5.31651780 4.91798680 3.66231830 3.12133190 3.55812140 6.99777370 2.59150550 6.08795680 6.06246170 3.26848110 2.39884360 5.84664670 5.83705940 3.49077890 4.27910480 2.44194460 5.02879150 7.31748390 5.60864740 6.53855760 3.56817470 3.44456510 1.10059420 6.54457310 2.05852800 2.39656490 4.97391230 6.42071970 2.68270250 3.17782630 6.82351170 3.77434980 5.36009490 0.97585040 4.86888100 7.48072870 3.11453170 5.54159210 8.54174840 4.35916700 7.20293730 3.11089410 6.72896370 6.81175780 2.62140090 6.00098770 7.07781960 4.91443270 3.40522710 6.60261320 5.94992450 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3663242E+03 (-0.1429794E+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 = 838.51233008 -Hartree energ DENC = -2632.85105797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82138213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00363136 eigenvalues EBANDS = -271.87959526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.32424562 eV energy without entropy = 366.32787697 energy(sigma->0) = 366.32545607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3660432E+03 (-0.3554109E+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 = 838.51233008 -Hartree energ DENC = -2632.85105797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82138213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00371115 eigenvalues EBANDS = -637.93017733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.28100606 eV energy without entropy = 0.27729491 energy(sigma->0) = 0.27976901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.9591115E+02 (-0.9558218E+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 = 838.51233008 -Hartree energ DENC = -2632.85105797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82138213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02232720 eigenvalues EBANDS = -733.85994407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63014464 eV energy without entropy = -95.65247184 energy(sigma->0) = -95.63758704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4620324E+01 (-0.4610017E+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 = 838.51233008 -Hartree energ DENC = -2632.85105797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82138213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02769994 eigenvalues EBANDS = -738.48564085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25046868 eV energy without entropy = -100.27816862 energy(sigma->0) = -100.25970200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9232408E-01 (-0.9229488E-01) number of electron 50.0000035 magnetization augmentation part 2.6722175 magnetization Broyden mixing: rms(total) = 0.22235E+01 rms(broyden)= 0.22226E+01 rms(prec ) = 0.27352E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2632.85105797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82138213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02740498 eigenvalues EBANDS = -738.57766997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34279276 eV energy without entropy = -100.37019774 energy(sigma->0) = -100.35192775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8665606E+01 (-0.3098662E+01) number of electron 50.0000030 magnetization augmentation part 2.1093364 magnetization Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01 rms(prec ) = 0.13056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 1.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2736.08994657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60488902 PAW double counting = 3107.12819880 -3045.54580371 entropy T*S EENTRO = 0.02306422 eigenvalues EBANDS = -631.94506932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67718628 eV energy without entropy = -91.70025050 energy(sigma->0) = -91.68487435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8226466E+00 (-0.1808743E+00) number of electron 50.0000029 magnetization augmentation part 2.0218979 magnetization Broyden mixing: rms(total) = 0.48465E+00 rms(broyden)= 0.48458E+00 rms(prec ) = 0.59072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 1.1405 1.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2762.31184894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70256552 PAW double counting = 4740.63377999 -4679.16170858 entropy T*S EENTRO = 0.02148835 eigenvalues EBANDS = -606.88629730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85453969 eV energy without entropy = -90.87602804 energy(sigma->0) = -90.86170247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3805751E+00 (-0.5545220E-01) number of electron 50.0000029 magnetization augmentation part 2.0450276 magnetization Broyden mixing: rms(total) = 0.16943E+00 rms(broyden)= 0.16942E+00 rms(prec ) = 0.22953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2010 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2777.14491303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93835384 PAW double counting = 5451.89504150 -5390.42397329 entropy T*S EENTRO = 0.02111561 eigenvalues EBANDS = -592.90707051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47396459 eV energy without entropy = -90.49508020 energy(sigma->0) = -90.48100313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8468388E-01 (-0.1348022E-01) number of electron 50.0000029 magnetization augmentation part 2.0484712 magnetization Broyden mixing: rms(total) = 0.42703E-01 rms(broyden)= 0.42680E-01 rms(prec ) = 0.84102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 2.4074 1.1056 1.1056 1.5428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2793.07516925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97505009 PAW double counting = 5763.92724453 -5702.51149356 entropy T*S EENTRO = 0.02083179 eigenvalues EBANDS = -577.87322558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38928071 eV energy without entropy = -90.41011250 energy(sigma->0) = -90.39622464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4495649E-02 (-0.4855190E-02) number of electron 50.0000029 magnetization augmentation part 2.0377175 magnetization Broyden mixing: rms(total) = 0.32764E-01 rms(broyden)= 0.32749E-01 rms(prec ) = 0.54183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.2535 2.2535 0.9180 1.1224 1.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2801.87748774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35353826 PAW double counting = 5804.21881025 -5742.81807358 entropy T*S EENTRO = 0.02049864 eigenvalues EBANDS = -569.42955216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38478506 eV energy without entropy = -90.40528370 energy(sigma->0) = -90.39161794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3744119E-02 (-0.7663497E-03) number of electron 50.0000029 magnetization augmentation part 2.0408384 magnetization Broyden mixing: rms(total) = 0.11821E-01 rms(broyden)= 0.11819E-01 rms(prec ) = 0.30842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 2.6563 2.0550 1.0735 1.0735 1.2030 1.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2802.31727737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27633133 PAW double counting = 5747.20758318 -5685.77225609 entropy T*S EENTRO = 0.02030364 eigenvalues EBANDS = -568.95069514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38852918 eV energy without entropy = -90.40883282 energy(sigma->0) = -90.39529706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3080077E-02 (-0.6649786E-03) number of electron 50.0000029 magnetization augmentation part 2.0446552 magnetization Broyden mixing: rms(total) = 0.13544E-01 rms(broyden)= 0.13536E-01 rms(prec ) = 0.23750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 2.6374 2.6374 0.9772 1.1451 1.1451 1.0314 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2804.74051309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34997303 PAW double counting = 5747.65362188 -5686.20665162 entropy T*S EENTRO = 0.01997935 eigenvalues EBANDS = -566.61550007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39160925 eV energy without entropy = -90.41158860 energy(sigma->0) = -90.39826904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2567594E-02 (-0.1955138E-03) number of electron 50.0000029 magnetization augmentation part 2.0424646 magnetization Broyden mixing: rms(total) = 0.80576E-02 rms(broyden)= 0.80553E-02 rms(prec ) = 0.14926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 3.3239 2.5294 2.0198 0.9317 1.0807 1.0807 1.0598 1.0598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2805.77607749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34892381 PAW double counting = 5732.62369920 -5671.17505975 entropy T*S EENTRO = 0.01996986 eigenvalues EBANDS = -565.58311376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39417685 eV energy without entropy = -90.41414671 energy(sigma->0) = -90.40083347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3062549E-02 (-0.1296368E-03) number of electron 50.0000029 magnetization augmentation part 2.0411872 magnetization Broyden mixing: rms(total) = 0.70166E-02 rms(broyden)= 0.70143E-02 rms(prec ) = 0.10238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6951 4.2458 2.4327 2.4327 1.1602 1.1602 1.0693 0.8973 0.9290 0.9290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.24428769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38981268 PAW double counting = 5743.65820245 -5682.20957802 entropy T*S EENTRO = 0.01983656 eigenvalues EBANDS = -564.15870666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39723940 eV energy without entropy = -90.41707596 energy(sigma->0) = -90.40385158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1772460E-02 (-0.3023476E-04) number of electron 50.0000029 magnetization augmentation part 2.0404635 magnetization Broyden mixing: rms(total) = 0.52842E-02 rms(broyden)= 0.52835E-02 rms(prec ) = 0.75354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7858 5.1744 2.6590 2.4027 1.4872 1.0566 1.0566 1.0848 1.0848 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.72923720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40138111 PAW double counting = 5745.46603086 -5684.01935556 entropy T*S EENTRO = 0.01975206 eigenvalues EBANDS = -563.68506440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39901186 eV energy without entropy = -90.41876392 energy(sigma->0) = -90.40559588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1451672E-02 (-0.1008838E-03) number of electron 50.0000029 magnetization augmentation part 2.0427361 magnetization Broyden mixing: rms(total) = 0.38636E-02 rms(broyden)= 0.38580E-02 rms(prec ) = 0.52701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8363 5.9341 2.8085 2.5457 1.7854 1.0233 1.0233 1.1305 1.1305 0.9655 0.9655 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.60458114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38255356 PAW double counting = 5738.51451572 -5677.06329387 entropy T*S EENTRO = 0.01972880 eigenvalues EBANDS = -563.79686788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40046353 eV energy without entropy = -90.42019233 energy(sigma->0) = -90.40703979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.5902219E-03 (-0.1224400E-04) number of electron 50.0000029 magnetization augmentation part 2.0425155 magnetization Broyden mixing: rms(total) = 0.27759E-02 rms(broyden)= 0.27757E-02 rms(prec ) = 0.34886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8221 6.1672 2.9030 2.3754 2.1099 1.0559 1.0559 1.1741 1.1741 0.9999 0.9999 0.9251 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.66821270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38314161 PAW double counting = 5740.62643488 -5679.17647730 entropy T*S EENTRO = 0.01975858 eigenvalues EBANDS = -563.73318010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40105375 eV energy without entropy = -90.42081233 energy(sigma->0) = -90.40763994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3180911E-03 (-0.1135540E-04) number of electron 50.0000029 magnetization augmentation part 2.0422188 magnetization Broyden mixing: rms(total) = 0.80464E-03 rms(broyden)= 0.80220E-03 rms(prec ) = 0.11802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9472 7.1296 3.5385 2.4986 2.2928 1.5735 1.0696 1.0696 1.1707 1.1707 1.0027 1.0027 0.8970 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.63341307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38029104 PAW double counting = 5741.91411704 -5680.46400016 entropy T*S EENTRO = 0.01974805 eigenvalues EBANDS = -563.76559600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40137184 eV energy without entropy = -90.42111989 energy(sigma->0) = -90.40795452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.1703801E-03 (-0.2772654E-05) number of electron 50.0000029 magnetization augmentation part 2.0419224 magnetization Broyden mixing: rms(total) = 0.57655E-03 rms(broyden)= 0.57588E-03 rms(prec ) = 0.76340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9231 7.2637 3.9237 2.6342 2.2343 1.7036 1.0655 1.0655 1.1103 1.1103 1.0864 1.0864 0.9487 0.8453 0.8453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.66762856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38265905 PAW double counting = 5744.10751744 -5682.65801042 entropy T*S EENTRO = 0.01973508 eigenvalues EBANDS = -563.73329610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40154222 eV energy without entropy = -90.42127731 energy(sigma->0) = -90.40812058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3529881E-04 (-0.3817385E-06) number of electron 50.0000029 magnetization augmentation part 2.0418885 magnetization Broyden mixing: rms(total) = 0.56931E-03 rms(broyden)= 0.56926E-03 rms(prec ) = 0.71879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9741 7.4677 4.2093 2.5051 2.5051 1.7795 1.7795 1.0788 1.0788 1.2035 1.2035 1.0683 1.0683 0.9392 0.8624 0.8624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.66072253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38236238 PAW double counting = 5743.80519120 -5682.35559223 entropy T*S EENTRO = 0.01974705 eigenvalues EBANDS = -563.74004466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40157752 eV energy without entropy = -90.42132457 energy(sigma->0) = -90.40815987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4761158E-04 (-0.1054011E-05) number of electron 50.0000029 magnetization augmentation part 2.0419570 magnetization Broyden mixing: rms(total) = 0.33499E-03 rms(broyden)= 0.33477E-03 rms(prec ) = 0.43055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9602 7.6147 4.5043 2.8334 2.8334 2.0265 1.6390 1.0704 1.0704 1.0749 1.0749 1.0814 1.0814 0.9076 0.8729 0.8391 0.8391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.63548559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38130192 PAW double counting = 5742.25140446 -5680.80153603 entropy T*S EENTRO = 0.01975800 eigenvalues EBANDS = -563.76454916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40162513 eV energy without entropy = -90.42138313 energy(sigma->0) = -90.40821113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4399847E-05 (-0.3753914E-06) number of electron 50.0000029 magnetization augmentation part 2.0419570 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.51233008 -Hartree energ DENC = -2807.63764581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38149729 PAW double counting = 5742.35222022 -5680.90234009 entropy T*S EENTRO = 0.01974710 eigenvalues EBANDS = -563.76258952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40162953 eV energy without entropy = -90.42137663 energy(sigma->0) = -90.40821190 -------------------------------------------------------------------------------------------------------- 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 -79.7129 2 -79.7127 3 -79.6119 4 -79.6644 5 -93.0846 6 -93.1231 7 -92.9542 8 -92.8697 9 -39.6487 10 -39.5984 11 -39.6543 12 -39.6480 13 -39.5664 14 -39.6201 15 -39.8583 16 -39.8050 17 -39.8344 18 -44.0148 E-fermi : -5.8039 XC(G=0): -2.6745 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2197 2.00000 2 -24.0301 2.00000 3 -23.6802 2.00000 4 -23.3476 2.00000 5 -14.1161 2.00000 6 -13.3650 2.00000 7 -12.6691 2.00000 8 -11.6414 2.00000 9 -10.5663 2.00000 10 -9.7177 2.00000 11 -9.4688 2.00000 12 -9.2685 2.00000 13 -9.0219 2.00000 14 -8.6415 2.00000 15 -8.4472 2.00000 16 -8.2095 2.00000 17 -7.9489 2.00000 18 -7.6609 2.00000 19 -7.1665 2.00000 20 -6.8300 2.00000 21 -6.7441 2.00000 22 -6.5561 2.00000 23 -6.4341 2.00008 24 -6.1582 2.03109 25 -5.9581 1.96456 26 -0.1204 0.00000 27 0.0844 0.00000 28 0.5229 0.00000 29 0.6006 0.00000 30 0.7165 0.00000 31 1.1060 0.00000 32 1.4039 0.00000 33 1.4752 0.00000 34 1.5464 0.00000 35 1.7106 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0306 2.00000 3 -23.6808 2.00000 4 -23.3480 2.00000 5 -14.1163 2.00000 6 -13.3653 2.00000 7 -12.6696 2.00000 8 -11.6418 2.00000 9 -10.5659 2.00000 10 -9.7175 2.00000 11 -9.4714 2.00000 12 -9.2688 2.00000 13 -9.0215 2.00000 14 -8.6420 2.00000 15 -8.4475 2.00000 16 -8.2088 2.00000 17 -7.9497 2.00000 18 -7.6618 2.00000 19 -7.1690 2.00000 20 -6.8315 2.00000 21 -6.7447 2.00000 22 -6.5568 2.00000 23 -6.4370 2.00007 24 -6.1515 2.03383 25 -5.9646 1.98199 26 -0.0820 0.00000 27 0.1560 0.00000 28 0.5492 0.00000 29 0.6320 0.00000 30 0.7654 0.00000 31 0.8763 0.00000 32 1.2508 0.00000 33 1.4253 0.00000 34 1.6244 0.00000 35 1.7131 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2201 2.00000 2 -24.0306 2.00000 3 -23.6808 2.00000 4 -23.3480 2.00000 5 -14.1160 2.00000 6 -13.3652 2.00000 7 -12.6705 2.00000 8 -11.6420 2.00000 9 -10.5640 2.00000 10 -9.7192 2.00000 11 -9.4694 2.00000 12 -9.2701 2.00000 13 -9.0219 2.00000 14 -8.6410 2.00000 15 -8.4479 2.00000 16 -8.2117 2.00000 17 -7.9523 2.00000 18 -7.6597 2.00000 19 -7.1667 2.00000 20 -6.8311 2.00000 21 -6.7466 2.00000 22 -6.5591 2.00000 23 -6.4321 2.00008 24 -6.1594 2.03062 25 -5.9545 1.95408 26 -0.1051 0.00000 27 0.1683 0.00000 28 0.5186 0.00000 29 0.6126 0.00000 30 0.8325 0.00000 31 1.0098 0.00000 32 1.0616 0.00000 33 1.4128 0.00000 34 1.5636 0.00000 35 1.6889 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0306 2.00000 3 -23.6808 2.00000 4 -23.3480 2.00000 5 -14.1164 2.00000 6 -13.3651 2.00000 7 -12.6697 2.00000 8 -11.6421 2.00000 9 -10.5662 2.00000 10 -9.7184 2.00000 11 -9.4694 2.00000 12 -9.2701 2.00000 13 -9.0211 2.00000 14 -8.6413 2.00000 15 -8.4478 2.00000 16 -8.2106 2.00000 17 -7.9500 2.00000 18 -7.6612 2.00000 19 -7.1684 2.00000 20 -6.8289 2.00000 21 -6.7446 2.00000 22 -6.5567 2.00000 23 -6.4357 2.00007 24 -6.1594 2.03063 25 -5.9587 1.96611 26 -0.0869 0.00000 27 0.1531 0.00000 28 0.5223 0.00000 29 0.5886 0.00000 30 0.7589 0.00000 31 0.9963 0.00000 32 1.1872 0.00000 33 1.4434 0.00000 34 1.5373 0.00000 35 1.6582 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0306 2.00000 3 -23.6807 2.00000 4 -23.3480 2.00000 5 -14.1160 2.00000 6 -13.3652 2.00000 7 -12.6706 2.00000 8 -11.6419 2.00000 9 -10.5634 2.00000 10 -9.7185 2.00000 11 -9.4716 2.00000 12 -9.2698 2.00000 13 -9.0210 2.00000 14 -8.6410 2.00000 15 -8.4478 2.00000 16 -8.2108 2.00000 17 -7.9524 2.00000 18 -7.6598 2.00000 19 -7.1685 2.00000 20 -6.8316 2.00000 21 -6.7462 2.00000 22 -6.5587 2.00000 23 -6.4340 2.00008 24 -6.1520 2.03363 25 -5.9603 1.97062 26 -0.0675 0.00000 27 0.2058 0.00000 28 0.5508 0.00000 29 0.6973 0.00000 30 0.8236 0.00000 31 0.9438 0.00000 32 1.1550 0.00000 33 1.2948 0.00000 34 1.4875 0.00000 35 1.5955 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0305 2.00000 3 -23.6808 2.00000 4 -23.3480 2.00000 5 -14.1161 2.00000 6 -13.3649 2.00000 7 -12.6707 2.00000 8 -11.6422 2.00000 9 -10.5635 2.00000 10 -9.7195 2.00000 11 -9.4695 2.00000 12 -9.2712 2.00000 13 -9.0204 2.00000 14 -8.6401 2.00000 15 -8.4481 2.00000 16 -8.2123 2.00000 17 -7.9528 2.00000 18 -7.6594 2.00000 19 -7.1678 2.00000 20 -6.8290 2.00000 21 -6.7464 2.00000 22 -6.5589 2.00000 23 -6.4330 2.00008 24 -6.1600 2.03037 25 -5.9542 1.95319 26 -0.0855 0.00000 27 0.2089 0.00000 28 0.5611 0.00000 29 0.6410 0.00000 30 0.8160 0.00000 31 1.0139 0.00000 32 1.1188 0.00000 33 1.2234 0.00000 34 1.5200 0.00000 35 1.6516 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0305 2.00000 3 -23.6807 2.00000 4 -23.3481 2.00000 5 -14.1164 2.00000 6 -13.3651 2.00000 7 -12.6697 2.00000 8 -11.6419 2.00000 9 -10.5656 2.00000 10 -9.7177 2.00000 11 -9.4715 2.00000 12 -9.2698 2.00000 13 -9.0202 2.00000 14 -8.6410 2.00000 15 -8.4478 2.00000 16 -8.2096 2.00000 17 -7.9501 2.00000 18 -7.6613 2.00000 19 -7.1702 2.00000 20 -6.8296 2.00000 21 -6.7445 2.00000 22 -6.5567 2.00000 23 -6.4378 2.00007 24 -6.1516 2.03380 25 -5.9646 1.98198 26 -0.0615 0.00000 27 0.2050 0.00000 28 0.5846 0.00000 29 0.6508 0.00000 30 0.7763 0.00000 31 0.9896 0.00000 32 1.2209 0.00000 33 1.3105 0.00000 34 1.4369 0.00000 35 1.5920 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2197 2.00000 2 -24.0303 2.00000 3 -23.6804 2.00000 4 -23.3476 2.00000 5 -14.1159 2.00000 6 -13.3647 2.00000 7 -12.6705 2.00000 8 -11.6417 2.00000 9 -10.5628 2.00000 10 -9.7184 2.00000 11 -9.4714 2.00000 12 -9.2705 2.00000 13 -9.0194 2.00000 14 -8.6395 2.00000 15 -8.4476 2.00000 16 -8.2110 2.00000 17 -7.9526 2.00000 18 -7.6589 2.00000 19 -7.1691 2.00000 20 -6.8292 2.00000 21 -6.7456 2.00000 22 -6.5582 2.00000 23 -6.4346 2.00008 24 -6.1516 2.03381 25 -5.9597 1.96905 26 -0.0422 0.00000 27 0.2413 0.00000 28 0.5268 0.00000 29 0.6961 0.00000 30 0.9162 0.00000 31 1.0712 0.00000 32 1.1232 0.00000 33 1.3045 0.00000 34 1.3688 0.00000 35 1.5474 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 13.686 -16.770 -0.030 -0.016 0.002 0.037 0.020 -0.003 -16.770 20.578 0.038 0.020 -0.003 -0.048 -0.025 0.004 -0.030 0.038 -10.251 0.026 -0.047 12.663 -0.035 0.063 -0.016 0.020 0.026 -10.266 0.070 -0.035 12.683 -0.093 0.002 -0.003 -0.047 0.070 -10.337 0.063 -0.093 12.777 0.037 -0.048 12.663 -0.035 0.063 -15.562 0.047 -0.085 0.020 -0.025 -0.035 12.683 -0.093 0.047 -15.589 0.125 -0.003 0.004 0.063 -0.093 12.777 -0.085 0.125 -15.715 total augmentation occupancy for first ion, spin component: 1 3.027 0.582 0.103 0.054 -0.009 0.041 0.022 -0.003 0.582 0.140 0.096 0.050 -0.008 0.018 0.010 -0.001 0.103 0.096 2.278 -0.052 0.096 0.282 -0.035 0.065 0.054 0.050 -0.052 2.317 -0.141 -0.035 0.304 -0.096 -0.009 -0.008 0.096 -0.141 2.449 0.065 -0.096 0.398 0.041 0.018 0.282 -0.035 0.065 0.039 -0.010 0.018 0.022 0.010 -0.035 0.304 -0.096 -0.010 0.046 -0.027 -0.003 -0.001 0.065 -0.096 0.398 0.018 -0.027 0.073 ------------------------ 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 -6.65735 845.90199 -0.73438 10.56657 -168.36329 -604.07763 Hartree 737.00869 1297.03347 773.61024 -26.72466 -97.12979 -427.70208 E(xc) -204.18631 -203.57495 -204.36746 0.18774 -0.18658 -0.33619 Local -1307.38674 -2699.75022 -1364.88563 28.51100 256.71578 1016.54118 n-local 16.90090 16.65463 16.21147 0.22748 -0.28114 -0.30359 augment 7.05571 6.63158 8.04662 -0.73326 0.42474 0.60054 Kinetic 746.65524 726.83383 761.70387 -12.14841 8.65699 15.16091 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0768136 -2.7366138 -2.8822182 -0.1135534 -0.1632978 -0.1168553 in kB -4.9296010 -4.3845406 -4.6178247 -0.1819327 -0.2616320 -0.1872229 external PRESSURE = -4.6439888 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 ----------------------------------------------------------------------------------------------- -.368E+02 0.155E+03 0.532E+02 0.378E+02 -.167E+03 -.596E+02 -.967E+00 0.122E+02 0.639E+01 -.442E-04 -.526E-03 0.586E-03 -.125E+02 -.428E+02 0.124E+03 -.355E+01 0.389E+02 -.135E+03 0.161E+02 0.406E+01 0.105E+02 0.521E-03 0.480E-03 -.220E-03 0.170E+02 0.715E+02 -.163E+03 -.690E+01 -.768E+02 0.179E+03 -.101E+02 0.545E+01 -.166E+02 0.788E-04 -.667E-03 0.867E-03 0.107E+03 -.148E+03 0.516E+02 -.139E+03 0.148E+03 -.716E+02 0.319E+02 0.342E+00 0.199E+02 -.573E-03 0.877E-03 -.111E-03 0.921E+02 0.146E+03 0.359E+00 -.948E+02 -.148E+03 -.444E+00 0.269E+01 0.251E+01 0.144E-01 -.120E-02 -.968E-04 0.160E-02 -.155E+03 0.642E+02 0.309E+02 0.159E+03 -.649E+02 -.308E+02 -.389E+01 0.607E+00 -.149E-01 0.146E-02 -.105E-03 -.532E-04 0.851E+02 -.473E+02 -.141E+03 -.869E+02 0.491E+02 0.143E+03 0.170E+01 -.198E+01 -.216E+01 0.179E-03 -.132E-03 -.403E-03 -.473E+02 -.141E+03 0.450E+02 0.479E+02 0.144E+03 -.452E+02 -.521E+00 -.315E+01 0.260E+00 0.109E-03 0.968E-03 -.528E-04 0.254E+01 0.457E+02 -.219E+02 -.215E+01 -.485E+02 0.234E+02 -.375E+00 0.279E+01 -.151E+01 -.859E-04 -.112E-03 0.129E-03 0.439E+02 0.172E+02 0.262E+02 -.464E+02 -.172E+02 -.280E+02 0.255E+01 0.579E-02 0.185E+01 -.128E-03 -.683E-04 0.103E-03 -.293E+02 0.288E+02 0.351E+02 0.305E+02 -.305E+02 -.374E+02 -.125E+01 0.174E+01 0.238E+01 0.128E-03 -.130E-03 -.684E-04 -.438E+02 0.158E+00 -.274E+02 0.459E+02 0.402E+00 0.297E+02 -.208E+01 -.588E+00 -.228E+01 0.168E-03 -.351E-04 0.109E-03 0.486E+02 -.326E+00 -.183E+02 -.518E+02 -.338E-01 0.186E+02 0.317E+01 0.327E+00 -.343E+00 -.698E-04 -.160E-04 0.115E-04 -.959E+01 -.195E+02 -.447E+02 0.110E+02 0.206E+02 0.473E+02 -.142E+01 -.108E+01 -.261E+01 0.252E-04 0.378E-04 0.532E-04 0.236E+02 -.292E+02 0.216E+02 -.262E+02 0.307E+02 -.226E+02 0.266E+01 -.140E+01 0.982E+00 -.975E-05 0.127E-03 -.690E-05 -.311E+02 -.186E+02 0.274E+02 0.334E+02 0.192E+02 -.294E+02 -.234E+01 -.573E+00 0.197E+01 0.209E-04 0.993E-04 -.404E-04 -.205E+02 -.281E+02 -.250E+02 0.212E+02 0.292E+02 0.276E+02 -.842E+00 -.110E+01 -.268E+01 -.464E-05 0.130E-03 0.688E-04 -.641E+02 -.678E+02 0.790E+01 0.711E+02 0.724E+02 -.902E+01 -.687E+01 -.455E+01 0.116E+01 -.479E-03 -.159E-03 0.100E-03 ----------------------------------------------------------------------------------------------- -.301E+02 -.156E+02 -.173E+02 -.142E-13 -.426E-13 0.764E-13 0.301E+02 0.156E+02 0.173E+02 0.934E-04 0.672E-03 0.267E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.58332 2.64433 4.90108 0.022271 -0.005711 -0.024435 5.31652 4.91799 3.66232 -0.010951 0.106012 -0.039031 3.12133 3.55812 6.99777 0.006145 0.140264 0.032781 2.59151 6.08796 6.06246 -0.002868 0.117321 -0.105839 3.26848 2.39884 5.84665 -0.056880 -0.019767 -0.069091 5.83706 3.49078 4.27910 0.006371 -0.068927 0.046110 2.44194 5.02879 7.31748 -0.031074 -0.092068 0.050563 5.60865 6.53856 3.56817 0.093039 -0.042572 0.049143 3.44457 1.10059 6.54457 0.018183 -0.035073 0.006283 2.05853 2.39656 4.97391 0.028384 -0.008505 0.006608 6.42072 2.68270 3.17783 0.002259 -0.013191 0.016258 6.82351 3.77435 5.36009 0.028147 -0.028101 0.016674 0.97585 4.86888 7.48073 -0.016058 -0.033357 0.032016 3.11453 5.54159 8.54175 0.010785 -0.003389 0.014654 4.35917 7.20294 3.11089 -0.018987 0.033191 -0.016161 6.72896 6.81176 2.62140 -0.036817 0.011512 -0.025702 6.00099 7.07782 4.91443 -0.080316 -0.039959 -0.033652 3.40523 6.60261 5.94992 0.038369 -0.017680 0.042820 ----------------------------------------------------------------------------------- total drift: 0.007047 0.001848 -0.007146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4016295323 eV energy without entropy= -90.4213766318 energy(sigma->0) = -90.40821190 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.984 0.004 4.221 2 1.235 2.973 0.005 4.213 3 1.238 2.970 0.005 4.213 4 1.244 2.949 0.010 4.203 5 0.671 0.958 0.310 1.939 6 0.670 0.960 0.312 1.942 7 0.675 0.962 0.300 1.938 8 0.687 0.979 0.203 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.309 User time (sec): 158.461 System time (sec): 0.848 Elapsed time (sec): 159.539 Maximum memory used (kb): 887180. Average memory used (kb): N/A Minor page faults: 175569 Major page faults: 0 Voluntary context switches: 2476