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 04:19:35 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 0.466 0.249 0.488- 6 1.64 5 1.64 2 0.539 0.498 0.412- 6 1.64 8 1.65 3 0.299 0.352 0.677- 5 1.64 7 1.65 4 0.295 0.592 0.569- 18 0.96 7 1.65 5 0.326 0.230 0.572- 9 1.48 10 1.50 3 1.64 1 1.64 6 0.590 0.346 0.443- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.257 0.509 0.706- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.557 0.661 0.398- 15 1.47 17 1.48 16 1.48 2 1.65 9 0.338 0.106 0.652- 5 1.48 10 0.215 0.219 0.472- 5 1.50 11 0.648 0.291 0.317- 6 1.49 12 0.692 0.344 0.553- 6 1.50 13 0.111 0.518 0.738- 7 1.49 14 0.342 0.555 0.820- 7 1.49 15 0.430 0.733 0.418- 8 1.47 16 0.608 0.691 0.262- 8 1.48 17 0.651 0.711 0.501- 8 1.48 18 0.247 0.667 0.533- 4 0.96 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) 0.465977050 0.249177870 0.487760790 0.539243380 0.498202550 0.412295920 0.298760950 0.352373360 0.677175250 0.294932910 0.591549150 0.569021310 0.325992680 0.230438270 0.571533230 0.590305690 0.345605580 0.442731710 0.256658150 0.509113930 0.706495130 0.556553980 0.661395350 0.398365850 0.338491580 0.106101940 0.651750730 0.215168040 0.219466650 0.471726470 0.648460870 0.290670170 0.317200160 0.691795690 0.344237590 0.552981360 0.111019260 0.518206820 0.738060740 0.341993590 0.554615020 0.819792140 0.429714320 0.732570190 0.417564970 0.607502270 0.691236370 0.262332940 0.650618950 0.710605990 0.501292130 0.246896690 0.666951080 0.532977230 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) 0.46597705 0.24917787 0.48776079 0.53924338 0.49820255 0.41229592 0.29876095 0.35237336 0.67717525 0.29493291 0.59154915 0.56902131 0.32599268 0.23043827 0.57153323 0.59030569 0.34560558 0.44273171 0.25665815 0.50911393 0.70649513 0.55655398 0.66139535 0.39836585 0.33849158 0.10610194 0.65175073 0.21516804 0.21946665 0.47172647 0.64846087 0.29067017 0.31720016 0.69179569 0.34423759 0.55298136 0.11101926 0.51820682 0.73806074 0.34199359 0.55461502 0.81979214 0.42971432 0.73257019 0.41756497 0.60750227 0.69123637 0.26233294 0.65061895 0.71060599 0.50129213 0.24689669 0.66695108 0.53297723 position of ions in cartesian coordinates (Angst): 4.65977050 2.49177870 4.87760790 5.39243380 4.98202550 4.12295920 2.98760950 3.52373360 6.77175250 2.94932910 5.91549150 5.69021310 3.25992680 2.30438270 5.71533230 5.90305690 3.45605580 4.42731710 2.56658150 5.09113930 7.06495130 5.56553980 6.61395350 3.98365850 3.38491580 1.06101940 6.51750730 2.15168040 2.19466650 4.71726470 6.48460870 2.90670170 3.17200160 6.91795690 3.44237590 5.52981360 1.11019260 5.18206820 7.38060740 3.41993590 5.54615020 8.19792140 4.29714320 7.32570190 4.17564970 6.07502270 6.91236370 2.62332940 6.50618950 7.10605990 5.01292130 2.46896690 6.66951080 5.32977230 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1345 Maximum index for augmentation-charges 4065 (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 : 640 total energy-change (2. order) : 0.3637721E+03 (-0.1435716E+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 = 951.05589093 -Hartree energ DENC = -2744.20580469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94733405 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00129739 eigenvalues EBANDS = -275.75147141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.77206426 eV energy without entropy = 363.77076687 energy(sigma->0) = 363.77163180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630990E+03 (-0.3501706E+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 = 951.05589093 -Hartree energ DENC = -2744.20580469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94733405 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00441650 eigenvalues EBANDS = -638.85355603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.67309875 eV energy without entropy = 0.66868225 energy(sigma->0) = 0.67162658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9670772E+02 (-0.9640492E+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 = 951.05589093 -Hartree energ DENC = -2744.20580469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94733405 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02016364 eigenvalues EBANDS = -735.57702243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03462051 eV energy without entropy = -96.05478415 energy(sigma->0) = -96.04134172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4211197E+01 (-0.4201741E+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 = 951.05589093 -Hartree energ DENC = -2744.20580469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94733405 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02515174 eigenvalues EBANDS = -739.79320709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24581707 eV energy without entropy = -100.27096881 energy(sigma->0) = -100.25420099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7986632E-01 (-0.7983097E-01) number of electron 50.0000103 magnetization augmentation part 2.6857963 magnetization Broyden mixing: rms(total) = 0.22338E+01 rms(broyden)= 0.22327E+01 rms(prec ) = 0.27482E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2744.20580469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94733405 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02483963 eigenvalues EBANDS = -739.87276130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32568339 eV energy without entropy = -100.35052302 energy(sigma->0) = -100.33396327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) : 0.8713863E+01 (-0.3099927E+01) number of electron 50.0000088 magnetization augmentation part 2.1228017 magnetization Broyden mixing: rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01 rms(prec ) = 0.13020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 1.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2848.49528364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69515826 PAW double counting = 3114.23497882 -3052.67555179 entropy T*S EENTRO = 0.02735480 eigenvalues EBANDS = -632.08951884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.61182026 eV energy without entropy = -91.63917506 energy(sigma->0) = -91.62093852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8669754E+00 (-0.1786641E+00) number of electron 50.0000087 magnetization augmentation part 2.0371530 magnetization Broyden mixing: rms(total) = 0.48425E+00 rms(broyden)= 0.48418E+00 rms(prec ) = 0.59445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.1342 1.4179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2875.76224096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.81563972 PAW double counting = 4741.35790266 -4679.92605898 entropy T*S EENTRO = 0.02608430 eigenvalues EBANDS = -605.94721369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74484483 eV energy without entropy = -90.77092913 energy(sigma->0) = -90.75353959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4116545E+00 (-0.5742303E-01) number of electron 50.0000086 magnetization augmentation part 2.0588454 magnetization Broyden mixing: rms(total) = 0.16187E+00 rms(broyden)= 0.16186E+00 rms(prec ) = 0.22832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 2.1746 1.1049 1.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2891.96749957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.10534481 PAW double counting = 5485.97151712 -5424.55275062 entropy T*S EENTRO = 0.02634856 eigenvalues EBANDS = -590.60719274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33319031 eV energy without entropy = -90.35953887 energy(sigma->0) = -90.34197317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9484620E-01 (-0.1325595E-01) number of electron 50.0000086 magnetization augmentation part 2.0625042 magnetization Broyden mixing: rms(total) = 0.44002E-01 rms(broyden)= 0.43979E-01 rms(prec ) = 0.92442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 2.3646 1.1150 1.1150 1.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2908.24517505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10867430 PAW double counting = 5774.22637182 -5712.86167117 entropy T*S EENTRO = 0.02649021 eigenvalues EBANDS = -575.18407634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23834411 eV energy without entropy = -90.26483432 energy(sigma->0) = -90.24717418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9105351E-02 (-0.4946877E-02) number of electron 50.0000085 magnetization augmentation part 2.0515289 magnetization Broyden mixing: rms(total) = 0.34560E-01 rms(broyden)= 0.34544E-01 rms(prec ) = 0.60828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 2.2563 2.2563 0.9469 1.1574 1.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2917.28200201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48461407 PAW double counting = 5814.55586959 -5753.20645097 entropy T*S EENTRO = 0.02647724 eigenvalues EBANDS = -566.49878880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22923876 eV energy without entropy = -90.25571599 energy(sigma->0) = -90.23806450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.5228246E-02 (-0.1137665E-02) number of electron 50.0000086 magnetization augmentation part 2.0577562 magnetization Broyden mixing: rms(total) = 0.15065E-01 rms(broyden)= 0.15050E-01 rms(prec ) = 0.35824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 2.5275 2.3605 0.9803 0.9803 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2918.65975808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41473867 PAW double counting = 5746.08275215 -5684.68904627 entropy T*S EENTRO = 0.02600657 eigenvalues EBANDS = -565.10020217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23446700 eV energy without entropy = -90.26047357 energy(sigma->0) = -90.24313586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1623737E-02 (-0.3688554E-03) number of electron 50.0000086 magnetization augmentation part 2.0572583 magnetization Broyden mixing: rms(total) = 0.12121E-01 rms(broyden)= 0.12117E-01 rms(prec ) = 0.24965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 2.7662 2.5929 1.1624 1.1624 0.9495 1.0121 1.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2921.44073277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51151394 PAW double counting = 5756.74812838 -5695.35256862 entropy T*S EENTRO = 0.02641658 eigenvalues EBANDS = -562.41989039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23609074 eV energy without entropy = -90.26250732 energy(sigma->0) = -90.24489627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3374990E-02 (-0.1977433E-03) number of electron 50.0000086 magnetization augmentation part 2.0557221 magnetization Broyden mixing: rms(total) = 0.73428E-02 rms(broyden)= 0.73385E-02 rms(prec ) = 0.15594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6684 3.4911 2.3738 2.3738 1.1335 1.1335 0.9492 0.9462 0.9462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2922.95781132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53098517 PAW double counting = 5748.38832454 -5686.98695012 entropy T*S EENTRO = 0.02643787 eigenvalues EBANDS = -560.93149399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23946573 eV energy without entropy = -90.26590360 energy(sigma->0) = -90.24827835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.4301116E-02 (-0.1038025E-03) number of electron 50.0000086 magnetization augmentation part 2.0548533 magnetization Broyden mixing: rms(total) = 0.45752E-02 rms(broyden)= 0.45738E-02 rms(prec ) = 0.82869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7555 4.5542 2.4998 2.4998 1.1894 1.1894 1.0494 0.8898 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.50116408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56316554 PAW double counting = 5754.00829798 -5692.60398572 entropy T*S EENTRO = 0.02642495 eigenvalues EBANDS = -559.42754764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24376685 eV energy without entropy = -90.27019180 energy(sigma->0) = -90.25257516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2355803E-02 (-0.2980873E-04) number of electron 50.0000086 magnetization augmentation part 2.0546497 magnetization Broyden mixing: rms(total) = 0.28878E-02 rms(broyden)= 0.28871E-02 rms(prec ) = 0.51372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8218 5.4883 2.6796 2.3515 1.5421 1.1164 1.1164 0.9788 0.9788 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.86070859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56212423 PAW double counting = 5750.48468288 -5689.08150900 entropy T*S EENTRO = 0.02647645 eigenvalues EBANDS = -559.06823075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24612265 eV energy without entropy = -90.27259910 energy(sigma->0) = -90.25494813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1516023E-02 (-0.2940312E-04) number of electron 50.0000086 magnetization augmentation part 2.0555239 magnetization Broyden mixing: rms(total) = 0.23836E-02 rms(broyden)= 0.23817E-02 rms(prec ) = 0.37176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7889 5.8329 2.7909 2.2506 1.6938 1.0089 1.0089 1.1326 1.1326 0.9533 0.9366 0.9366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.72739605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54616802 PAW double counting = 5746.26648104 -5684.86152553 entropy T*S EENTRO = 0.02641820 eigenvalues EBANDS = -559.18882649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24763867 eV energy without entropy = -90.27405688 energy(sigma->0) = -90.25644474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7398075E-03 (-0.8760127E-05) number of electron 50.0000086 magnetization augmentation part 2.0555569 magnetization Broyden mixing: rms(total) = 0.12793E-02 rms(broyden)= 0.12788E-02 rms(prec ) = 0.20807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8221 6.2282 2.8907 2.2237 2.2237 1.0644 1.0644 1.1928 1.1928 1.0312 0.8995 0.9271 0.9271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.72866994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54392826 PAW double counting = 5747.34520521 -5685.94062391 entropy T*S EENTRO = 0.02641180 eigenvalues EBANDS = -559.18567203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24837848 eV energy without entropy = -90.27479028 energy(sigma->0) = -90.25718241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.4559592E-03 (-0.6826394E-05) number of electron 50.0000086 magnetization augmentation part 2.0553446 magnetization Broyden mixing: rms(total) = 0.99706E-03 rms(broyden)= 0.99628E-03 rms(prec ) = 0.14625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9094 6.9583 3.6608 2.5422 2.2256 1.3651 1.1096 1.1096 0.9430 0.9430 1.0276 1.0276 0.9549 0.9549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.74819720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54408128 PAW double counting = 5749.21079206 -5687.80664367 entropy T*S EENTRO = 0.02643169 eigenvalues EBANDS = -559.16634073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24883444 eV energy without entropy = -90.27526613 energy(sigma->0) = -90.25764500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1702649E-03 (-0.1847977E-05) number of electron 50.0000086 magnetization augmentation part 2.0552814 magnetization Broyden mixing: rms(total) = 0.42375E-03 rms(broyden)= 0.42349E-03 rms(prec ) = 0.65577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9228 7.1848 3.8853 2.4658 2.4658 1.0729 1.0729 1.3127 1.3127 1.1798 1.1798 0.9307 0.9307 0.9630 0.9630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.77274172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54514948 PAW double counting = 5750.07256613 -5688.66861445 entropy T*S EENTRO = 0.02643145 eigenvalues EBANDS = -559.14283771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24900470 eV energy without entropy = -90.27543616 energy(sigma->0) = -90.25781519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) :-0.1232861E-03 (-0.2488604E-05) number of electron 50.0000086 magnetization augmentation part 2.0552777 magnetization Broyden mixing: rms(total) = 0.55771E-03 rms(broyden)= 0.55726E-03 rms(prec ) = 0.72828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9686 7.5538 4.5151 2.6978 2.3955 1.9278 1.0551 1.0551 1.3548 0.9692 0.9692 1.1179 1.1179 0.9634 0.9634 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.76536410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54505932 PAW double counting = 5749.62991274 -5688.22585689 entropy T*S EENTRO = 0.02643126 eigenvalues EBANDS = -559.15035246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24912799 eV energy without entropy = -90.27555925 energy(sigma->0) = -90.25793841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3005660E-04 (-0.3750113E-06) number of electron 50.0000086 magnetization augmentation part 2.0552544 magnetization Broyden mixing: rms(total) = 0.30762E-03 rms(broyden)= 0.30758E-03 rms(prec ) = 0.39752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9162 7.5827 4.5825 2.6895 2.3234 2.1366 1.0959 1.0959 1.2260 1.1120 1.1120 1.0019 1.0019 0.9508 0.9508 0.8987 0.8987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.76390092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54521976 PAW double counting = 5749.87041259 -5688.46642497 entropy T*S EENTRO = 0.02643252 eigenvalues EBANDS = -559.15193916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24915805 eV energy without entropy = -90.27559056 energy(sigma->0) = -90.25796889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8761551E-05 (-0.3889809E-06) number of electron 50.0000086 magnetization augmentation part 2.0552544 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 951.05589093 -Hartree energ DENC = -2924.76384299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54523623 PAW double counting = 5749.82840571 -5688.42442954 entropy T*S EENTRO = 0.02643203 eigenvalues EBANDS = -559.15201038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24916681 eV energy without entropy = -90.27559883 energy(sigma->0) = -90.25797748 -------------------------------------------------------------------------------------------------------- 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 -79.6796 2 -79.5767 3 -79.5302 4 -79.5422 5 -93.0537 6 -93.0869 7 -92.9276 8 -92.5921 9 -39.5923 10 -39.5788 11 -39.6081 12 -39.6089 13 -39.4996 14 -39.3715 15 -39.6909 16 -39.5883 17 -39.6249 18 -44.0320 E-fermi : -5.6855 XC(G=0): -2.6470 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1652 2.00000 2 -23.9219 2.00000 3 -23.5477 2.00000 4 -23.2540 2.00000 5 -14.0835 2.00000 6 -13.4175 2.00000 7 -12.6225 2.00000 8 -11.5170 2.00000 9 -10.4461 2.00000 10 -9.8384 2.00000 11 -9.3308 2.00000 12 -9.2493 2.00000 13 -8.8074 2.00000 14 -8.7198 2.00000 15 -8.3490 2.00000 16 -8.0738 2.00000 17 -7.8257 2.00000 18 -7.2227 2.00000 19 -7.1757 2.00000 20 -7.0056 2.00000 21 -6.7062 2.00000 22 -6.3757 2.00001 23 -6.1734 2.00302 24 -5.9057 2.06539 25 -5.8282 1.92918 26 -0.0406 0.00000 27 0.2075 0.00000 28 0.5102 0.00000 29 0.6538 0.00000 30 0.9545 0.00000 31 1.1907 0.00000 32 1.4074 0.00000 33 1.5278 0.00000 34 1.6104 0.00000 35 1.7909 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1657 2.00000 2 -23.9224 2.00000 3 -23.5481 2.00000 4 -23.2545 2.00000 5 -14.0837 2.00000 6 -13.4179 2.00000 7 -12.6229 2.00000 8 -11.5178 2.00000 9 -10.4451 2.00000 10 -9.8389 2.00000 11 -9.3341 2.00000 12 -9.2492 2.00000 13 -8.8071 2.00000 14 -8.7190 2.00000 15 -8.3494 2.00000 16 -8.0749 2.00000 17 -7.8265 2.00000 18 -7.2227 2.00000 19 -7.1764 2.00000 20 -7.0077 2.00000 21 -6.7068 2.00000 22 -6.3777 2.00001 23 -6.1743 2.00296 24 -5.9027 2.06384 25 -5.8332 1.94526 26 0.1357 0.00000 27 0.2743 0.00000 28 0.5019 0.00000 29 0.5893 0.00000 30 0.8757 0.00000 31 1.0234 0.00000 32 1.3292 0.00000 33 1.4182 0.00000 34 1.6239 0.00000 35 1.7213 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3105.19851 -918.75430 43.36348 225.78473 1087.26111 n-local 15.67849 15.31202 16.86683 -0.70616 -0.03948 0.38268 augment 7.92995 6.28573 7.92381 0.65741 0.59747 0.22178 Kinetic 759.31941 716.41012 761.44630 8.83784 10.51911 8.82367 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.0331034 -3.1636324 -2.7500872 0.2375402 -0.1977591 -0.6013654 in kB -3.2573922 -5.0687001 -4.4061274 0.3805815 -0.3168452 -0.9634940 external PRESSURE = -4.2440732 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 ----------------------------------------------------------------------------------------------- -.486E+02 0.174E+03 0.639E+02 0.513E+02 -.190E+03 -.713E+02 -.273E+01 0.156E+02 0.738E+01 0.443E-03 -.104E-02 -.293E-03 -.523E+02 -.513E+02 0.990E+02 0.386E+02 0.493E+02 -.102E+03 0.138E+02 0.183E+01 0.350E+01 -.169E-03 0.185E-03 -.199E-03 0.666E+02 0.802E+02 -.164E+03 -.634E+02 -.862E+02 0.180E+03 -.320E+01 0.610E+01 -.155E+02 -.307E-03 -.612E-04 0.651E-03 0.531E+02 -.130E+03 0.388E+02 -.245E+02 0.114E+03 -.510E+02 -.286E+02 0.160E+02 0.122E+02 0.363E-03 0.217E-03 0.192E-03 0.958E+02 0.149E+03 0.268E+01 -.981E+02 -.152E+03 -.273E+01 0.220E+01 0.280E+01 0.467E-01 -.363E-03 0.817E-04 0.564E-03 -.162E+03 0.633E+02 0.396E+02 0.166E+03 -.644E+02 -.401E+02 -.364E+01 0.120E+01 0.442E+00 0.167E-03 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3.25993 2.30438 5.71533 -0.075588 -0.015124 -0.003912 5.90306 3.45606 4.42732 0.112931 0.164369 -0.036258 2.56658 5.09114 7.06495 0.065876 -0.178701 -0.037887 5.56554 6.61395 3.98366 0.140696 -0.240875 -0.020884 3.38492 1.06102 6.51751 -0.002897 -0.054050 0.005047 2.15168 2.19467 4.71726 0.034651 0.049450 0.071650 6.48461 2.90670 3.17200 -0.031184 -0.059135 0.011515 6.91796 3.44238 5.52981 -0.072349 0.092904 -0.067772 1.11019 5.18207 7.38061 0.046641 0.009807 -0.010899 3.41994 5.54615 8.19792 -0.089412 -0.005013 -0.023035 4.29714 7.32570 4.17565 -0.299657 0.142431 -0.108424 6.07502 6.91236 2.62333 0.125393 0.047528 -0.148827 6.50619 7.10606 5.01292 0.237355 0.073077 0.143350 2.46897 6.66951 5.32977 -0.197150 0.072507 0.101873 ----------------------------------------------------------------------------------- total drift: 0.015938 0.004101 -0.002742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2491668081 eV energy without entropy= -90.2755988331 energy(sigma->0) = -90.25797748 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.231 2.979 0.004 4.215 3 1.234 2.978 0.005 4.217 4 1.240 2.965 0.010 4.215 5 0.670 0.956 0.310 1.936 6 0.668 0.955 0.312 1.935 7 0.672 0.956 0.300 1.928 8 0.688 0.988 0.208 1.884 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.155 0.001 0.000 0.155 16 0.152 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.77 1.15 26.08 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 156.189 User time (sec): 155.277 System time (sec): 0.912 Elapsed time (sec): 156.358 Maximum memory used (kb): 885832. Average memory used (kb): N/A Minor page faults: 172086 Major page faults: 0 Voluntary context switches: 4272