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 07:33:36 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 0.472 0.225 0.493- 6 1.64 5 1.64 2 0.592 0.456 0.419- 8 1.64 6 1.64 3 0.314 0.350 0.675- 7 1.65 5 1.65 4 0.374 0.571 0.533- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.297 0.452- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.300 0.513 0.668- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.511 0.596 0.448- 16 1.48 17 1.48 2 1.64 4 1.64 9 0.332 0.098 0.662- 5 1.48 10 0.220 0.215 0.478- 5 1.49 11 0.663 0.230 0.329- 6 1.48 12 0.710 0.284 0.564- 6 1.49 13 0.157 0.553 0.659- 7 1.49 14 0.366 0.568 0.790- 7 1.49 15 0.311 0.910 0.474- 18 0.75 16 0.472 0.654 0.317- 8 1.48 17 0.599 0.686 0.527- 8 1.48 18 0.271 0.847 0.466- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472321980 0.224946750 0.493354440 0.591775640 0.456313860 0.419185430 0.313651490 0.349531040 0.675483230 0.373545330 0.570906610 0.532694520 0.331180250 0.218872650 0.576840170 0.613624870 0.296980690 0.451657430 0.300482060 0.513461430 0.668095200 0.511470300 0.596373680 0.447597980 0.332005480 0.097633320 0.662202540 0.219762100 0.214787710 0.478283460 0.663035120 0.230337820 0.328763890 0.710177080 0.283576250 0.564228510 0.157434140 0.552569360 0.659183720 0.365749610 0.568380590 0.790008400 0.311465850 0.910140240 0.473667370 0.472299800 0.653817190 0.317099560 0.598970480 0.686415690 0.526596710 0.271134690 0.847473000 0.466115180 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) 0.47232198 0.22494675 0.49335444 0.59177564 0.45631386 0.41918543 0.31365149 0.34953104 0.67548323 0.37354533 0.57090661 0.53269452 0.33118025 0.21887265 0.57684017 0.61362487 0.29698069 0.45165743 0.30048206 0.51346143 0.66809520 0.51147030 0.59637368 0.44759798 0.33200548 0.09763332 0.66220254 0.21976210 0.21478771 0.47828346 0.66303512 0.23033782 0.32876389 0.71017708 0.28357625 0.56422851 0.15743414 0.55256936 0.65918372 0.36574961 0.56838059 0.79000840 0.31146585 0.91014024 0.47366737 0.47229980 0.65381719 0.31709956 0.59897048 0.68641569 0.52659671 0.27113469 0.84747300 0.46611518 position of ions in cartesian coordinates (Angst): 4.72321980 2.24946750 4.93354440 5.91775640 4.56313860 4.19185430 3.13651490 3.49531040 6.75483230 3.73545330 5.70906610 5.32694520 3.31180250 2.18872650 5.76840170 6.13624870 2.96980690 4.51657430 3.00482060 5.13461430 6.68095200 5.11470300 5.96373680 4.47597980 3.32005480 0.97633320 6.62202540 2.19762100 2.14787710 4.78283460 6.63035120 2.30337820 3.28763890 7.10177080 2.83576250 5.64228510 1.57434140 5.52569360 6.59183720 3.65749610 5.68380590 7.90008400 3.11465850 9.10140240 4.73667370 4.72299800 6.53817190 3.17099560 5.98970480 6.86415690 5.26596710 2.71134690 8.47473000 4.66115180 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3744136E+03 (-0.1428582E+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 = 1074.49967350 -Hartree energ DENC = -2864.94824689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10456652 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00623425 eigenvalues EBANDS = -267.97348717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.41355821 eV energy without entropy = 374.40732396 energy(sigma->0) = 374.41148012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707431E+03 (-0.3582734E+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 = 1074.49967350 -Hartree energ DENC = -2864.94824689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10456652 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00228805 eigenvalues EBANDS = -638.71264129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.67045788 eV energy without entropy = 3.66816983 energy(sigma->0) = 3.66969520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1004668E+03 (-0.1001500E+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 = 1074.49967350 -Hartree energ DENC = -2864.94824689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10456652 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01493854 eigenvalues EBANDS = -739.19213318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79638352 eV energy without entropy = -96.81132206 energy(sigma->0) = -96.80136303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4495065E+01 (-0.4482542E+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 = 1074.49967350 -Hartree energ DENC = -2864.94824689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10456652 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01785234 eigenvalues EBANDS = -743.69011163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29144816 eV energy without entropy = -101.30930050 energy(sigma->0) = -101.29739894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8696279E-01 (-0.8691365E-01) number of electron 49.9999944 magnetization augmentation part 2.7042710 magnetization Broyden mixing: rms(total) = 0.22783E+01 rms(broyden)= 0.22774E+01 rms(prec ) = 0.27814E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -2864.94824689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10456652 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01750099 eigenvalues EBANDS = -743.77672306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37841095 eV energy without entropy = -101.39591194 energy(sigma->0) = -101.38424462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8708866E+01 (-0.3095987E+01) number of electron 49.9999954 magnetization augmentation part 2.1360869 magnetization Broyden mixing: rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01 rms(prec ) = 0.13248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -2967.07168543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96230151 PAW double counting = 3166.86423880 -3105.26617446 entropy T*S EENTRO = 0.01990247 eigenvalues EBANDS = -638.31295276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66954518 eV energy without entropy = -92.68944765 energy(sigma->0) = -92.67617934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8761366E+00 (-0.1734676E+00) number of electron 49.9999955 magnetization augmentation part 2.0497539 magnetization Broyden mixing: rms(total) = 0.48023E+00 rms(broyden)= 0.48017E+00 rms(prec ) = 0.58354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 1.1153 1.4474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -2993.73676744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.16778773 PAW double counting = 4899.12800244 -4837.66254203 entropy T*S EENTRO = 0.01682160 eigenvalues EBANDS = -612.84153560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79340860 eV energy without entropy = -91.81023020 energy(sigma->0) = -91.79901580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3769647E+00 (-0.5488561E-01) number of electron 49.9999955 magnetization augmentation part 2.0684113 magnetization Broyden mixing: rms(total) = 0.16096E+00 rms(broyden)= 0.16094E+00 rms(prec ) = 0.21923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1918 1.1132 1.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3009.35136955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48047480 PAW double counting = 5682.18334237 -5620.73191793 entropy T*S EENTRO = 0.01471706 eigenvalues EBANDS = -598.14651530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41644386 eV energy without entropy = -91.43116092 energy(sigma->0) = -91.42134955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7925055E-01 (-0.1316862E-01) number of electron 49.9999955 magnetization augmentation part 2.0709292 magnetization Broyden mixing: rms(total) = 0.41968E-01 rms(broyden)= 0.41947E-01 rms(prec ) = 0.84225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 2.4433 1.1000 1.1000 1.6930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3024.89078804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47603276 PAW double counting = 5982.18908095 -5920.79045143 entropy T*S EENTRO = 0.01460347 eigenvalues EBANDS = -583.47049572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33719332 eV energy without entropy = -91.35179678 energy(sigma->0) = -91.34206114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7845348E-02 (-0.4529353E-02) number of electron 49.9999955 magnetization augmentation part 2.0601061 magnetization Broyden mixing: rms(total) = 0.30363E-01 rms(broyden)= 0.30351E-01 rms(prec ) = 0.52564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6580 2.5021 2.5021 0.9524 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3034.84819464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87081352 PAW double counting = 5996.91362340 -5935.53057160 entropy T*S EENTRO = 0.01505123 eigenvalues EBANDS = -573.88489457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32934797 eV energy without entropy = -91.34439919 energy(sigma->0) = -91.33436504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4882074E-02 (-0.1414868E-02) number of electron 49.9999955 magnetization augmentation part 2.0678885 magnetization Broyden mixing: rms(total) = 0.14985E-01 rms(broyden)= 0.14976E-01 rms(prec ) = 0.29586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6848 2.8591 2.0048 2.0048 0.9393 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3035.89271291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76635761 PAW double counting = 5912.74117991 -5851.30938728 entropy T*S EENTRO = 0.01501844 eigenvalues EBANDS = -572.78951051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33423004 eV energy without entropy = -91.34924848 energy(sigma->0) = -91.33923619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2951167E-02 (-0.2849737E-03) number of electron 49.9999955 magnetization augmentation part 2.0682544 magnetization Broyden mixing: rms(total) = 0.11661E-01 rms(broyden)= 0.11661E-01 rms(prec ) = 0.19330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8294 3.7956 2.5209 2.1693 1.1703 1.1703 0.9350 1.0447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3038.88816322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86944490 PAW double counting = 5934.13879212 -5872.70509068 entropy T*S EENTRO = 0.01501909 eigenvalues EBANDS = -569.90200811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33718121 eV energy without entropy = -91.35220030 energy(sigma->0) = -91.34218757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3787086E-02 (-0.2920000E-03) number of electron 49.9999955 magnetization augmentation part 2.0639576 magnetization Broyden mixing: rms(total) = 0.59633E-02 rms(broyden)= 0.59568E-02 rms(prec ) = 0.96386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8813 4.5016 2.5474 2.1942 1.5500 0.9820 0.9820 1.1465 1.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3040.83396222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90430580 PAW double counting = 5941.74096760 -5880.31283170 entropy T*S EENTRO = 0.01511583 eigenvalues EBANDS = -567.98938829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34096830 eV energy without entropy = -91.35608412 energy(sigma->0) = -91.34600690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3063472E-02 (-0.8273338E-04) number of electron 49.9999955 magnetization augmentation part 2.0656717 magnetization Broyden mixing: rms(total) = 0.24248E-02 rms(broyden)= 0.24224E-02 rms(prec ) = 0.45296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9923 5.8387 2.7423 2.3301 1.7832 1.1084 1.1084 0.9363 1.0418 1.0418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3040.94737138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88544622 PAW double counting = 5938.08029681 -5876.64818429 entropy T*S EENTRO = 0.01512748 eigenvalues EBANDS = -567.86417129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34403177 eV energy without entropy = -91.35915925 energy(sigma->0) = -91.34907426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1440158E-02 (-0.1464666E-04) number of electron 49.9999955 magnetization augmentation part 2.0654729 magnetization Broyden mixing: rms(total) = 0.15885E-02 rms(broyden)= 0.15882E-02 rms(prec ) = 0.28684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9863 6.1881 2.7784 2.1703 2.1703 0.9573 0.9573 1.1775 1.1775 1.1433 1.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3041.15482553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89021671 PAW double counting = 5939.69007020 -5878.26007014 entropy T*S EENTRO = 0.01512891 eigenvalues EBANDS = -567.66081677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34547193 eV energy without entropy = -91.36060084 energy(sigma->0) = -91.35051490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1104652E-02 (-0.1427473E-04) number of electron 49.9999955 magnetization augmentation part 2.0657865 magnetization Broyden mixing: rms(total) = 0.11118E-02 rms(broyden)= 0.11109E-02 rms(prec ) = 0.17135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0537 6.9368 3.3540 2.5818 2.0283 1.4092 1.1500 1.1500 0.9311 0.9311 1.0591 1.0591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3041.06882944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88236328 PAW double counting = 5936.00943974 -5874.57800327 entropy T*S EENTRO = 0.01510560 eigenvalues EBANDS = -567.74147719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34657658 eV energy without entropy = -91.36168217 energy(sigma->0) = -91.35161178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2751321E-03 (-0.1912305E-05) number of electron 49.9999955 magnetization augmentation part 2.0657124 magnetization Broyden mixing: rms(total) = 0.95580E-03 rms(broyden)= 0.95575E-03 rms(prec ) = 0.12965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0831 7.2454 3.6537 2.6088 2.1624 1.8570 1.1584 1.1584 1.1475 1.1475 0.9264 0.9659 0.9659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3041.10290911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88432527 PAW double counting = 5937.49318322 -5876.06228918 entropy T*S EENTRO = 0.01511179 eigenvalues EBANDS = -567.70909838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34685171 eV energy without entropy = -91.36196350 energy(sigma->0) = -91.35188897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.1857657E-03 (-0.3364574E-05) number of electron 49.9999955 magnetization augmentation part 2.0655301 magnetization Broyden mixing: rms(total) = 0.46009E-03 rms(broyden)= 0.45938E-03 rms(prec ) = 0.62610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0964 7.4554 4.2577 2.5597 2.5597 1.7893 1.1259 1.1259 1.1498 1.1498 1.1870 0.9450 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3041.08038961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88372438 PAW double counting = 5936.90745515 -5875.47654026 entropy T*S EENTRO = 0.01512478 eigenvalues EBANDS = -567.73123661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34703748 eV energy without entropy = -91.36216226 energy(sigma->0) = -91.35207907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5387446E-04 (-0.4431379E-06) number of electron 49.9999955 magnetization augmentation part 2.0655273 magnetization Broyden mixing: rms(total) = 0.25074E-03 rms(broyden)= 0.25069E-03 rms(prec ) = 0.34973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1157 7.7741 4.4962 2.6728 2.5206 1.9544 1.6711 1.1504 1.1504 1.1445 1.1445 0.9577 0.9577 1.0125 1.0125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3041.06623674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88297346 PAW double counting = 5936.88778091 -5875.45679621 entropy T*S EENTRO = 0.01511939 eigenvalues EBANDS = -567.74475685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34709135 eV energy without entropy = -91.36221074 energy(sigma->0) = -91.35213115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2925874E-04 (-0.5606389E-06) number of electron 49.9999955 magnetization augmentation part 2.0654673 magnetization Broyden mixing: rms(total) = 0.20529E-03 rms(broyden)= 0.20510E-03 rms(prec ) = 0.26386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1210 7.9210 4.8556 2.8742 2.5626 1.9766 1.9766 1.1175 1.1175 1.1512 1.1512 1.1427 1.1427 0.9500 0.9500 0.9253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3041.08229238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88399439 PAW double counting = 5937.52932182 -5876.09855920 entropy T*S EENTRO = 0.01511693 eigenvalues EBANDS = -567.72952686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34712061 eV energy without entropy = -91.36223754 energy(sigma->0) = -91.35215959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.8780810E-05 (-0.1237671E-06) number of electron 49.9999955 magnetization augmentation part 2.0654673 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.49967350 -Hartree energ DENC = -3041.07788669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88374107 PAW double counting = 5937.27412406 -5875.84334901 entropy T*S EENTRO = 0.01511791 eigenvalues EBANDS = -567.73370143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34712939 eV energy without entropy = -91.36224730 energy(sigma->0) = -91.35216869 -------------------------------------------------------------------------------------------------------- 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 -79.7242 2 -79.7364 3 -79.7273 4 -79.7675 5 -93.1436 6 -93.1492 7 -93.1697 8 -93.1388 9 -39.6919 10 -39.6474 11 -39.6796 12 -39.6437 13 -39.7007 14 -39.7131 15 -40.4596 16 -39.7037 17 -39.6838 18 -40.4562 E-fermi : -5.7087 XC(G=0): -2.5988 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3487 2.00000 2 -23.8263 2.00000 3 -23.8120 2.00000 4 -23.2730 2.00000 5 -14.3325 2.00000 6 -13.1561 2.00000 7 -13.0491 2.00000 8 -11.1253 2.00000 9 -10.2688 2.00000 10 -9.6171 2.00000 11 -9.3520 2.00000 12 -9.2112 2.00000 13 -9.1669 2.00000 14 -9.0894 2.00000 15 -8.7801 2.00000 16 -8.6326 2.00000 17 -8.1715 2.00000 18 -7.6393 2.00000 19 -7.5721 2.00000 20 -7.2628 2.00000 21 -7.0531 2.00000 22 -6.8984 2.00000 23 -6.1837 2.00398 24 -6.1587 2.00658 25 -5.8710 1.98590 26 0.1666 0.00000 27 0.4026 0.00000 28 0.5370 0.00000 29 0.5600 0.00000 30 0.7393 0.00000 31 1.3109 0.00000 32 1.3885 0.00000 33 1.5169 0.00000 34 1.6011 0.00000 35 1.7026 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3491 2.00000 2 -23.8268 2.00000 3 -23.8124 2.00000 4 -23.2735 2.00000 5 -14.3328 2.00000 6 -13.1566 2.00000 7 -13.0493 2.00000 8 -11.1259 2.00000 9 -10.2671 2.00000 10 -9.6191 2.00000 11 -9.3517 2.00000 12 -9.2129 2.00000 13 -9.1675 2.00000 14 -9.0897 2.00000 15 -8.7803 2.00000 16 -8.6329 2.00000 17 -8.1724 2.00000 18 -7.6409 2.00000 19 -7.5725 2.00000 20 -7.2634 2.00000 21 -7.0536 2.00000 22 -6.8993 2.00000 23 -6.1847 2.00389 24 -6.1572 2.00677 25 -5.8767 1.99904 26 0.2939 0.00000 27 0.3621 0.00000 28 0.5072 0.00000 29 0.7224 0.00000 30 0.7309 0.00000 31 1.0005 0.00000 32 1.3714 0.00000 33 1.5932 0.00000 34 1.6678 0.00000 35 1.7027 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3492 2.00000 2 -23.8268 2.00000 3 -23.8123 2.00000 4 -23.2735 2.00000 5 -14.3322 2.00000 6 -13.1577 2.00000 7 -13.0497 2.00000 8 -11.1252 2.00000 9 -10.2345 2.00000 10 -9.6050 2.00000 11 -9.4751 2.00000 12 -9.2796 2.00000 13 -9.1985 2.00000 14 -8.9101 2.00000 15 -8.7558 2.00000 16 -8.6303 2.00000 17 -8.1978 2.00000 18 -7.6393 2.00000 19 -7.5716 2.00000 20 -7.2629 2.00000 21 -7.0539 2.00000 22 -6.9114 2.00000 23 -6.1874 2.00368 24 -6.1607 2.00633 25 -5.8673 1.97629 26 0.2580 0.00000 27 0.3991 0.00000 28 0.5026 0.00000 29 0.6590 0.00000 30 0.9330 0.00000 31 1.0402 0.00000 32 1.3237 0.00000 33 1.5202 0.00000 34 1.6777 0.00000 35 1.7269 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3491 2.00000 2 -23.8267 2.00000 3 -23.8123 2.00000 4 -23.2737 2.00000 5 -14.3327 2.00000 6 -13.1565 2.00000 7 -13.0493 2.00000 8 -11.1260 2.00000 9 -10.2687 2.00000 10 -9.6178 2.00000 11 -9.3524 2.00000 12 -9.2121 2.00000 13 -9.1672 2.00000 14 -9.0902 2.00000 15 -8.7805 2.00000 16 -8.6321 2.00000 17 -8.1726 2.00000 18 -7.6404 2.00000 19 -7.5729 2.00000 20 -7.2641 2.00000 21 -7.0520 2.00000 22 -6.8994 2.00000 23 -6.1858 2.00381 24 -6.1587 2.00658 25 -5.8734 1.99154 26 0.2554 0.00000 27 0.4576 0.00000 28 0.5399 0.00000 29 0.6692 0.00000 30 0.7607 0.00000 31 0.8127 0.00000 32 1.3613 0.00000 33 1.4562 0.00000 34 1.6837 0.00000 35 1.7558 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------------------------------------------------------------------------------------- Total -2.6232148 -2.3568113 -2.7848240 0.1193767 -0.0912878 -0.1878231 in kB -4.2028552 -3.7760297 -4.4617820 0.1912627 -0.1462592 -0.3009259 external PRESSURE = -4.1468890 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 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0.140E-04 -.383E-04 -.342E+02 -.379E+02 -.168E+02 0.361E+02 0.399E+02 0.185E+02 -.188E+01 -.194E+01 -.171E+01 -.397E-04 0.116E-04 0.827E-05 0.235E+02 0.802E+01 0.873E+01 -.263E+02 -.123E+02 -.926E+01 0.274E+01 0.425E+01 0.513E+00 0.735E-04 0.181E-04 0.349E-04 ----------------------------------------------------------------------------------------------- -.226E+01 -.780E+01 -.834E+01 0.142E-12 0.178E-12 -.497E-13 0.224E+01 0.779E+01 0.834E+01 -.856E-04 0.497E-03 -.121E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72322 2.24947 4.93354 -0.040968 -0.008165 0.026253 5.91776 4.56314 4.19185 0.003745 -0.045557 0.009968 3.13651 3.49531 6.75483 0.020572 0.008200 -0.029244 3.73545 5.70907 5.32695 -0.082529 -0.055055 0.032926 3.31180 2.18873 5.76840 -0.005540 -0.040168 -0.016509 6.13625 2.96981 4.51657 -0.001017 -0.046178 0.011735 3.00482 5.13461 6.68095 -0.041905 0.018698 0.028526 5.11470 5.96374 4.47598 0.019637 0.006987 0.011884 3.32005 0.97633 6.62203 0.016867 -0.005445 0.057425 2.19762 2.14788 4.78283 -0.013161 0.017894 -0.022296 6.63035 2.30338 3.28764 0.022265 0.011258 -0.038975 7.10177 2.83576 5.64229 0.010606 0.012338 0.012634 1.57434 5.52569 6.59184 -0.022137 -0.021902 0.019592 3.65750 5.68381 7.90008 0.012384 0.008336 -0.009584 3.11466 9.10140 4.73667 0.037445 0.056114 0.000335 4.72300 6.53817 3.17100 0.002000 0.071048 -0.088467 5.98970 6.86416 5.26597 0.100993 0.072463 0.009024 2.71135 8.47473 4.66115 -0.039256 -0.060864 -0.015230 ----------------------------------------------------------------------------------- total drift: -0.018980 -0.011745 -0.006044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3471293894 eV energy without entropy= -91.3622473039 energy(sigma->0) = -91.35216869 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.981 0.004 4.219 2 1.235 2.979 0.005 4.219 3 1.238 2.968 0.005 4.212 4 1.235 2.978 0.005 4.218 5 0.672 0.957 0.307 1.936 6 0.671 0.957 0.310 1.937 7 0.673 0.958 0.305 1.936 8 0.673 0.961 0.311 1.945 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.25 26.16 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 153.008 User time (sec): 152.176 System time (sec): 0.832 Elapsed time (sec): 153.159 Maximum memory used (kb): 897436. Average memory used (kb): N/A Minor page faults: 170236 Major page faults: 0 Voluntary context switches: 2292