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 10:16:15 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 0.482 0.203 0.502- 6 1.64 5 1.65 2 0.565 0.450 0.438- 8 1.62 6 1.63 3 0.320 0.361 0.648- 5 1.63 7 1.64 4 0.352 0.592 0.514- 7 1.65 8 1.65 5 0.340 0.212 0.586- 10 1.49 9 1.49 3 1.63 1 1.65 6 0.610 0.294 0.456- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.289 0.522 0.649- 14 1.48 13 1.48 3 1.64 4 1.65 8 0.496 0.598 0.435- 16 1.48 17 1.49 2 1.62 4 1.65 9 0.341 0.115 0.699- 5 1.49 10 0.231 0.180 0.489- 5 1.49 11 0.659 0.246 0.325- 6 1.49 12 0.714 0.286 0.562- 6 1.49 13 0.142 0.543 0.654- 7 1.48 14 0.354 0.581 0.769- 7 1.48 15 0.344 0.898 0.478- 18 0.75 16 0.469 0.637 0.295- 8 1.48 17 0.593 0.691 0.499- 8 1.49 18 0.308 0.863 0.533- 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) 0.482013400 0.203011290 0.502259850 0.564793490 0.450389180 0.438193870 0.320022560 0.360822970 0.648144820 0.352147710 0.592101300 0.514125980 0.339844510 0.211618570 0.585518610 0.609903850 0.294498830 0.456401470 0.289043070 0.522122350 0.649116570 0.496412580 0.597577360 0.434595530 0.341224010 0.114701560 0.698971810 0.231105980 0.180256030 0.488710350 0.659052480 0.246175370 0.324757200 0.714381680 0.286391050 0.562346530 0.142082430 0.542809310 0.653649490 0.353922480 0.580676240 0.768949280 0.343648590 0.898210950 0.477878660 0.469428630 0.636734270 0.294514700 0.592879450 0.691274290 0.499477490 0.308178830 0.863147050 0.533445520 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) 0.48201340 0.20301129 0.50225985 0.56479349 0.45038918 0.43819387 0.32002256 0.36082297 0.64814482 0.35214771 0.59210130 0.51412598 0.33984451 0.21161857 0.58551861 0.60990385 0.29449883 0.45640147 0.28904307 0.52212235 0.64911657 0.49641258 0.59757736 0.43459553 0.34122401 0.11470156 0.69897181 0.23110598 0.18025603 0.48871035 0.65905248 0.24617537 0.32475720 0.71438168 0.28639105 0.56234653 0.14208243 0.54280931 0.65364949 0.35392248 0.58067624 0.76894928 0.34364859 0.89821095 0.47787866 0.46942863 0.63673427 0.29451470 0.59287945 0.69127429 0.49947749 0.30817883 0.86314705 0.53344552 position of ions in cartesian coordinates (Angst): 4.82013400 2.03011290 5.02259850 5.64793490 4.50389180 4.38193870 3.20022560 3.60822970 6.48144820 3.52147710 5.92101300 5.14125980 3.39844510 2.11618570 5.85518610 6.09903850 2.94498830 4.56401470 2.89043070 5.22122350 6.49116570 4.96412580 5.97577360 4.34595530 3.41224010 1.14701560 6.98971810 2.31105980 1.80256030 4.88710350 6.59052480 2.46175370 3.24757200 7.14381680 2.86391050 5.62346530 1.42082430 5.42809310 6.53649490 3.53922480 5.80676240 7.68949280 3.43648590 8.98210950 4.77878660 4.69428630 6.36734270 2.94514700 5.92879450 6.91274290 4.99477490 3.08178830 8.63147050 5.33445520 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3732324E+03 (-0.1432801E+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 = 1110.95271289 -Hartree energ DENC = -2900.32462131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18588634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00620669 eigenvalues EBANDS = -270.31264248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.23236011 eV energy without entropy = 373.22615343 energy(sigma->0) = 373.23029122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3694132E+03 (-0.3584699E+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 = 1110.95271289 -Hartree energ DENC = -2900.32462131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18588634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00750932 eigenvalues EBANDS = -639.72715956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.81914568 eV energy without entropy = 3.81163635 energy(sigma->0) = 3.81664257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1003963E+03 (-0.1000596E+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 = 1110.95271289 -Hartree energ DENC = -2900.32462131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18588634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01389141 eigenvalues EBANDS = -740.12982640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.57713908 eV energy without entropy = -96.59103049 energy(sigma->0) = -96.58176955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4688496E+01 (-0.4676269E+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 = 1110.95271289 -Hartree energ DENC = -2900.32462131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18588634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01636724 eigenvalues EBANDS = -744.82079848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26563532 eV energy without entropy = -101.28200257 energy(sigma->0) = -101.27109107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9210581E-01 (-0.9206506E-01) number of electron 50.0000082 magnetization augmentation part 2.7129510 magnetization Broyden mixing: rms(total) = 0.22883E+01 rms(broyden)= 0.22874E+01 rms(prec ) = 0.27906E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -2900.32462131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18588634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01612026 eigenvalues EBANDS = -744.91265730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35774113 eV energy without entropy = -101.37386139 energy(sigma->0) = -101.36311455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8735125E+01 (-0.3107632E+01) number of electron 50.0000069 magnetization augmentation part 2.1481981 magnetization Broyden mixing: rms(total) = 0.11963E+01 rms(broyden)= 0.11960E+01 rms(prec ) = 0.13292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 1.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3002.96751032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02882444 PAW double counting = 3179.20486625 -3117.61958431 entropy T*S EENTRO = 0.01841629 eigenvalues EBANDS = -638.87549253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62261609 eV energy without entropy = -92.64103238 energy(sigma->0) = -92.62875486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8845828E+00 (-0.1730308E+00) number of electron 50.0000068 magnetization augmentation part 2.0597747 magnetization Broyden mixing: rms(total) = 0.47864E+00 rms(broyden)= 0.47857E+00 rms(prec ) = 0.58279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.1146 1.4407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3030.31501046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25701092 PAW double counting = 4938.32948536 -4876.89173252 entropy T*S EENTRO = 0.01578588 eigenvalues EBANDS = -612.72143650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73803325 eV energy without entropy = -91.75381912 energy(sigma->0) = -91.74329521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3804379E+00 (-0.5265967E-01) number of electron 50.0000069 magnetization augmentation part 2.0780230 magnetization Broyden mixing: rms(total) = 0.16408E+00 rms(broyden)= 0.16407E+00 rms(prec ) = 0.22420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 2.2013 1.1135 1.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3046.13167225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55730741 PAW double counting = 5711.14333406 -5649.72362482 entropy T*S EENTRO = 0.01403688 eigenvalues EBANDS = -597.80484071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35759533 eV energy without entropy = -91.37163222 energy(sigma->0) = -91.36227430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8670861E-01 (-0.1320357E-01) number of electron 50.0000069 magnetization augmentation part 2.0802199 magnetization Broyden mixing: rms(total) = 0.42534E-01 rms(broyden)= 0.42514E-01 rms(prec ) = 0.86878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5976 2.4592 1.0964 1.0964 1.7384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3062.11435576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56670689 PAW double counting = 6022.06061336 -5960.69556082 entropy T*S EENTRO = 0.01394232 eigenvalues EBANDS = -582.69009678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27088672 eV energy without entropy = -91.28482904 energy(sigma->0) = -91.27553416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.9528554E-02 (-0.4726052E-02) number of electron 50.0000068 magnetization augmentation part 2.0699202 magnetization Broyden mixing: rms(total) = 0.30458E-01 rms(broyden)= 0.30447E-01 rms(prec ) = 0.53572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6579 2.4894 2.4894 0.9608 1.1750 1.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3072.52664255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96316145 PAW double counting = 6030.85275905 -5969.50099758 entropy T*S EENTRO = 0.01432998 eigenvalues EBANDS = -572.65183259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26135817 eV energy without entropy = -91.27568815 energy(sigma->0) = -91.26613483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.5056079E-02 (-0.1505581E-02) number of electron 50.0000069 magnetization augmentation part 2.0779655 magnetization Broyden mixing: rms(total) = 0.16113E-01 rms(broyden)= 0.16104E-01 rms(prec ) = 0.31363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6488 2.7927 2.1940 1.6424 0.9495 1.1571 1.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3073.50771595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85076850 PAW double counting = 5947.58477732 -5886.18118016 entropy T*S EENTRO = 0.01429511 eigenvalues EBANDS = -571.61522314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26641425 eV energy without entropy = -91.28070935 energy(sigma->0) = -91.27117928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2481978E-02 (-0.2772958E-03) number of electron 50.0000068 magnetization augmentation part 2.0777817 magnetization Broyden mixing: rms(total) = 0.11729E-01 rms(broyden)= 0.11729E-01 rms(prec ) = 0.20413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8652 4.0457 2.5527 2.1099 1.1727 1.1727 0.9474 1.0555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3076.51215785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95335202 PAW double counting = 5966.98268716 -5905.57926615 entropy T*S EENTRO = 0.01431650 eigenvalues EBANDS = -568.71569197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26889622 eV energy without entropy = -91.28321272 energy(sigma->0) = -91.27366839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4311837E-02 (-0.3713493E-03) number of electron 50.0000068 magnetization augmentation part 2.0732778 magnetization Broyden mixing: rms(total) = 0.67400E-02 rms(broyden)= 0.67329E-02 rms(prec ) = 0.10560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7644 4.2129 2.5287 2.1713 1.1386 1.1386 1.0785 0.9232 0.9232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3078.82004419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99701137 PAW double counting = 5975.93139316 -5914.53281583 entropy T*S EENTRO = 0.01440844 eigenvalues EBANDS = -566.45102509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27320806 eV energy without entropy = -91.28761651 energy(sigma->0) = -91.27801088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2651696E-02 (-0.8379036E-04) number of electron 50.0000068 magnetization augmentation part 2.0750497 magnetization Broyden mixing: rms(total) = 0.26404E-02 rms(broyden)= 0.26378E-02 rms(prec ) = 0.53793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9882 5.8190 2.7472 2.3216 1.6911 0.9532 1.0807 1.0807 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3078.77194721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97828854 PAW double counting = 5972.59480763 -5911.19203219 entropy T*S EENTRO = 0.01442244 eigenvalues EBANDS = -566.48726305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27585976 eV energy without entropy = -91.29028220 energy(sigma->0) = -91.28066724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2428692E-02 (-0.3392501E-04) number of electron 50.0000068 magnetization augmentation part 2.0753626 magnetization Broyden mixing: rms(total) = 0.22569E-02 rms(broyden)= 0.22562E-02 rms(prec ) = 0.36028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0070 6.3733 2.8617 2.2257 2.2257 0.9819 0.9819 1.1703 1.1703 1.0393 1.0393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3079.02528202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97692882 PAW double counting = 5972.45656804 -5911.05547362 entropy T*S EENTRO = 0.01444404 eigenvalues EBANDS = -566.23333779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27828845 eV energy without entropy = -91.29273249 energy(sigma->0) = -91.28310313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1031012E-02 (-0.1033240E-04) number of electron 50.0000068 magnetization augmentation part 2.0755299 magnetization Broyden mixing: rms(total) = 0.14522E-02 rms(broyden)= 0.14518E-02 rms(prec ) = 0.21774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1314 7.1133 3.6440 2.6375 2.0966 1.6785 0.9460 0.9460 1.1261 1.1261 1.0656 1.0656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3078.98000239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97053734 PAW double counting = 5971.01228322 -5909.61002059 entropy T*S EENTRO = 0.01443323 eigenvalues EBANDS = -566.27441435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27931946 eV energy without entropy = -91.29375269 energy(sigma->0) = -91.28413054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5164326E-03 (-0.1263765E-04) number of electron 50.0000068 magnetization augmentation part 2.0747980 magnetization Broyden mixing: rms(total) = 0.14793E-02 rms(broyden)= 0.14782E-02 rms(prec ) = 0.19104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0592 7.2149 3.7520 2.6299 2.1773 1.6914 1.0509 1.0509 1.1435 1.1435 0.9366 0.9594 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3079.04980925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97557430 PAW double counting = 5973.58965554 -5912.18852457 entropy T*S EENTRO = 0.01443326 eigenvalues EBANDS = -566.20902925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27983589 eV energy without entropy = -91.29426916 energy(sigma->0) = -91.28464698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9582688E-04 (-0.2751943E-05) number of electron 50.0000068 magnetization augmentation part 2.0750195 magnetization Broyden mixing: rms(total) = 0.28834E-03 rms(broyden)= 0.28728E-03 rms(prec ) = 0.47997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0995 7.5515 4.1647 2.5397 2.5397 1.9217 1.1530 1.1530 1.1711 1.1711 1.0640 0.9598 0.9598 0.9451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3079.00466371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97324102 PAW double counting = 5971.51846361 -5910.11708946 entropy T*S EENTRO = 0.01444038 eigenvalues EBANDS = -566.25218763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27993172 eV energy without entropy = -91.29437210 energy(sigma->0) = -91.28474518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.8761523E-04 (-0.1677206E-05) number of electron 50.0000068 magnetization augmentation part 2.0749570 magnetization Broyden mixing: rms(total) = 0.39121E-03 rms(broyden)= 0.39089E-03 rms(prec ) = 0.51000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1012 7.7586 4.5438 2.7392 2.5839 1.8919 1.6725 1.0817 1.0817 1.1409 1.1409 0.9505 0.9505 0.9405 0.9405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3078.99747010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97334095 PAW double counting = 5971.09513031 -5909.69405071 entropy T*S EENTRO = 0.01444177 eigenvalues EBANDS = -566.25927562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28001934 eV energy without entropy = -91.29446111 energy(sigma->0) = -91.28483326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2754171E-04 (-0.4395670E-06) number of electron 50.0000068 magnetization augmentation part 2.0750062 magnetization Broyden mixing: rms(total) = 0.39377E-03 rms(broyden)= 0.39372E-03 rms(prec ) = 0.50004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1072 7.8501 4.8228 2.7745 2.7745 1.9710 1.9710 1.1578 1.1578 1.1466 1.1466 1.0345 1.0345 0.9551 0.9551 0.8560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3078.98535247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97269187 PAW double counting = 5970.89646843 -5909.49521069 entropy T*S EENTRO = 0.01443946 eigenvalues EBANDS = -566.27094756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28004688 eV energy without entropy = -91.29448634 energy(sigma->0) = -91.28486003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.8444652E-05 (-0.2324702E-06) number of electron 50.0000068 magnetization augmentation part 2.0750062 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.95271289 -Hartree energ DENC = -3078.99157923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97299178 PAW double counting = 5971.17712722 -5909.77586194 entropy T*S EENTRO = 0.01443624 eigenvalues EBANDS = -566.26503348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28005532 eV energy without entropy = -91.29449156 energy(sigma->0) = -91.28486740 -------------------------------------------------------------------------------------------------------- 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 -79.6335 2 -79.7245 3 -79.7397 4 -79.6842 5 -93.1113 6 -93.1055 7 -93.1697 8 -93.1116 9 -39.6047 10 -39.5896 11 -39.6429 12 -39.6077 13 -39.7611 14 -39.6797 15 -40.4330 16 -39.6898 17 -39.5933 18 -40.4457 E-fermi : -5.6547 XC(G=0): -2.5831 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3431 2.00000 2 -23.7966 2.00000 3 -23.7734 2.00000 4 -23.2251 2.00000 5 -14.3436 2.00000 6 -13.2914 2.00000 7 -12.9012 2.00000 8 -11.0900 2.00000 9 -10.2857 2.00000 10 -9.5679 2.00000 11 -9.2958 2.00000 12 -9.2151 2.00000 13 -9.1688 2.00000 14 -9.0687 2.00000 15 -8.7139 2.00000 16 -8.6555 2.00000 17 -8.2439 2.00000 18 -7.5704 2.00000 19 -7.3462 2.00000 20 -7.2518 2.00000 21 -7.0825 2.00000 22 -6.8062 2.00000 23 -6.1515 2.00249 24 -6.1119 2.00570 25 -5.8170 1.98585 26 0.1658 0.00000 27 0.3580 0.00000 28 0.5518 0.00000 29 0.6192 0.00000 30 0.8151 0.00000 31 1.3455 0.00000 32 1.3888 0.00000 33 1.5095 0.00000 34 1.5773 0.00000 35 1.8346 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3436 2.00000 2 -23.7971 2.00000 3 -23.7738 2.00000 4 -23.2256 2.00000 5 -14.3438 2.00000 6 -13.2917 2.00000 7 -12.9016 2.00000 8 -11.0907 2.00000 9 -10.2841 2.00000 10 -9.5694 2.00000 11 -9.2955 2.00000 12 -9.2175 2.00000 13 -9.1690 2.00000 14 -9.0695 2.00000 15 -8.7130 2.00000 16 -8.6565 2.00000 17 -8.2440 2.00000 18 -7.5714 2.00000 19 -7.3469 2.00000 20 -7.2529 2.00000 21 -7.0840 2.00000 22 -6.8075 2.00000 23 -6.1482 2.00267 24 -6.1131 2.00557 25 -5.8230 1.99992 26 0.3050 0.00000 27 0.3455 0.00000 28 0.5542 0.00000 29 0.7210 0.00000 30 0.8105 0.00000 31 0.9334 0.00000 32 1.4624 0.00000 33 1.4892 0.00000 34 1.5460 0.00000 35 1.7997 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3435 2.00000 2 -23.7971 2.00000 3 -23.7739 2.00000 4 -23.2256 2.00000 5 -14.3431 2.00000 6 -13.2916 2.00000 7 -12.9039 2.00000 8 -11.0879 2.00000 9 -10.2402 2.00000 10 -9.6122 2.00000 11 -9.4876 2.00000 12 -9.2156 2.00000 13 -9.1206 2.00000 14 -8.8981 2.00000 15 -8.7130 2.00000 16 -8.6567 2.00000 17 -8.2570 2.00000 18 -7.5728 2.00000 19 -7.3477 2.00000 20 -7.2435 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.670 -16.749 -0.047 -0.017 0.005 0.059 0.022 -0.006 -16.749 20.552 0.060 0.022 -0.006 -0.075 -0.028 0.007 -0.047 0.060 -10.241 0.012 -0.036 12.649 -0.016 0.048 -0.017 0.022 0.012 -10.238 0.061 -0.016 12.645 -0.082 0.005 -0.006 -0.036 0.061 -10.334 0.048 -0.082 12.773 0.059 -0.075 12.649 -0.016 0.048 -15.542 0.021 -0.065 0.022 -0.028 -0.016 12.645 -0.082 0.021 -15.536 0.110 -0.006 0.007 0.048 -0.082 12.773 -0.065 0.110 -15.708 total augmentation occupancy for first ion, spin component: 1 3.010 0.573 0.167 0.057 -0.015 0.068 0.023 -0.007 0.573 0.140 0.153 0.056 -0.016 0.031 0.011 -0.003 0.167 0.153 2.273 -0.025 0.073 0.284 -0.016 0.049 0.057 0.056 -0.025 2.284 -0.114 -0.016 0.283 -0.083 -0.015 -0.016 0.073 -0.114 2.462 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------------------------------------------------------------------------------------- Total -2.7970667 -1.4368888 -2.9196037 -0.4232525 0.1502215 0.0528831 in kB -4.4813969 -2.3021507 -4.6777228 -0.6781256 0.2406814 0.0847281 external PRESSURE = -3.8204235 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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0.600E-04 -.527E-04 -.364E+02 -.371E+02 -.107E+02 0.383E+02 0.391E+02 0.121E+02 -.206E+01 -.196E+01 -.135E+01 -.327E-04 0.403E-04 -.400E-04 0.200E+02 -.241E+00 -.152E+02 -.225E+02 -.223E+01 0.191E+02 0.244E+01 0.243E+01 -.380E+01 0.413E-04 0.298E-04 0.298E-04 ----------------------------------------------------------------------------------------------- -.489E+01 -.644E+01 -.695E+01 0.426E-13 -.102E-12 0.355E-13 0.489E+01 0.644E+01 0.697E+01 0.193E-03 0.973E-03 0.133E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.82013 2.03011 5.02260 -0.185551 -0.114070 0.117895 5.64793 4.50389 4.38194 0.249947 -0.242401 -0.079907 3.20023 3.60823 6.48145 -0.126949 0.267098 0.214921 3.52148 5.92101 5.14126 -0.069082 0.055153 0.042138 3.39845 2.11619 5.85519 0.072410 -0.292278 -0.135668 6.09904 2.94499 4.56401 0.089940 0.056098 -0.022440 2.89043 5.22122 6.49117 0.086916 -0.174092 -0.012915 4.96413 5.97577 4.34596 0.020112 0.176284 0.101280 3.41224 1.14702 6.98972 0.064984 0.067391 -0.097161 2.31106 1.80256 4.88710 -0.037969 0.030439 0.035919 6.59052 2.46175 3.24757 0.006210 -0.081790 0.024767 7.14382 2.86391 5.62347 0.022766 0.021198 -0.044853 1.42082 5.42809 6.53649 -0.016259 0.057660 -0.140649 3.53922 5.80676 7.68949 0.056357 0.009476 0.091050 3.43649 8.98211 4.77879 0.057499 0.127235 -0.108804 4.69429 6.36734 2.94515 -0.067955 0.041430 -0.099763 5.92879 6.91274 4.99477 -0.167388 0.034724 0.038015 3.08179 8.63147 5.33446 -0.055988 -0.039554 0.076175 ----------------------------------------------------------------------------------- total drift: -0.008269 -0.001448 0.015102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2800553225 eV energy without entropy= -91.2944915643 energy(sigma->0) = -91.28486740 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.230 2.999 0.004 4.232 3 1.232 2.987 0.004 4.224 4 1.238 2.968 0.005 4.211 5 0.671 0.955 0.309 1.936 6 0.671 0.959 0.314 1.944 7 0.672 0.957 0.306 1.935 8 0.672 0.962 0.314 1.947 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.152 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 0.153 0.001 0.000 0.154 15 0.158 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.77 1.26 26.19 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 153.054 User time (sec): 152.286 System time (sec): 0.768 Elapsed time (sec): 153.231 Maximum memory used (kb): 887452. Average memory used (kb): N/A Minor page faults: 148780 Major page faults: 0 Voluntary context switches: 2327