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 05:07:13 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 0.476 0.224 0.486- 6 1.63 5 1.65 2 0.570 0.475 0.455- 6 1.62 8 1.63 3 0.306 0.354 0.656- 7 1.64 5 1.64 4 0.329 0.576 0.507- 7 1.66 8 1.70 5 0.332 0.219 0.566- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.607 0.317 0.455- 11 1.48 12 1.48 2 1.62 1 1.63 7 0.286 0.517 0.656- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.484 0.612 0.446- 16 1.48 17 1.50 2 1.63 4 1.70 9 0.338 0.106 0.661- 5 1.48 10 0.224 0.204 0.464- 5 1.49 11 0.660 0.283 0.321- 6 1.48 12 0.709 0.294 0.561- 6 1.48 13 0.145 0.545 0.694- 7 1.49 14 0.377 0.581 0.755- 7 1.49 15 0.392 0.815 0.523- 18 0.76 16 0.469 0.658 0.306- 8 1.48 17 0.581 0.705 0.513- 8 1.50 18 0.324 0.783 0.506- 15 0.76 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) 0.476192080 0.224329250 0.486252900 0.570351420 0.474851520 0.454525640 0.305614200 0.354285590 0.655652370 0.329333150 0.576406950 0.507255140 0.331704470 0.219425800 0.565799200 0.607299050 0.316844850 0.455058040 0.286069000 0.517097810 0.656423740 0.484175500 0.612471590 0.446091170 0.337945330 0.105946740 0.660828610 0.223538410 0.204456790 0.464280170 0.660141000 0.282912330 0.320903450 0.709139120 0.294490870 0.560531100 0.145125760 0.545187670 0.694386340 0.376868750 0.581455140 0.755047340 0.391708930 0.815466030 0.522717380 0.469414600 0.658492090 0.305678370 0.581061940 0.705309430 0.513323060 0.324403230 0.783087390 0.506304040 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) 0.47619208 0.22432925 0.48625290 0.57035142 0.47485152 0.45452564 0.30561420 0.35428559 0.65565237 0.32933315 0.57640695 0.50725514 0.33170447 0.21942580 0.56579920 0.60729905 0.31684485 0.45505804 0.28606900 0.51709781 0.65642374 0.48417550 0.61247159 0.44609117 0.33794533 0.10594674 0.66082861 0.22353841 0.20445679 0.46428017 0.66014100 0.28291233 0.32090345 0.70913912 0.29449087 0.56053110 0.14512576 0.54518767 0.69438634 0.37686875 0.58145514 0.75504734 0.39170893 0.81546603 0.52271738 0.46941460 0.65849209 0.30567837 0.58106194 0.70530943 0.51332306 0.32440323 0.78308739 0.50630404 position of ions in cartesian coordinates (Angst): 4.76192080 2.24329250 4.86252900 5.70351420 4.74851520 4.54525640 3.05614200 3.54285590 6.55652370 3.29333150 5.76406950 5.07255140 3.31704470 2.19425800 5.65799200 6.07299050 3.16844850 4.55058040 2.86069000 5.17097810 6.56423740 4.84175500 6.12471590 4.46091170 3.37945330 1.05946740 6.60828610 2.23538410 2.04456790 4.64280170 6.60141000 2.82912330 3.20903450 7.09139120 2.94490870 5.60531100 1.45125760 5.45187670 6.94386340 3.76868750 5.81455140 7.55047340 3.91708930 8.15466030 5.22717380 4.69414600 6.58492090 3.05678370 5.81061940 7.05309430 5.13323060 3.24403230 7.83087390 5.06304040 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1342 Maximum index for augmentation-charges 4068 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3714451E+03 (-0.1435099E+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 = 1145.70205915 -Hartree energ DENC = -2936.23116177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46386693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01395486 eigenvalues EBANDS = -271.20054898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.44507848 eV energy without entropy = 371.45903333 energy(sigma->0) = 371.44973010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3675328E+03 (-0.3555003E+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 = 1145.70205915 -Hartree energ DENC = -2936.23116177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46386693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00471588 eigenvalues EBANDS = -638.75206335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.91223484 eV energy without entropy = 3.90751896 energy(sigma->0) = 3.91066288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9995748E+02 (-0.9961582E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -2936.23116177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46386693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01535803 eigenvalues EBANDS = -738.72018684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.04524650 eV energy without entropy = -96.06060453 energy(sigma->0) = -96.05036584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4479335E+01 (-0.4467613E+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 = 1145.70205915 -Hartree energ DENC = -2936.23116177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46386693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02172243 eigenvalues EBANDS = -743.20588640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.52458166 eV energy without entropy = -100.54630409 energy(sigma->0) = -100.53182247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8840374E-01 (-0.8836147E-01) number of electron 49.9999798 magnetization augmentation part 2.6937790 magnetization Broyden mixing: rms(total) = 0.22635E+01 rms(broyden)= 0.22626E+01 rms(prec ) = 0.27636E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -2936.23116177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46386693 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02138039 eigenvalues EBANDS = -743.29394810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.61298540 eV energy without entropy = -100.63436578 energy(sigma->0) = -100.62011219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8564948E+01 (-0.3055924E+01) number of electron 49.9999826 magnetization augmentation part 2.1278777 magnetization Broyden mixing: rms(total) = 0.11841E+01 rms(broyden)= 0.11837E+01 rms(prec ) = 0.13156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 1.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3037.72066587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.19531466 PAW double counting = 3150.19292679 -3088.56912239 entropy T*S EENTRO = 0.01782405 eigenvalues EBANDS = -638.50152534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.04803776 eV energy without entropy = -92.06586180 energy(sigma->0) = -92.05397911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8385928E+00 (-0.1726049E+00) number of electron 49.9999829 magnetization augmentation part 2.0388731 magnetization Broyden mixing: rms(total) = 0.48085E+00 rms(broyden)= 0.48078E+00 rms(prec ) = 0.58566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.1206 1.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3064.59271752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.33526028 PAW double counting = 4858.85451957 -4797.35607701 entropy T*S EENTRO = 0.01508584 eigenvalues EBANDS = -612.80272645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20944493 eV energy without entropy = -91.22453077 energy(sigma->0) = -91.21447354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3783012E+00 (-0.5543311E-01) number of electron 49.9999828 magnetization augmentation part 2.0606373 magnetization Broyden mixing: rms(total) = 0.16475E+00 rms(broyden)= 0.16474E+00 rms(prec ) = 0.22550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.1858 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3080.22099903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59121752 PAW double counting = 5608.91719348 -5547.42294654 entropy T*S EENTRO = 0.01332216 eigenvalues EBANDS = -598.04614168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83114376 eV energy without entropy = -90.84446591 energy(sigma->0) = -90.83558447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8771920E-01 (-0.1267993E-01) number of electron 49.9999829 magnetization augmentation part 2.0617506 magnetization Broyden mixing: rms(total) = 0.42201E-01 rms(broyden)= 0.42177E-01 rms(prec ) = 0.86803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 2.3864 1.0921 1.0921 1.5598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3096.46953559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59619440 PAW double counting = 5907.99665487 -5846.55930609 entropy T*S EENTRO = 0.01290799 eigenvalues EBANDS = -582.65755048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74342456 eV energy without entropy = -90.75633255 energy(sigma->0) = -90.74772722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1008871E-01 (-0.3654482E-02) number of electron 49.9999829 magnetization augmentation part 2.0531043 magnetization Broyden mixing: rms(total) = 0.28397E-01 rms(broyden)= 0.28387E-01 rms(prec ) = 0.54048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6514 2.5063 2.5063 0.9492 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3105.57685292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95199248 PAW double counting = 5925.75954427 -5864.33354223 entropy T*S EENTRO = 0.01293928 eigenvalues EBANDS = -573.88462707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73333585 eV energy without entropy = -90.74627513 energy(sigma->0) = -90.73764894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.4048599E-02 (-0.9167619E-03) number of electron 49.9999829 magnetization augmentation part 2.0585805 magnetization Broyden mixing: rms(total) = 0.14109E-01 rms(broyden)= 0.14103E-01 rms(prec ) = 0.30052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6082 2.7025 1.9979 1.6640 0.9665 1.1590 1.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3108.27930985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91859830 PAW double counting = 5846.48418010 -5785.01657265 entropy T*S EENTRO = 0.01294255 eigenvalues EBANDS = -571.19443324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73738445 eV energy without entropy = -90.75032700 energy(sigma->0) = -90.74169863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2879519E-02 (-0.2130588E-03) number of electron 49.9999829 magnetization augmentation part 2.0572998 magnetization Broyden mixing: rms(total) = 0.82521E-02 rms(broyden)= 0.82511E-02 rms(prec ) = 0.18923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7561 3.5152 2.5081 2.0571 1.1278 1.1278 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3110.93806379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01181286 PAW double counting = 5867.80248758 -5806.33502997 entropy T*S EENTRO = 0.01285758 eigenvalues EBANDS = -568.63153857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74026396 eV energy without entropy = -90.75312154 energy(sigma->0) = -90.74454982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3893576E-02 (-0.1422675E-03) number of electron 49.9999829 magnetization augmentation part 2.0577373 magnetization Broyden mixing: rms(total) = 0.62552E-02 rms(broyden)= 0.62538E-02 rms(prec ) = 0.10976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7405 3.5987 2.3592 2.3592 0.9384 1.1344 1.1344 1.2000 1.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3112.61173969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01393099 PAW double counting = 5856.98360588 -5795.50764520 entropy T*S EENTRO = 0.01284124 eigenvalues EBANDS = -566.97236111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74415754 eV energy without entropy = -90.75699879 energy(sigma->0) = -90.74843796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3541090E-02 (-0.1167298E-03) number of electron 49.9999829 magnetization augmentation part 2.0564204 magnetization Broyden mixing: rms(total) = 0.42569E-02 rms(broyden)= 0.42530E-02 rms(prec ) = 0.70910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8584 5.2319 2.6563 2.2661 1.4271 1.1122 1.1122 0.8845 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.40766905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03005185 PAW double counting = 5865.73648861 -5804.26529055 entropy T*S EENTRO = 0.01293715 eigenvalues EBANDS = -566.19142699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74769863 eV energy without entropy = -90.76063578 energy(sigma->0) = -90.75201101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1585422E-02 (-0.2591548E-04) number of electron 49.9999829 magnetization augmentation part 2.0561374 magnetization Broyden mixing: rms(total) = 0.40909E-02 rms(broyden)= 0.40905E-02 rms(prec ) = 0.58147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 5.8507 2.7315 2.3166 1.8030 1.1091 1.1091 0.9401 0.9401 0.9943 0.9943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.63099974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02908447 PAW double counting = 5866.92943194 -5805.45847203 entropy T*S EENTRO = 0.01292268 eigenvalues EBANDS = -565.96846173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74928405 eV energy without entropy = -90.76220673 energy(sigma->0) = -90.75359161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1352585E-02 (-0.3645404E-04) number of electron 49.9999829 magnetization augmentation part 2.0565699 magnetization Broyden mixing: rms(total) = 0.17577E-02 rms(broyden)= 0.17551E-02 rms(prec ) = 0.27741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0004 6.8157 3.1989 2.6043 1.9690 1.1514 1.1514 1.2291 0.9674 0.8965 1.0105 1.0105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.61987055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02355351 PAW double counting = 5865.63228778 -5804.16067415 entropy T*S EENTRO = 0.01289150 eigenvalues EBANDS = -565.97603507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75063664 eV energy without entropy = -90.76352814 energy(sigma->0) = -90.75493380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7908930E-03 (-0.1194315E-04) number of electron 49.9999829 magnetization augmentation part 2.0570363 magnetization Broyden mixing: rms(total) = 0.14082E-02 rms(broyden)= 0.14075E-02 rms(prec ) = 0.18457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9788 7.0582 3.4312 2.5514 2.1045 1.4451 1.1351 1.1351 0.9265 1.0066 1.0066 0.9728 0.9728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.53148010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01725262 PAW double counting = 5864.30424813 -5802.83174315 entropy T*S EENTRO = 0.01290441 eigenvalues EBANDS = -566.05981978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75142753 eV energy without entropy = -90.76433194 energy(sigma->0) = -90.75572900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2247251E-03 (-0.2141042E-05) number of electron 49.9999829 magnetization augmentation part 2.0570415 magnetization Broyden mixing: rms(total) = 0.83722E-03 rms(broyden)= 0.83712E-03 rms(prec ) = 0.10939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0596 7.4850 4.0548 2.5641 2.5641 1.7718 1.0206 1.0206 1.1545 1.1545 1.0442 1.0442 0.9480 0.9480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.50161040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01554218 PAW double counting = 5863.69883882 -5802.22614046 entropy T*S EENTRO = 0.01290682 eigenvalues EBANDS = -566.08839957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75165226 eV energy without entropy = -90.76455907 energy(sigma->0) = -90.75595453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) :-0.1492473E-03 (-0.2434973E-05) number of electron 49.9999829 magnetization augmentation part 2.0568587 magnetization Broyden mixing: rms(total) = 0.28088E-03 rms(broyden)= 0.28042E-03 rms(prec ) = 0.40154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9971 7.5595 4.2032 2.5725 2.4830 1.8197 1.0544 1.0544 1.0615 0.9644 0.8838 1.1073 1.1073 1.0445 1.0445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.49164558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01563222 PAW double counting = 5864.13184634 -5802.65928135 entropy T*S EENTRO = 0.01291067 eigenvalues EBANDS = -566.09847414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75180150 eV energy without entropy = -90.76471217 energy(sigma->0) = -90.75610506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1786750E-04 (-0.1777240E-06) number of electron 49.9999829 magnetization augmentation part 2.0568377 magnetization Broyden mixing: rms(total) = 0.14235E-03 rms(broyden)= 0.14229E-03 rms(prec ) = 0.23325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0885 7.8134 4.7178 2.7342 2.7342 2.2338 1.8114 1.0188 1.0188 1.1697 1.1697 1.0782 1.0782 0.9134 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.49793549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01604797 PAW double counting = 5864.35371292 -5802.88119029 entropy T*S EENTRO = 0.01290921 eigenvalues EBANDS = -566.09257404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75181937 eV energy without entropy = -90.76472858 energy(sigma->0) = -90.75612244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.3250230E-04 (-0.5296931E-06) number of electron 49.9999829 magnetization augmentation part 2.0568291 magnetization Broyden mixing: rms(total) = 0.19899E-03 rms(broyden)= 0.19887E-03 rms(prec ) = 0.25870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0216 7.8743 4.8826 2.8901 2.5589 2.0814 1.8371 1.0702 1.0702 1.1392 1.1392 0.9942 0.9942 0.9298 0.9298 0.9770 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.50501199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01643701 PAW double counting = 5864.35624279 -5802.88380887 entropy T*S EENTRO = 0.01290848 eigenvalues EBANDS = -566.08582963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75185187 eV energy without entropy = -90.76476035 energy(sigma->0) = -90.75615470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6559071E-06 (-0.7568507E-07) number of electron 49.9999829 magnetization augmentation part 2.0568291 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.70205915 -Hartree energ DENC = -3113.50749953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01654500 PAW double counting = 5864.44756374 -5802.97515822 entropy T*S EENTRO = 0.01290972 eigenvalues EBANDS = -566.08342360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75185253 eV energy without entropy = -90.76476225 energy(sigma->0) = -90.75615577 -------------------------------------------------------------------------------------------------------- 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 -79.6575 2 -79.6756 3 -79.7421 4 -79.6199 5 -93.1370 6 -93.0001 7 -93.1967 8 -93.2720 9 -39.6398 10 -39.6648 11 -39.5654 12 -39.5500 13 -39.8525 14 -39.7010 15 -40.6423 16 -39.7572 17 -39.6477 18 -40.7670 E-fermi : -5.6435 XC(G=0): -2.5612 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3166 2.00000 2 -23.8169 2.00000 3 -23.7063 2.00000 4 -23.1887 2.00000 5 -14.2569 2.00000 6 -13.2426 2.00000 7 -12.8318 2.00000 8 -11.0888 2.00000 9 -10.7003 2.00000 10 -9.7350 2.00000 11 -9.5926 2.00000 12 -9.2889 2.00000 13 -9.2042 2.00000 14 -8.8808 2.00000 15 -8.6544 2.00000 16 -8.4046 2.00000 17 -8.1810 2.00000 18 -7.5733 2.00000 19 -7.4591 2.00000 20 -7.1819 2.00000 21 -7.0309 2.00000 22 -6.5213 2.00000 23 -6.2375 2.00022 24 -6.1268 2.00333 25 -5.8050 1.98389 26 0.1577 0.00000 27 0.2338 0.00000 28 0.4200 0.00000 29 0.6313 0.00000 30 0.8830 0.00000 31 1.3330 0.00000 32 1.3904 0.00000 33 1.4759 0.00000 34 1.6019 0.00000 35 1.6239 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3170 2.00000 2 -23.8175 2.00000 3 -23.7068 2.00000 4 -23.1892 2.00000 5 -14.2570 2.00000 6 -13.2429 2.00000 7 -12.8322 2.00000 8 -11.0894 2.00000 9 -10.7001 2.00000 10 -9.7334 2.00000 11 -9.5935 2.00000 12 -9.2920 2.00000 13 -9.2050 2.00000 14 -8.8811 2.00000 15 -8.6539 2.00000 16 -8.4051 2.00000 17 -8.1812 2.00000 18 -7.5742 2.00000 19 -7.4603 2.00000 20 -7.1828 2.00000 21 -7.0318 2.00000 22 -6.5227 2.00000 23 -6.2375 2.00022 24 -6.1269 2.00333 25 -5.8089 1.99318 26 0.2017 0.00000 27 0.3506 0.00000 28 0.4135 0.00000 29 0.7201 0.00000 30 0.8110 0.00000 31 1.1002 0.00000 32 1.3915 0.00000 33 1.5009 0.00000 34 1.5811 0.00000 35 1.6914 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-205.15020 -0.06916 0.02842 -0.46934 Local -1908.05183 -3601.51651 -475.75288 148.74045 143.40365 1021.53634 n-local 15.26364 14.19553 15.17353 0.67167 -0.80345 0.07507 augment 7.29857 7.02712 8.05129 -0.05461 0.07916 0.57082 Kinetic 742.15614 735.20725 766.03446 -1.54110 1.08465 17.07930 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.9976662 1.4260183 -3.1419960 -1.6745818 0.3566000 0.8806584 in kB -8.0071474 2.2847342 -5.0340348 -2.6829770 0.5713365 1.4109709 external PRESSURE = -3.5854827 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7518525285 eV energy without entropy= -90.7647622526 energy(sigma->0) = -90.75615577 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.233 2.998 0.004 4.236 3 1.235 2.978 0.005 4.218 4 1.244 2.937 0.006 4.187 5 0.672 0.953 0.305 1.930 6 0.673 0.971 0.322 1.966 7 0.673 0.957 0.300 1.930 8 0.672 0.935 0.291 1.898 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.153 0.001 0.000 0.155 -------------------------------------------------- tot 9.17 15.71 1.24 26.12 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.831 User time (sec): 159.075 System time (sec): 0.756 Elapsed time (sec): 159.986 Maximum memory used (kb): 897148. Average memory used (kb): N/A Minor page faults: 143689 Major page faults: 0 Voluntary context switches: 2493