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 06:59:53 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 0.475 0.228 0.496- 6 1.64 5 1.64 2 0.596 0.460 0.425- 8 1.64 6 1.65 3 0.309 0.349 0.676- 7 1.65 5 1.65 4 0.351 0.550 0.501- 8 1.65 7 1.65 5 0.335 0.216 0.581- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.299 0.453- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.291 0.511 0.650- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.496 0.590 0.433- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.344 0.099 0.672- 5 1.48 10 0.223 0.203 0.485- 5 1.49 11 0.660 0.233 0.328- 6 1.48 12 0.716 0.287 0.563- 6 1.49 13 0.147 0.550 0.649- 7 1.49 14 0.367 0.580 0.757- 7 1.49 15 0.342 0.922 0.503- 18 0.75 16 0.469 0.636 0.295- 8 1.48 17 0.559 0.693 0.520- 8 1.49 18 0.314 0.866 0.545- 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) 0.474806040 0.227876300 0.496194070 0.596448440 0.460350910 0.425084360 0.309197770 0.348922890 0.675550950 0.351371820 0.550450520 0.501145490 0.334776770 0.215911770 0.581274820 0.615782730 0.299309160 0.452988390 0.291081960 0.510714690 0.649530680 0.496057460 0.589878130 0.433224600 0.343550030 0.099397030 0.672087060 0.222704720 0.202753630 0.484588870 0.660100130 0.233121290 0.327686480 0.716123350 0.286856840 0.562626870 0.147350610 0.549616380 0.648772030 0.367150280 0.580016850 0.757396780 0.341702090 0.922182540 0.503312010 0.469141540 0.635620670 0.294929970 0.558712320 0.693445690 0.519625390 0.314027860 0.866092530 0.545038940 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) 0.47480604 0.22787630 0.49619407 0.59644844 0.46035091 0.42508436 0.30919777 0.34892289 0.67555095 0.35137182 0.55045052 0.50114549 0.33477677 0.21591177 0.58127482 0.61578273 0.29930916 0.45298839 0.29108196 0.51071469 0.64953068 0.49605746 0.58987813 0.43322460 0.34355003 0.09939703 0.67208706 0.22270472 0.20275363 0.48458887 0.66010013 0.23312129 0.32768648 0.71612335 0.28685684 0.56262687 0.14735061 0.54961638 0.64877203 0.36715028 0.58001685 0.75739678 0.34170209 0.92218254 0.50331201 0.46914154 0.63562067 0.29492997 0.55871232 0.69344569 0.51962539 0.31402786 0.86609253 0.54503894 position of ions in cartesian coordinates (Angst): 4.74806040 2.27876300 4.96194070 5.96448440 4.60350910 4.25084360 3.09197770 3.48922890 6.75550950 3.51371820 5.50450520 5.01145490 3.34776770 2.15911770 5.81274820 6.15782730 2.99309160 4.52988390 2.91081960 5.10714690 6.49530680 4.96057460 5.89878130 4.33224600 3.43550030 0.99397030 6.72087060 2.22704720 2.02753630 4.84588870 6.60100130 2.33121290 3.27686480 7.16123350 2.86856840 5.62626870 1.47350610 5.49616380 6.48772030 3.67150280 5.80016850 7.57396780 3.41702090 9.22182540 5.03312010 4.69141540 6.35620670 2.94929970 5.58712320 6.93445690 5.19625390 3.14027860 8.66092530 5.45038940 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4063 (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) : 0.3713162E+03 (-0.1432405E+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 = 1097.60614538 -Hartree energ DENC = -2888.98024627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15878595 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00201029 eigenvalues EBANDS = -270.19131041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.31618235 eV energy without entropy = 371.31819264 energy(sigma->0) = 371.31685245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3675142E+03 (-0.3555679E+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 = 1097.60614538 -Hartree energ DENC = -2888.98024627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15878595 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01226667 eigenvalues EBANDS = -637.71981006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80195966 eV energy without entropy = 3.78969299 energy(sigma->0) = 3.79787077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003510E+03 (-0.1000480E+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 = 1097.60614538 -Hartree energ DENC = -2888.98024627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15878595 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01528880 eigenvalues EBANDS = -738.07379929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.54900744 eV energy without entropy = -96.56429623 energy(sigma->0) = -96.55410370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4553849E+01 (-0.4541859E+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 = 1097.60614538 -Hartree energ DENC = -2888.98024627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15878595 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01934854 eigenvalues EBANDS = -742.63170778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.10285618 eV energy without entropy = -101.12220472 energy(sigma->0) = -101.10930569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9077486E-01 (-0.9072274E-01) number of electron 50.0000029 magnetization augmentation part 2.6922008 magnetization Broyden mixing: rms(total) = 0.22650E+01 rms(broyden)= 0.22641E+01 rms(prec ) = 0.27668E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -2888.98024627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15878595 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01901236 eigenvalues EBANDS = -742.72214645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19363103 eV energy without entropy = -101.21264339 energy(sigma->0) = -101.19996849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8611771E+01 (-0.3067146E+01) number of electron 50.0000023 magnetization augmentation part 2.1240261 magnetization Broyden mixing: rms(total) = 0.11860E+01 rms(broyden)= 0.11856E+01 rms(prec ) = 0.13179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1916 1.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -2990.37410386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96751004 PAW double counting = 3152.48892274 -3090.86804131 entropy T*S EENTRO = 0.01952222 eigenvalues EBANDS = -638.05696645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.58186004 eV energy without entropy = -92.60138226 energy(sigma->0) = -92.58836745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8506067E+00 (-0.1743978E+00) number of electron 50.0000024 magnetization augmentation part 2.0379125 magnetization Broyden mixing: rms(total) = 0.48003E+00 rms(broyden)= 0.47996E+00 rms(prec ) = 0.58352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 1.1167 1.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3016.75792584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13333794 PAW double counting = 4861.48972285 -4799.99023295 entropy T*S EENTRO = 0.01767820 eigenvalues EBANDS = -612.86513010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73125334 eV energy without entropy = -91.74893154 energy(sigma->0) = -91.73714607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3733001E+00 (-0.5454725E-01) number of electron 50.0000024 magnetization augmentation part 2.0585472 magnetization Broyden mixing: rms(total) = 0.16123E+00 rms(broyden)= 0.16121E+00 rms(prec ) = 0.22022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1945 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3032.25640777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42302792 PAW double counting = 5633.04977687 -5571.55905057 entropy T*S EENTRO = 0.01552754 eigenvalues EBANDS = -598.27212379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35795322 eV energy without entropy = -91.37348077 energy(sigma->0) = -91.36312907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8078469E-01 (-0.1306399E-01) number of electron 50.0000024 magnetization augmentation part 2.0594477 magnetization Broyden mixing: rms(total) = 0.42001E-01 rms(broyden)= 0.41980E-01 rms(prec ) = 0.84663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5742 2.4355 1.0928 1.0928 1.6757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3047.99401758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42276253 PAW double counting = 5933.31032417 -5871.87547386 entropy T*S EENTRO = 0.01496517 eigenvalues EBANDS = -583.39702555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27716853 eV energy without entropy = -91.29213371 energy(sigma->0) = -91.28215693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8651629E-02 (-0.3993666E-02) number of electron 50.0000024 magnetization augmentation part 2.0498845 magnetization Broyden mixing: rms(total) = 0.28533E-01 rms(broyden)= 0.28522E-01 rms(prec ) = 0.51992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6475 2.4817 2.4817 0.9587 1.1576 1.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3057.54946633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79434735 PAW double counting = 5946.59065839 -5885.16708046 entropy T*S EENTRO = 0.01539798 eigenvalues EBANDS = -574.19367040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26851691 eV energy without entropy = -91.28391488 energy(sigma->0) = -91.27364956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4308454E-02 (-0.1091619E-02) number of electron 50.0000024 magnetization augmentation part 2.0562802 magnetization Broyden mixing: rms(total) = 0.13802E-01 rms(broyden)= 0.13795E-01 rms(prec ) = 0.29508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 2.7548 1.9479 1.7599 0.9699 1.1665 1.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3059.17389872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72055393 PAW double counting = 5868.85346235 -5807.38597266 entropy T*S EENTRO = 0.01563555 eigenvalues EBANDS = -572.54390237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27282536 eV energy without entropy = -91.28846091 energy(sigma->0) = -91.27803721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3034706E-02 (-0.2493549E-03) number of electron 50.0000024 magnetization augmentation part 2.0556509 magnetization Broyden mixing: rms(total) = 0.88178E-02 rms(broyden)= 0.88171E-02 rms(prec ) = 0.18185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7952 3.6685 2.5658 2.0427 1.1459 1.1459 0.9793 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3062.08724080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82201681 PAW double counting = 5889.81380726 -5828.34614136 entropy T*S EENTRO = 0.01546511 eigenvalues EBANDS = -569.73506366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27586007 eV energy without entropy = -91.29132518 energy(sigma->0) = -91.28101510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3787271E-02 (-0.1359128E-03) number of electron 50.0000024 magnetization augmentation part 2.0549654 magnetization Broyden mixing: rms(total) = 0.54365E-02 rms(broyden)= 0.54349E-02 rms(prec ) = 0.97825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7512 3.7377 2.3997 2.1758 0.9382 1.1564 1.1564 1.2227 1.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3063.71949703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82688494 PAW double counting = 5881.91341104 -5820.44097381 entropy T*S EENTRO = 0.01548365 eigenvalues EBANDS = -568.11625270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27964734 eV energy without entropy = -91.29513098 energy(sigma->0) = -91.28480855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 802 total energy-change (2. order) :-0.3249353E-02 (-0.9439561E-04) number of electron 50.0000024 magnetization augmentation part 2.0553052 magnetization Broyden mixing: rms(total) = 0.47134E-02 rms(broyden)= 0.47111E-02 rms(prec ) = 0.72820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8433 5.0827 2.5417 2.3537 1.1230 1.1230 0.9159 1.0814 1.1841 1.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.17766613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82875947 PAW double counting = 5886.84538589 -5825.37449412 entropy T*S EENTRO = 0.01583588 eigenvalues EBANDS = -567.66201427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28289669 eV energy without entropy = -91.29873257 energy(sigma->0) = -91.28817532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1335167E-02 (-0.3518334E-04) number of electron 50.0000024 magnetization augmentation part 2.0542058 magnetization Broyden mixing: rms(total) = 0.36564E-02 rms(broyden)= 0.36552E-02 rms(prec ) = 0.52771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 5.7376 2.7313 2.1741 1.9422 1.1315 1.1315 0.9491 0.9491 0.9332 0.9332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.54384831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83917362 PAW double counting = 5892.44216167 -5830.97453627 entropy T*S EENTRO = 0.01575728 eigenvalues EBANDS = -567.30423641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28423186 eV energy without entropy = -91.29998913 energy(sigma->0) = -91.28948428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1049440E-02 (-0.2037564E-04) number of electron 50.0000024 magnetization augmentation part 2.0542794 magnetization Broyden mixing: rms(total) = 0.14584E-02 rms(broyden)= 0.14567E-02 rms(prec ) = 0.25093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9863 6.8067 3.1188 2.5261 2.0086 1.1664 1.1664 1.1187 0.9355 1.0036 0.9992 0.9992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.51111726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83133394 PAW double counting = 5889.21275303 -5827.74429489 entropy T*S EENTRO = 0.01567948 eigenvalues EBANDS = -567.33093217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28528130 eV energy without entropy = -91.30096077 energy(sigma->0) = -91.29050779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.8168951E-03 (-0.1078302E-04) number of electron 50.0000024 magnetization augmentation part 2.0547152 magnetization Broyden mixing: rms(total) = 0.12385E-02 rms(broyden)= 0.12378E-02 rms(prec ) = 0.17088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0018 7.0840 3.4210 2.5405 2.1968 1.6318 0.9928 0.9928 1.1473 1.1473 0.9784 0.9784 0.9110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.45282942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82706108 PAW double counting = 5887.92968529 -5826.45999855 entropy T*S EENTRO = 0.01565322 eigenvalues EBANDS = -567.38696639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28609819 eV energy without entropy = -91.30175141 energy(sigma->0) = -91.29131593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2843318E-03 (-0.2302643E-05) number of electron 50.0000024 magnetization augmentation part 2.0546652 magnetization Broyden mixing: rms(total) = 0.66790E-03 rms(broyden)= 0.66782E-03 rms(prec ) = 0.87677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1011 7.4883 4.3194 2.7158 2.5191 1.8505 1.0255 1.0255 1.1668 1.1668 1.1278 1.0671 0.9501 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.42882116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82580020 PAW double counting = 5886.85517114 -5825.38519913 entropy T*S EENTRO = 0.01568311 eigenvalues EBANDS = -567.41031327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28638252 eV energy without entropy = -91.30206564 energy(sigma->0) = -91.29161023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1237797E-03 (-0.2494627E-05) number of electron 50.0000024 magnetization augmentation part 2.0545099 magnetization Broyden mixing: rms(total) = 0.42384E-03 rms(broyden)= 0.42331E-03 rms(prec ) = 0.55222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0383 7.6159 4.4370 2.6223 2.4573 1.8972 1.0392 1.0392 1.1562 1.1562 1.2891 1.0095 1.0095 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.42459072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82600005 PAW double counting = 5887.35665154 -5825.88674113 entropy T*S EENTRO = 0.01570649 eigenvalues EBANDS = -567.41482910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28650630 eV energy without entropy = -91.30221279 energy(sigma->0) = -91.29174180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1534154E-04 (-0.1998697E-06) number of electron 50.0000024 magnetization augmentation part 2.0545270 magnetization Broyden mixing: rms(total) = 0.19827E-03 rms(broyden)= 0.19823E-03 rms(prec ) = 0.27535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0601 7.8361 4.6238 2.7510 2.4627 1.9525 1.4711 1.4711 1.0462 1.0462 1.1668 1.1668 1.0248 1.0248 0.9450 0.9124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.42520940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82613380 PAW double counting = 5887.62764306 -5826.15782450 entropy T*S EENTRO = 0.01568949 eigenvalues EBANDS = -567.41425067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28652165 eV energy without entropy = -91.30221114 energy(sigma->0) = -91.29175148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1980949E-04 (-0.4129994E-06) number of electron 50.0000024 magnetization augmentation part 2.0545484 magnetization Broyden mixing: rms(total) = 0.17055E-03 rms(broyden)= 0.17026E-03 rms(prec ) = 0.22255E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0607 7.9422 4.8676 2.8177 2.6610 1.9821 1.9821 1.0734 1.0734 1.1965 1.1965 1.1655 1.1655 1.0057 1.0057 0.9185 0.9185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.42530433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82616233 PAW double counting = 5887.58548874 -5826.11575601 entropy T*S EENTRO = 0.01567783 eigenvalues EBANDS = -567.41410658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28654146 eV energy without entropy = -91.30221929 energy(sigma->0) = -91.29176740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5230003E-05 (-0.7945107E-07) number of electron 50.0000024 magnetization augmentation part 2.0545484 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.60614538 -Hartree energ DENC = -3064.42610209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82618282 PAW double counting = 5887.72199440 -5826.25235077 entropy T*S EENTRO = 0.01568504 eigenvalues EBANDS = -567.41325265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28654669 eV energy without entropy = -91.30223172 energy(sigma->0) = -91.29177503 -------------------------------------------------------------------------------------------------------- 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 -79.7597 2 -79.7147 3 -79.6871 4 -79.7524 5 -93.1295 6 -93.1697 7 -93.1728 8 -93.1356 9 -39.6775 10 -39.6663 11 -39.6853 12 -39.6495 13 -39.7383 14 -39.7182 15 -40.5599 16 -39.7315 17 -39.6783 18 -40.5456 E-fermi : -5.7215 XC(G=0): -2.5781 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3498 2.00000 2 -23.8202 2.00000 3 -23.7961 2.00000 4 -23.2672 2.00000 5 -14.2435 2.00000 6 -13.0916 2.00000 7 -12.9895 2.00000 8 -11.0527 2.00000 9 -10.3585 2.00000 10 -9.6365 2.00000 11 -9.3641 2.00000 12 -9.3259 2.00000 13 -9.1871 2.00000 14 -9.0185 2.00000 15 -8.7423 2.00000 16 -8.6543 2.00000 17 -8.1158 2.00000 18 -7.6620 2.00000 19 -7.5465 2.00000 20 -7.2405 2.00000 21 -7.0432 2.00000 22 -6.8989 2.00000 23 -6.2725 2.00069 24 -6.1367 2.01243 25 -5.8796 1.97507 26 0.1808 0.00000 27 0.3595 0.00000 28 0.5328 0.00000 29 0.5972 0.00000 30 0.7333 0.00000 31 1.1616 0.00000 32 1.3859 0.00000 33 1.5182 0.00000 34 1.5503 0.00000 35 1.7703 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3502 2.00000 2 -23.8207 2.00000 3 -23.7965 2.00000 4 -23.2678 2.00000 5 -14.2437 2.00000 6 -13.0920 2.00000 7 -12.9898 2.00000 8 -11.0531 2.00000 9 -10.3571 2.00000 10 -9.6379 2.00000 11 -9.3641 2.00000 12 -9.3266 2.00000 13 -9.1894 2.00000 14 -9.0187 2.00000 15 -8.7415 2.00000 16 -8.6552 2.00000 17 -8.1160 2.00000 18 -7.6634 2.00000 19 -7.5479 2.00000 20 -7.2407 2.00000 21 -7.0442 2.00000 22 -6.8996 2.00000 23 -6.2724 2.00069 24 -6.1360 2.01256 25 -5.8848 1.98825 26 0.3053 0.00000 27 0.3310 0.00000 28 0.5008 0.00000 29 0.7204 0.00000 30 0.7996 0.00000 31 0.9366 0.00000 32 1.3013 0.00000 33 1.4821 0.00000 34 1.5235 0.00000 35 1.7481 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0.03283 -0.17947 -0.61199 Local -1884.92942 -3337.92222 -665.46125 129.98078 224.64746 1107.14655 n-local 14.96635 14.74800 15.77869 -0.74558 0.77474 1.01334 augment 7.40093 6.97312 7.89514 0.07777 0.13506 0.71560 Kinetic 746.72059 733.38241 761.16137 -0.19173 6.58041 22.02314 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8226985 -2.1957337 -3.0191785 0.1188572 -0.0501954 -0.2511347 in kB -4.5224636 -3.5179547 -4.8372593 0.1904303 -0.0804219 -0.4023624 external PRESSURE = -4.2925592 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 = -91.2865466855 eV energy without entropy= -91.3022317217 energy(sigma->0) = -91.29177503 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.981 0.004 4.219 2 1.236 2.975 0.005 4.215 3 1.240 2.963 0.006 4.208 4 1.240 2.965 0.006 4.210 5 0.674 0.957 0.305 1.935 6 0.671 0.953 0.308 1.932 7 0.675 0.957 0.300 1.931 8 0.675 0.960 0.307 1.941 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 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): 159.301 User time (sec): 158.449 System time (sec): 0.852 Elapsed time (sec): 159.440 Maximum memory used (kb): 886196. Average memory used (kb): N/A Minor page faults: 173721 Major page faults: 0 Voluntary context switches: 3236