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 05:18:30 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 0.487- 5 1.64 6 1.64 2 0.570 0.475 0.458- 6 1.62 8 1.62 3 0.305 0.354 0.654- 7 1.64 5 1.64 4 0.329 0.577 0.507- 7 1.66 8 1.71 5 0.332 0.218 0.565- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.607 0.317 0.456- 12 1.48 11 1.48 2 1.62 1 1.64 7 0.287 0.517 0.656- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.485 0.613 0.446- 16 1.48 17 1.50 2 1.62 4 1.71 9 0.338 0.106 0.661- 5 1.48 10 0.224 0.204 0.464- 5 1.49 11 0.659 0.285 0.321- 6 1.48 12 0.709 0.294 0.560- 6 1.48 13 0.146 0.547 0.693- 7 1.49 14 0.378 0.581 0.755- 7 1.49 15 0.391 0.814 0.526- 18 0.77 16 0.469 0.658 0.306- 8 1.48 17 0.582 0.707 0.511- 8 1.50 18 0.324 0.784 0.504- 15 0.77 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) 0.475853410 0.223831770 0.486746950 0.569881040 0.475056150 0.457875160 0.305438470 0.353780980 0.654110130 0.329441630 0.576934530 0.507322150 0.332153630 0.218285000 0.565244140 0.607306460 0.317304940 0.455832080 0.286681130 0.516818000 0.655694310 0.484584070 0.612729020 0.446120310 0.337711390 0.105567310 0.661278420 0.223742500 0.203618760 0.464371110 0.659056740 0.284588710 0.321125710 0.709410660 0.293991200 0.560315990 0.145652960 0.546681600 0.693346830 0.377867370 0.580692760 0.754690980 0.390824350 0.813925960 0.525500150 0.469112250 0.658342440 0.305892680 0.581718800 0.706595860 0.511497260 0.323649070 0.783772860 0.504093710 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) 0.47585341 0.22383177 0.48674695 0.56988104 0.47505615 0.45787516 0.30543847 0.35378098 0.65411013 0.32944163 0.57693453 0.50732215 0.33215363 0.21828500 0.56524414 0.60730646 0.31730494 0.45583208 0.28668113 0.51681800 0.65569431 0.48458407 0.61272902 0.44612031 0.33771139 0.10556731 0.66127842 0.22374250 0.20361876 0.46437111 0.65905674 0.28458871 0.32112571 0.70941066 0.29399120 0.56031599 0.14565296 0.54668160 0.69334683 0.37786737 0.58069276 0.75469098 0.39082435 0.81392596 0.52550015 0.46911225 0.65834244 0.30589268 0.58171880 0.70659586 0.51149726 0.32364907 0.78377286 0.50409371 position of ions in cartesian coordinates (Angst): 4.75853410 2.23831770 4.86746950 5.69881040 4.75056150 4.57875160 3.05438470 3.53780980 6.54110130 3.29441630 5.76934530 5.07322150 3.32153630 2.18285000 5.65244140 6.07306460 3.17304940 4.55832080 2.86681130 5.16818000 6.55694310 4.84584070 6.12729020 4.46120310 3.37711390 1.05567310 6.61278420 2.23742500 2.03618760 4.64371110 6.59056740 2.84588710 3.21125710 7.09410660 2.93991200 5.60315990 1.45652960 5.46681600 6.93346830 3.77867370 5.80692760 7.54690980 3.90824350 8.13925960 5.25500150 4.69112250 6.58342440 3.05892680 5.81718800 7.06595860 5.11497260 3.23649070 7.83772860 5.04093710 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3717312E+03 (-0.1435310E+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 = 1150.99463248 -Hartree energ DENC = -2941.10059046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48572336 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01085953 eigenvalues EBANDS = -271.36253001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.73119383 eV energy without entropy = 371.74205336 energy(sigma->0) = 371.73481367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3672597E+03 (-0.3552126E+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 = 1150.99463248 -Hartree energ DENC = -2941.10059046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48572336 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00511695 eigenvalues EBANDS = -638.63818112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.47151920 eV energy without entropy = 4.46640225 energy(sigma->0) = 4.46981355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1004665E+03 (-0.1001241E+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 = 1150.99463248 -Hartree energ DENC = -2941.10059046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48572336 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01633789 eigenvalues EBANDS = -739.11590714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.99498588 eV energy without entropy = -96.01132377 energy(sigma->0) = -96.00043184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4528898E+01 (-0.4517349E+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 = 1150.99463248 -Hartree energ DENC = -2941.10059046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48572336 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02455865 eigenvalues EBANDS = -743.65302562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.52388360 eV energy without entropy = -100.54844225 energy(sigma->0) = -100.53206982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8974496E-01 (-0.8969985E-01) number of electron 49.9999866 magnetization augmentation part 2.6949745 magnetization Broyden mixing: rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01 rms(prec ) = 0.27670E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -2941.10059046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48572336 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02417555 eigenvalues EBANDS = -743.74238749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.61362857 eV energy without entropy = -100.63780411 energy(sigma->0) = -100.62168708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8578972E+01 (-0.3056244E+01) number of electron 49.9999884 magnetization augmentation part 2.1298440 magnetization Broyden mixing: rms(total) = 0.11857E+01 rms(broyden)= 0.11853E+01 rms(prec ) = 0.13173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 1.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3042.72329951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.21948662 PAW double counting = 3155.43632688 -3093.81639118 entropy T*S EENTRO = 0.02004962 eigenvalues EBANDS = -638.80061264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.03465653 eV energy without entropy = -92.05470615 energy(sigma->0) = -92.04133974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8407328E+00 (-0.1740327E+00) number of electron 49.9999885 magnetization augmentation part 2.0402114 magnetization Broyden mixing: rms(total) = 0.48070E+00 rms(broyden)= 0.48063E+00 rms(prec ) = 0.58539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.1218 1.4289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3069.82178879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37070679 PAW double counting = 4874.33459189 -4812.84370673 entropy T*S EENTRO = 0.01716527 eigenvalues EBANDS = -612.88067585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19392375 eV energy without entropy = -91.21108902 energy(sigma->0) = -91.19964551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3780572E+00 (-0.5502541E-01) number of electron 49.9999885 magnetization augmentation part 2.0619910 magnetization Broyden mixing: rms(total) = 0.16488E+00 rms(broyden)= 0.16487E+00 rms(prec ) = 0.22570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 2.1890 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3085.46185431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.62354176 PAW double counting = 5625.72054691 -5564.23441476 entropy T*S EENTRO = 0.01487358 eigenvalues EBANDS = -598.10834338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81586652 eV energy without entropy = -90.83074010 energy(sigma->0) = -90.82082438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8819965E-01 (-0.1272998E-01) number of electron 49.9999885 magnetization augmentation part 2.0632579 magnetization Broyden mixing: rms(total) = 0.42109E-01 rms(broyden)= 0.42086E-01 rms(prec ) = 0.86805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 2.3888 1.0931 1.0931 1.5710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3101.75354961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63007657 PAW double counting = 5928.90970924 -5867.48043880 entropy T*S EENTRO = 0.01425917 eigenvalues EBANDS = -582.67750712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72766688 eV energy without entropy = -90.74192605 energy(sigma->0) = -90.73241993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1003982E-01 (-0.3725314E-02) number of electron 49.9999885 magnetization augmentation part 2.0544656 magnetization Broyden mixing: rms(total) = 0.28580E-01 rms(broyden)= 0.28570E-01 rms(prec ) = 0.54105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6609 2.5210 2.5210 0.9549 1.1537 1.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3110.94851233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98765015 PAW double counting = 5946.36646836 -5884.94870702 entropy T*S EENTRO = 0.01437084 eigenvalues EBANDS = -573.81868074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71762706 eV energy without entropy = -90.73199790 energy(sigma->0) = -90.72241734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4224847E-02 (-0.9741903E-03) number of electron 49.9999885 magnetization augmentation part 2.0602840 magnetization Broyden mixing: rms(total) = 0.14646E-01 rms(broyden)= 0.14639E-01 rms(prec ) = 0.30285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6120 2.7165 1.8310 1.8310 0.9688 1.1624 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3113.58033348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94824039 PAW double counting = 5864.94809138 -5803.48736445 entropy T*S EENTRO = 0.01441899 eigenvalues EBANDS = -571.19468841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72185191 eV energy without entropy = -90.73627090 energy(sigma->0) = -90.72665824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2760755E-02 (-0.2284892E-03) number of electron 49.9999885 magnetization augmentation part 2.0586860 magnetization Broyden mixing: rms(total) = 0.82508E-02 rms(broyden)= 0.82496E-02 rms(prec ) = 0.18962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7676 3.5644 2.4966 2.0803 1.1332 1.1332 0.9827 0.9827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3116.28910320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04714666 PAW double counting = 5889.03122032 -5827.57214369 entropy T*S EENTRO = 0.01427923 eigenvalues EBANDS = -568.58579566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72461266 eV energy without entropy = -90.73889190 energy(sigma->0) = -90.72937241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3969892E-02 (-0.1485352E-03) number of electron 49.9999885 magnetization augmentation part 2.0589359 magnetization Broyden mixing: rms(total) = 0.59599E-02 rms(broyden)= 0.59585E-02 rms(prec ) = 0.10634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7452 3.6050 2.3720 2.3720 0.9392 1.1423 1.1423 1.1942 1.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3117.99561395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04900197 PAW double counting = 5877.92619712 -5816.45824938 entropy T*S EENTRO = 0.01424621 eigenvalues EBANDS = -566.89394819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72858256 eV energy without entropy = -90.74282876 energy(sigma->0) = -90.73333129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3592592E-02 (-0.1089920E-03) number of electron 49.9999885 magnetization augmentation part 2.0583516 magnetization Broyden mixing: rms(total) = 0.43177E-02 rms(broyden)= 0.43146E-02 rms(prec ) = 0.71058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8835 5.3659 2.6778 2.2421 1.5233 1.1138 1.1138 0.9082 1.0031 1.0031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.68620268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05937611 PAW double counting = 5884.92033321 -5823.45618762 entropy T*S EENTRO = 0.01440825 eigenvalues EBANDS = -566.21368609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73217515 eV energy without entropy = -90.74658340 energy(sigma->0) = -90.73697790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1582830E-02 (-0.2982117E-04) number of electron 49.9999885 magnetization augmentation part 2.0577525 magnetization Broyden mixing: rms(total) = 0.39679E-02 rms(broyden)= 0.39671E-02 rms(prec ) = 0.56600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8794 5.8122 2.7370 2.3130 1.7981 1.1143 1.1143 0.9544 0.9544 0.9984 0.9984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.95611097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06151849 PAW double counting = 5887.43140024 -5825.96852059 entropy T*S EENTRO = 0.01437831 eigenvalues EBANDS = -565.94620713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73375798 eV energy without entropy = -90.74813629 energy(sigma->0) = -90.73855075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.1282924E-02 (-0.3881199E-04) number of electron 49.9999885 magnetization augmentation part 2.0580374 magnetization Broyden mixing: rms(total) = 0.17719E-02 rms(broyden)= 0.17691E-02 rms(prec ) = 0.27796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9997 6.8430 3.2076 2.5890 1.9738 1.1549 1.1549 1.1959 0.9728 0.8995 1.0024 1.0024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.94604177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05632933 PAW double counting = 5886.10039748 -5824.63653510 entropy T*S EENTRO = 0.01430462 eigenvalues EBANDS = -565.95327914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73504090 eV energy without entropy = -90.74934552 energy(sigma->0) = -90.73980911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7433370E-03 (-0.1057732E-04) number of electron 49.9999885 magnetization augmentation part 2.0583982 magnetization Broyden mixing: rms(total) = 0.15283E-02 rms(broyden)= 0.15278E-02 rms(prec ) = 0.20027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0173 7.0842 3.5413 2.4936 2.2591 1.6049 1.1385 1.1385 0.9258 1.0416 1.0416 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.86641833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05080080 PAW double counting = 5885.02700089 -5823.56251248 entropy T*S EENTRO = 0.01431927 eigenvalues EBANDS = -566.02875807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73578424 eV energy without entropy = -90.75010351 energy(sigma->0) = -90.74055733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.2837846E-03 (-0.3304130E-05) number of electron 49.9999885 magnetization augmentation part 2.0584612 magnetization Broyden mixing: rms(total) = 0.90991E-03 rms(broyden)= 0.90974E-03 rms(prec ) = 0.11823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0874 7.5089 4.2915 2.6742 2.4552 1.8264 1.0081 1.0081 1.1608 1.1608 1.0694 1.0694 0.9520 0.9520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.81658227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04801707 PAW double counting = 5883.81223387 -5822.34712176 entropy T*S EENTRO = 0.01432822 eigenvalues EBANDS = -566.07672682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73606802 eV energy without entropy = -90.75039625 energy(sigma->0) = -90.74084410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.1131535E-03 (-0.2461711E-05) number of electron 49.9999885 magnetization augmentation part 2.0582470 magnetization Broyden mixing: rms(total) = 0.32209E-03 rms(broyden)= 0.32120E-03 rms(prec ) = 0.44678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0160 7.5943 4.2781 2.6146 2.4367 1.8724 1.0084 1.0084 1.1829 1.1829 1.1126 1.1126 1.0386 0.9344 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.82240434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04908918 PAW double counting = 5884.64445783 -5823.17977893 entropy T*S EENTRO = 0.01434275 eigenvalues EBANDS = -566.07167134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73618118 eV energy without entropy = -90.75052393 energy(sigma->0) = -90.74096210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2419116E-04 (-0.4258130E-06) number of electron 49.9999885 magnetization augmentation part 2.0582427 magnetization Broyden mixing: rms(total) = 0.29886E-03 rms(broyden)= 0.29877E-03 rms(prec ) = 0.38808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0522 7.8431 4.6611 2.6799 2.6799 2.0567 1.7101 1.0246 1.0246 1.1454 1.1454 1.0798 1.0798 0.9148 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.82862614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04943970 PAW double counting = 5884.84281412 -5823.37820073 entropy T*S EENTRO = 0.01433622 eigenvalues EBANDS = -566.06575221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73620537 eV energy without entropy = -90.75054159 energy(sigma->0) = -90.74098411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1852872E-04 (-0.2815993E-06) number of electron 49.9999885 magnetization augmentation part 2.0582327 magnetization Broyden mixing: rms(total) = 0.22838E-03 rms(broyden)= 0.22832E-03 rms(prec ) = 0.28435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9951 7.8954 4.7027 2.7084 2.7084 1.9369 1.8437 1.1353 1.1353 1.0140 1.0140 0.9196 0.9196 1.0363 1.0363 0.9578 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.83172970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04959856 PAW double counting = 5884.75452400 -5823.28995525 entropy T*S EENTRO = 0.01433185 eigenvalues EBANDS = -566.06277703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73622390 eV energy without entropy = -90.75055575 energy(sigma->0) = -90.74100118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2219243E-05 (-0.5962093E-07) number of electron 49.9999885 magnetization augmentation part 2.0582327 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.99463248 -Hartree energ DENC = -3118.83276851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04959986 PAW double counting = 5884.74634489 -5823.28175898 entropy T*S EENTRO = 0.01433302 eigenvalues EBANDS = -566.06176007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73622612 eV energy without entropy = -90.75055914 energy(sigma->0) = -90.74100379 -------------------------------------------------------------------------------------------------------- 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 -79.6779 2 -79.7231 3 -79.6870 4 -79.5923 5 -93.0914 6 -93.0470 7 -93.1548 8 -93.2849 9 -39.6170 10 -39.6431 11 -39.6181 12 -39.6147 13 -39.7868 14 -39.6509 15 -40.6266 16 -39.7875 17 -39.6577 18 -40.7437 E-fermi : -5.6713 XC(G=0): -2.5603 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3277 2.00000 2 -23.8102 2.00000 3 -23.7182 2.00000 4 -23.1826 2.00000 5 -14.2707 2.00000 6 -13.2369 2.00000 7 -12.8355 2.00000 8 -11.0915 2.00000 9 -10.6849 2.00000 10 -9.7406 2.00000 11 -9.5873 2.00000 12 -9.3043 2.00000 13 -9.1865 2.00000 14 -8.8896 2.00000 15 -8.6544 2.00000 16 -8.4082 2.00000 17 -8.1984 2.00000 18 -7.5625 2.00000 19 -7.4386 2.00000 20 -7.1831 2.00000 21 -7.0316 2.00000 22 -6.5017 2.00000 23 -6.2254 2.00063 24 -6.1147 2.00746 25 -5.8296 1.97582 26 0.1546 0.00000 27 0.2505 0.00000 28 0.4478 0.00000 29 0.6259 0.00000 30 0.8705 0.00000 31 1.3203 0.00000 32 1.3996 0.00000 33 1.4647 0.00000 34 1.6020 0.00000 35 1.6242 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3281 2.00000 2 -23.8107 2.00000 3 -23.7187 2.00000 4 -23.1831 2.00000 5 -14.2709 2.00000 6 -13.2372 2.00000 7 -12.8359 2.00000 8 -11.0921 2.00000 9 -10.6847 2.00000 10 -9.7391 2.00000 11 -9.5881 2.00000 12 -9.3072 2.00000 13 -9.1874 2.00000 14 -8.8898 2.00000 15 -8.6541 2.00000 16 -8.4087 2.00000 17 -8.1983 2.00000 18 -7.5635 2.00000 19 -7.4397 2.00000 20 -7.1842 2.00000 21 -7.0324 2.00000 22 -6.5031 2.00000 23 -6.2258 2.00063 24 -6.1139 2.00757 25 -5.8339 1.98682 26 0.2129 0.00000 27 0.3531 0.00000 28 0.4325 0.00000 29 0.7195 0.00000 30 0.8147 0.00000 31 1.0815 0.00000 32 1.4024 0.00000 33 1.4976 0.00000 34 1.5722 0.00000 35 1.6872 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-205.19498 -0.06811 0.03712 -0.45220 Local -1919.08936 -3619.76129 -457.12058 147.31988 143.72671 1013.92509 n-local 15.29696 14.20369 15.25120 0.64205 -1.03054 0.05781 augment 7.31520 7.02836 8.04991 -0.06208 0.10302 0.54870 Kinetic 742.47105 735.25972 766.22694 -1.44682 1.21738 16.37830 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.8588432 1.3185351 -2.6306824 -1.8588435 0.3248631 0.6616563 in kB -7.7847285 2.1125270 -4.2148198 -2.9781969 0.5204882 1.0600908 external PRESSURE = -3.2956738 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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3.29442 5.76935 5.07322 0.853378 -0.048485 -0.209323 3.32154 2.18285 5.65244 -0.091050 -0.039377 0.134656 6.07306 3.17305 4.55832 0.079581 -0.284992 -0.081225 2.86681 5.16818 6.55694 0.159893 -0.043006 -0.020337 4.84584 6.12729 4.46120 -0.450398 -0.107354 0.163362 3.37711 1.05567 6.61278 -0.061346 -0.096863 0.006105 2.23743 2.03619 4.64371 0.003749 -0.035427 -0.009527 6.59057 2.84589 3.21126 0.011119 -0.140072 -0.121029 7.09411 2.93991 5.60316 0.097567 -0.057053 0.119670 1.45653 5.46682 6.93347 0.019130 0.046332 -0.279750 3.77867 5.80693 7.54691 0.052804 -0.152168 0.118545 3.90824 8.13926 5.25500 -0.460821 0.425516 -0.117548 4.69112 6.58342 3.05893 -0.243648 -0.089989 -0.050077 5.81719 7.06596 5.11497 -0.574426 0.095687 0.293340 3.23649 7.83773 5.04094 0.388291 0.634268 0.115088 ----------------------------------------------------------------------------------- total drift: 0.003687 -0.006352 0.019475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7362261171 eV energy without entropy= -90.7505591354 energy(sigma->0) = -90.74100379 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.218 2 1.233 3.000 0.004 4.237 3 1.235 2.978 0.005 4.217 4 1.244 2.939 0.006 4.188 5 0.673 0.959 0.310 1.942 6 0.673 0.969 0.319 1.961 7 0.673 0.957 0.301 1.931 8 0.672 0.936 0.291 1.899 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.153 0.001 0.000 0.155 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.138 User time (sec): 159.242 System time (sec): 0.896 Elapsed time (sec): 160.288 Maximum memory used (kb): 882332. Average memory used (kb): N/A Minor page faults: 176268 Major page faults: 0 Voluntary context switches: 2917