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 04:41:53 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 0.472 0.217 0.494- 6 1.64 5 1.64 2 0.568 0.452 0.401- 8 1.64 6 1.65 3 0.323 0.349 0.678- 5 1.65 7 1.65 4 0.374 0.579 0.543- 8 1.64 7 1.65 5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.336 0.097 0.672- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.705 0.302 0.556- 6 1.49 13 0.154 0.541 0.659- 7 1.49 14 0.355 0.568 0.799- 7 1.49 15 0.319 0.904 0.425- 18 0.75 16 0.474 0.677 0.332- 8 1.48 17 0.615 0.665 0.534- 8 1.49 18 0.289 0.856 0.474- 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) 0.472092250 0.216693940 0.493948790 0.567849410 0.452425200 0.400742750 0.323229600 0.349181520 0.678168450 0.374453000 0.578500290 0.542612990 0.333622440 0.215654420 0.582557260 0.605575670 0.298413590 0.444537030 0.299003060 0.511938160 0.673166720 0.510288340 0.597697390 0.451846400 0.335802490 0.096957320 0.671560880 0.218286920 0.212918280 0.488182840 0.659490120 0.229135620 0.324979770 0.704555080 0.302208820 0.556114960 0.153954120 0.540659330 0.659033960 0.355349660 0.568248630 0.798533800 0.319172160 0.904065670 0.425307050 0.474080380 0.676607100 0.331863730 0.614668970 0.665347050 0.533720790 0.288612430 0.855865600 0.474179530 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) 0.47209225 0.21669394 0.49394879 0.56784941 0.45242520 0.40074275 0.32322960 0.34918152 0.67816845 0.37445300 0.57850029 0.54261299 0.33362244 0.21565442 0.58255726 0.60557567 0.29841359 0.44453703 0.29900306 0.51193816 0.67316672 0.51028834 0.59769739 0.45184640 0.33580249 0.09695732 0.67156088 0.21828692 0.21291828 0.48818284 0.65949012 0.22913562 0.32497977 0.70455508 0.30220882 0.55611496 0.15395412 0.54065933 0.65903396 0.35534966 0.56824863 0.79853380 0.31917216 0.90406567 0.42530705 0.47408038 0.67660710 0.33186373 0.61466897 0.66534705 0.53372079 0.28861243 0.85586560 0.47417953 position of ions in cartesian coordinates (Angst): 4.72092250 2.16693940 4.93948790 5.67849410 4.52425200 4.00742750 3.23229600 3.49181520 6.78168450 3.74453000 5.78500290 5.42612990 3.33622440 2.15654420 5.82557260 6.05575670 2.98413590 4.44537030 2.99003060 5.11938160 6.73166720 5.10288340 5.97697390 4.51846400 3.35802490 0.96957320 6.71560880 2.18286920 2.12918280 4.88182840 6.59490120 2.29135620 3.24979770 7.04555080 3.02208820 5.56114960 1.53954120 5.40659330 6.59033960 3.55349660 5.68248630 7.98533800 3.19172160 9.04065670 4.25307050 4.74080380 6.76607100 3.31863730 6.14668970 6.65347050 5.33720790 2.88612430 8.55865600 4.74179530 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 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 : 624 total energy-change (2. order) : 0.3740050E+03 (-0.1428047E+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 = 1067.13277335 -Hartree energ DENC = -2858.82461465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04615614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01915961 eigenvalues EBANDS = -267.09326046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.00503197 eV energy without entropy = 373.98587237 energy(sigma->0) = 373.99864544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707811E+03 (-0.3580328E+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 = 1067.13277335 -Hartree energ DENC = -2858.82461465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04615614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146298 eigenvalues EBANDS = -637.85670528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.22389053 eV energy without entropy = 3.22242755 energy(sigma->0) = 3.22340287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9994262E+02 (-0.9961133E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -2858.82461465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04615614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01456089 eigenvalues EBANDS = -737.81242037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.71872666 eV energy without entropy = -96.73328755 energy(sigma->0) = -96.72358029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4534447E+01 (-0.4523932E+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 = 1067.13277335 -Hartree energ DENC = -2858.82461465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04615614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01832286 eigenvalues EBANDS = -742.35062931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25317362 eV energy without entropy = -101.27149648 energy(sigma->0) = -101.25928124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8896319E-01 (-0.8892307E-01) number of electron 49.9999981 magnetization augmentation part 2.6995048 magnetization Broyden mixing: rms(total) = 0.22678E+01 rms(broyden)= 0.22669E+01 rms(prec ) = 0.27715E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -2858.82461465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04615614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01795320 eigenvalues EBANDS = -742.43922284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34213681 eV energy without entropy = -101.36009001 energy(sigma->0) = -101.34812121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8662554E+01 (-0.3094943E+01) number of electron 49.9999981 magnetization augmentation part 2.1303595 magnetization Broyden mixing: rms(total) = 0.11903E+01 rms(broyden)= 0.11899E+01 rms(prec ) = 0.13228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 1.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -2960.77075203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88605888 PAW double counting = 3153.32861505 -3091.71907080 entropy T*S EENTRO = 0.01772210 eigenvalues EBANDS = -637.19008058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67958285 eV energy without entropy = -92.69730494 energy(sigma->0) = -92.68549021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8697544E+00 (-0.1714746E+00) number of electron 49.9999981 magnetization augmentation part 2.0449893 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00 rms(prec ) = 0.58338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1119 1.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -2987.01712933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06254474 PAW double counting = 4864.56918312 -4803.08286065 entropy T*S EENTRO = 0.01550315 eigenvalues EBANDS = -612.12499399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80982842 eV energy without entropy = -91.82533157 energy(sigma->0) = -91.81499614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763482E+00 (-0.5465212E-01) number of electron 49.9999982 magnetization augmentation part 2.0637347 magnetization Broyden mixing: rms(total) = 0.16262E+00 rms(broyden)= 0.16261E+00 rms(prec ) = 0.22156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 2.1933 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3002.68475472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37119032 PAW double counting = 5634.09556314 -5572.62139271 entropy T*S EENTRO = 0.01414032 eigenvalues EBANDS = -597.37615107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43348019 eV energy without entropy = -91.44762050 energy(sigma->0) = -91.43819362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8145372E-01 (-0.1308619E-01) number of electron 49.9999982 magnetization augmentation part 2.0658695 magnetization Broyden mixing: rms(total) = 0.42393E-01 rms(broyden)= 0.42372E-01 rms(prec ) = 0.85282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 2.4308 1.0957 1.0957 1.6775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3018.41553492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37424354 PAW double counting = 5933.36644856 -5871.94543098 entropy T*S EENTRO = 0.01410270 eigenvalues EBANDS = -582.51377991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35202647 eV energy without entropy = -91.36612917 energy(sigma->0) = -91.35672737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8395087E-02 (-0.4380499E-02) number of electron 49.9999982 magnetization augmentation part 2.0553951 magnetization Broyden mixing: rms(total) = 0.29832E-01 rms(broyden)= 0.29820E-01 rms(prec ) = 0.52898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 2.4741 2.4741 0.9458 1.1556 1.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3028.19910783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75842357 PAW double counting = 5945.22419024 -5883.81810459 entropy T*S EENTRO = 0.01446451 eigenvalues EBANDS = -573.09142184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34363138 eV energy without entropy = -91.35809590 energy(sigma->0) = -91.34845289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4347567E-02 (-0.1162652E-02) number of electron 49.9999982 magnetization augmentation part 2.0620444 magnetization Broyden mixing: rms(total) = 0.13261E-01 rms(broyden)= 0.13254E-01 rms(prec ) = 0.29253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6566 2.7915 1.9387 1.9387 0.9502 1.1602 1.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3029.52713480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67388945 PAW double counting = 5867.27247022 -5805.82142391 entropy T*S EENTRO = 0.01441363 eigenvalues EBANDS = -571.72811809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34797895 eV energy without entropy = -91.36239258 energy(sigma->0) = -91.35278349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3250651E-02 (-0.2895755E-03) number of electron 49.9999982 magnetization augmentation part 2.0628297 magnetization Broyden mixing: rms(total) = 0.11081E-01 rms(broyden)= 0.11079E-01 rms(prec ) = 0.19282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7499 3.4659 2.5225 2.0036 1.1450 1.1450 0.9836 0.9836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3032.48549138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76889640 PAW double counting = 5882.73586078 -5821.28029695 entropy T*S EENTRO = 0.01436844 eigenvalues EBANDS = -568.87249144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35122960 eV energy without entropy = -91.36559804 energy(sigma->0) = -91.35601908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.3469861E-02 (-0.1221143E-03) number of electron 49.9999982 magnetization augmentation part 2.0607816 magnetization Broyden mixing: rms(total) = 0.42854E-02 rms(broyden)= 0.42831E-02 rms(prec ) = 0.89906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8247 4.2662 2.5395 2.1550 0.9410 1.2367 1.1174 1.1708 1.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.01687314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78183947 PAW double counting = 5882.44311529 -5820.98794076 entropy T*S EENTRO = 0.01442310 eigenvalues EBANDS = -567.35718797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35469946 eV energy without entropy = -91.36912257 energy(sigma->0) = -91.35950716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3108607E-02 (-0.6449026E-04) number of electron 49.9999982 magnetization augmentation part 2.0598680 magnetization Broyden mixing: rms(total) = 0.37073E-02 rms(broyden)= 0.37047E-02 rms(prec ) = 0.60223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8903 5.3522 2.6652 2.2672 1.4238 0.9254 1.1172 1.1172 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.69754163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79122526 PAW double counting = 5888.85788321 -5827.40437670 entropy T*S EENTRO = 0.01446329 eigenvalues EBANDS = -566.68738603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35780807 eV energy without entropy = -91.37227135 energy(sigma->0) = -91.36262916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1602935E-02 (-0.1560257E-04) number of electron 49.9999982 magnetization augmentation part 2.0595969 magnetization Broyden mixing: rms(total) = 0.32927E-02 rms(broyden)= 0.32923E-02 rms(prec ) = 0.47305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9969 6.3333 2.8782 2.3605 1.9760 1.1690 1.1690 0.9443 0.9443 1.0970 1.0970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.87980508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79378818 PAW double counting = 5889.94191254 -5828.48946502 entropy T*S EENTRO = 0.01444280 eigenvalues EBANDS = -566.50820897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35941100 eV energy without entropy = -91.37385381 energy(sigma->0) = -91.36422527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1428440E-02 (-0.3152235E-04) number of electron 49.9999982 magnetization augmentation part 2.0607736 magnetization Broyden mixing: rms(total) = 0.17242E-02 rms(broyden)= 0.17219E-02 rms(prec ) = 0.24832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0364 6.8948 3.2619 2.5744 1.9887 1.3258 1.1578 1.1578 0.9447 0.9447 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.75764152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78034991 PAW double counting = 5883.98779893 -5822.53283028 entropy T*S EENTRO = 0.01442365 eigenvalues EBANDS = -566.62086468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36083944 eV energy without entropy = -91.37526309 energy(sigma->0) = -91.36564733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.4351269E-03 (-0.7646381E-05) number of electron 49.9999982 magnetization augmentation part 2.0607921 magnetization Broyden mixing: rms(total) = 0.12739E-02 rms(broyden)= 0.12734E-02 rms(prec ) = 0.16556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0283 7.0282 3.5349 2.6689 2.2852 1.7089 1.0769 1.0769 1.1010 1.1010 0.8986 0.9295 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.77081555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78081278 PAW double counting = 5884.70317372 -5823.24863691 entropy T*S EENTRO = 0.01444155 eigenvalues EBANDS = -566.60817470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36127457 eV energy without entropy = -91.37571612 energy(sigma->0) = -91.36608842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2225457E-03 (-0.3472588E-05) number of electron 49.9999982 magnetization augmentation part 2.0606537 magnetization Broyden mixing: rms(total) = 0.97837E-03 rms(broyden)= 0.97815E-03 rms(prec ) = 0.12013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0474 7.2847 4.2110 2.7446 2.3758 1.8300 1.1687 1.1687 1.0886 1.0886 0.9255 0.8827 0.9236 0.9236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.74112715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77953509 PAW double counting = 5884.31205772 -5822.85761847 entropy T*S EENTRO = 0.01444285 eigenvalues EBANDS = -566.63671169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36149712 eV energy without entropy = -91.37593997 energy(sigma->0) = -91.36631140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4938457E-04 (-0.9025511E-06) number of electron 49.9999982 magnetization augmentation part 2.0604652 magnetization Broyden mixing: rms(total) = 0.45200E-03 rms(broyden)= 0.45178E-03 rms(prec ) = 0.59387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0379 7.5596 4.3505 2.7664 2.3614 1.8794 1.1890 1.1890 1.1386 1.1386 0.9714 0.9714 0.9800 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.75374473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78054467 PAW double counting = 5885.28553308 -5823.83145965 entropy T*S EENTRO = 0.01444111 eigenvalues EBANDS = -566.62478552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36154650 eV energy without entropy = -91.37598761 energy(sigma->0) = -91.36636020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.3106268E-04 (-0.8309110E-06) number of electron 49.9999982 magnetization augmentation part 2.0605056 magnetization Broyden mixing: rms(total) = 0.21306E-03 rms(broyden)= 0.21252E-03 rms(prec ) = 0.29348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0274 7.8054 4.5856 2.6292 2.6292 1.8664 1.5871 0.9989 0.9989 1.1520 1.1520 1.1310 1.1310 0.8995 0.9223 0.9223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.74533555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78027033 PAW double counting = 5885.28492183 -5823.83078178 entropy T*S EENTRO = 0.01443561 eigenvalues EBANDS = -566.63301255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36157756 eV energy without entropy = -91.37601317 energy(sigma->0) = -91.36638943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1540398E-04 (-0.2488066E-06) number of electron 49.9999982 magnetization augmentation part 2.0604877 magnetization Broyden mixing: rms(total) = 0.22686E-03 rms(broyden)= 0.22683E-03 rms(prec ) = 0.29111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0006 7.8891 4.6733 2.6726 2.6726 1.8750 1.8750 1.0628 1.0628 1.0956 1.0956 1.1235 1.1235 0.9344 0.9344 0.9599 0.9599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.74747295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78039546 PAW double counting = 5885.49492245 -5824.04089668 entropy T*S EENTRO = 0.01443672 eigenvalues EBANDS = -566.63090250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36159297 eV energy without entropy = -91.37602968 energy(sigma->0) = -91.36640520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5244785E-05 (-0.8175819E-07) number of electron 49.9999982 magnetization augmentation part 2.0604877 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.13277335 -Hartree energ DENC = -3034.74787967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78040763 PAW double counting = 5885.58097465 -5824.12696236 entropy T*S EENTRO = 0.01443807 eigenvalues EBANDS = -566.63050106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36159821 eV energy without entropy = -91.37603628 energy(sigma->0) = -91.36641090 -------------------------------------------------------------------------------------------------------- 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 -79.6937 2 -79.7009 3 -79.7386 4 -79.7400 5 -93.1416 6 -93.1339 7 -93.1864 8 -93.1407 9 -39.6796 10 -39.6517 11 -39.6877 12 -39.6364 13 -39.7275 14 -39.7269 15 -40.4150 16 -39.6911 17 -39.6581 18 -40.4202 E-fermi : -5.7223 XC(G=0): -2.6003 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3132 2.00000 2 -23.8007 2.00000 3 -23.7785 2.00000 4 -23.2429 2.00000 5 -14.2892 2.00000 6 -13.0990 2.00000 7 -13.0100 2.00000 8 -11.0619 2.00000 9 -10.2830 2.00000 10 -9.6537 2.00000 11 -9.3937 2.00000 12 -9.1763 2.00000 13 -9.1435 2.00000 14 -9.0413 2.00000 15 -8.7937 2.00000 16 -8.5028 2.00000 17 -8.1237 2.00000 18 -7.6753 2.00000 19 -7.6387 2.00000 20 -7.1731 2.00000 21 -6.9665 2.00000 22 -6.8567 2.00000 23 -6.2215 2.00236 24 -6.1772 2.00597 25 -5.8849 1.98663 26 0.1838 0.00000 27 0.3892 0.00000 28 0.5144 0.00000 29 0.5747 0.00000 30 0.7436 0.00000 31 1.2948 0.00000 32 1.4019 0.00000 33 1.5036 0.00000 34 1.5710 0.00000 35 1.7782 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.8011 2.00000 3 -23.7789 2.00000 4 -23.2435 2.00000 5 -14.2894 2.00000 6 -13.0995 2.00000 7 -13.0102 2.00000 8 -11.0625 2.00000 9 -10.2813 2.00000 10 -9.6560 2.00000 11 -9.3935 2.00000 12 -9.1775 2.00000 13 -9.1441 2.00000 14 -9.0417 2.00000 15 -8.7939 2.00000 16 -8.5033 2.00000 17 -8.1243 2.00000 18 -7.6759 2.00000 19 -7.6397 2.00000 20 -7.1743 2.00000 21 -6.9672 2.00000 22 -6.8577 2.00000 23 -6.2180 2.00255 24 -6.1779 2.00589 25 -5.8922 2.00332 26 0.3068 0.00000 27 0.3373 0.00000 28 0.5686 0.00000 29 0.6791 0.00000 30 0.7254 0.00000 31 0.9604 0.00000 32 1.4050 0.00000 33 1.5336 0.00000 34 1.6779 0.00000 35 1.6962 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3615982113 eV energy without entropy= -91.3760362777 energy(sigma->0) = -91.36641090 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.216 2 1.236 2.972 0.005 4.214 3 1.238 2.970 0.005 4.212 4 1.235 2.974 0.005 4.213 5 0.673 0.955 0.305 1.933 6 0.671 0.956 0.307 1.934 7 0.673 0.954 0.303 1.930 8 0.673 0.956 0.306 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 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 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.630 User time (sec): 157.770 System time (sec): 0.860 Elapsed time (sec): 158.828 Maximum memory used (kb): 882856. Average memory used (kb): N/A Minor page faults: 167347 Major page faults: 0 Voluntary context switches: 3272