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 05:32:39 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 0.216 0.494- 6 1.64 5 1.64 2 0.568 0.452 0.402- 8 1.64 6 1.64 3 0.323 0.349 0.677- 7 1.65 5 1.65 4 0.375 0.578 0.543- 8 1.64 7 1.64 5 0.333 0.215 0.582- 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 1.64 7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.335 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 0.356 0.568 0.798- 7 1.49 15 0.319 0.907 0.427- 18 0.76 16 0.474 0.675 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.287 0.856 0.473- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472143390 0.216322170 0.493904180 0.568385920 0.452129660 0.401805910 0.323184320 0.349348740 0.677188380 0.375075940 0.578051360 0.542931920 0.333422790 0.215395840 0.582154560 0.605679990 0.297759680 0.444545680 0.299279270 0.512080120 0.673095400 0.510762940 0.597317610 0.452429580 0.335463100 0.097009720 0.671642180 0.218213880 0.212576360 0.487599850 0.659423670 0.229152970 0.324576530 0.704558470 0.301905240 0.555865410 0.154133230 0.541183400 0.659422200 0.355945160 0.568396730 0.798443060 0.318625730 0.906523820 0.426746530 0.474308910 0.675174590 0.331571660 0.614862910 0.666105260 0.534219330 0.286616490 0.856084670 0.472915350 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) 0.47214339 0.21632217 0.49390418 0.56838592 0.45212966 0.40180591 0.32318432 0.34934874 0.67718838 0.37507594 0.57805136 0.54293192 0.33342279 0.21539584 0.58215456 0.60567999 0.29775968 0.44454568 0.29927927 0.51208012 0.67309540 0.51076294 0.59731761 0.45242958 0.33546310 0.09700972 0.67164218 0.21821388 0.21257636 0.48759985 0.65942367 0.22915297 0.32457653 0.70455847 0.30190524 0.55586541 0.15413323 0.54118340 0.65942220 0.35594516 0.56839673 0.79844306 0.31862573 0.90652382 0.42674653 0.47430891 0.67517459 0.33157166 0.61486291 0.66610526 0.53421933 0.28661649 0.85608467 0.47291535 position of ions in cartesian coordinates (Angst): 4.72143390 2.16322170 4.93904180 5.68385920 4.52129660 4.01805910 3.23184320 3.49348740 6.77188380 3.75075940 5.78051360 5.42931920 3.33422790 2.15395840 5.82154560 6.05679990 2.97759680 4.44545680 2.99279270 5.12080120 6.73095400 5.10762940 5.97317610 4.52429580 3.35463100 0.97009720 6.71642180 2.18213880 2.12576360 4.87599850 6.59423670 2.29152970 3.24576530 7.04558470 3.01905240 5.55865410 1.54133230 5.41183400 6.59422200 3.55945160 5.68396730 7.98443060 3.18625730 9.06523820 4.26746530 4.74308910 6.75174590 3.31571660 6.14862910 6.66105260 5.34219330 2.86616490 8.56084670 4.72915350 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3742504E+03 (-0.1428134E+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 = 1070.06032584 -Hartree energ DENC = -2861.41356150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05940472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01939266 eigenvalues EBANDS = -267.19998217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.25039754 eV energy without entropy = 374.23100488 energy(sigma->0) = 374.24393332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3709901E+03 (-0.3582643E+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 = 1070.06032584 -Hartree energ DENC = -2861.41356150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05940472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146597 eigenvalues EBANDS = -638.17214069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26031233 eV energy without entropy = 3.25884636 energy(sigma->0) = 3.25982367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9990793E+02 (-0.9957640E+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 = 1070.06032584 -Hartree energ DENC = -2861.41356150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05940472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01443569 eigenvalues EBANDS = -738.09304354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.64762079 eV energy without entropy = -96.66205649 energy(sigma->0) = -96.65243269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4614767E+01 (-0.4604059E+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 = 1070.06032584 -Hartree energ DENC = -2861.41356150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05940472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01800364 eigenvalues EBANDS = -742.71137877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26238808 eV energy without entropy = -101.28039172 energy(sigma->0) = -101.26838929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9096914E-01 (-0.9092822E-01) number of electron 49.9999944 magnetization augmentation part 2.7014449 magnetization Broyden mixing: rms(total) = 0.22708E+01 rms(broyden)= 0.22699E+01 rms(prec ) = 0.27742E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -2861.41356150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05940472 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01765270 eigenvalues EBANDS = -742.80199697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35335722 eV energy without entropy = -101.37100992 energy(sigma->0) = -101.35924145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8675052E+01 (-0.3096834E+01) number of electron 49.9999950 magnetization augmentation part 2.1329300 magnetization Broyden mixing: rms(total) = 0.11915E+01 rms(broyden)= 0.11911E+01 rms(prec ) = 0.13238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -2963.50119626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90123230 PAW double counting = 3158.18019839 -3096.57488762 entropy T*S EENTRO = 0.01756736 eigenvalues EBANDS = -637.39669656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67830535 eV energy without entropy = -92.69587271 energy(sigma->0) = -92.68416114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8684117E+00 (-0.1720620E+00) number of electron 49.9999950 magnetization augmentation part 2.0468695 magnetization Broyden mixing: rms(total) = 0.47936E+00 rms(broyden)= 0.47930E+00 rms(prec ) = 0.58304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1136 1.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -2989.91584329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08491848 PAW double counting = 4878.39842421 -4816.91940409 entropy T*S EENTRO = 0.01536681 eigenvalues EBANDS = -612.16883282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80989367 eV energy without entropy = -91.82526047 energy(sigma->0) = -91.81501593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3753305E+00 (-0.5412335E-01) number of electron 49.9999951 magnetization augmentation part 2.0655857 magnetization Broyden mixing: rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00 rms(prec ) = 0.22200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1960 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3005.53961450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38811000 PAW double counting = 5648.20892895 -5586.74243161 entropy T*S EENTRO = 0.01403067 eigenvalues EBANDS = -597.45906375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43456319 eV energy without entropy = -91.44859386 energy(sigma->0) = -91.43924008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8173224E-01 (-0.1318802E-01) number of electron 49.9999951 magnetization augmentation part 2.0679014 magnetization Broyden mixing: rms(total) = 0.42287E-01 rms(broyden)= 0.42266E-01 rms(prec ) = 0.85157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 2.4309 1.0968 1.0968 1.6784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3021.29876578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39339171 PAW double counting = 5951.24553447 -5889.83213191 entropy T*S EENTRO = 0.01398235 eigenvalues EBANDS = -582.57031884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35283096 eV energy without entropy = -91.36681331 energy(sigma->0) = -91.35749174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8275776E-02 (-0.4432882E-02) number of electron 49.9999951 magnetization augmentation part 2.0572765 magnetization Broyden mixing: rms(total) = 0.30022E-01 rms(broyden)= 0.30009E-01 rms(prec ) = 0.52978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 2.4717 2.4717 0.9464 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3031.09684034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77751320 PAW double counting = 5963.08560756 -5901.68740639 entropy T*S EENTRO = 0.01432000 eigenvalues EBANDS = -573.13322626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34455518 eV energy without entropy = -91.35887519 energy(sigma->0) = -91.34932852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4342362E-02 (-0.1189806E-02) number of electron 49.9999951 magnetization augmentation part 2.0641148 magnetization Broyden mixing: rms(total) = 0.13229E-01 rms(broyden)= 0.13222E-01 rms(prec ) = 0.29257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6536 2.7946 1.9243 1.9243 0.9518 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3032.36744773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69167514 PAW double counting = 5885.92033313 -5824.47647243 entropy T*S EENTRO = 0.01426977 eigenvalues EBANDS = -571.82673246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34889754 eV energy without entropy = -91.36316731 energy(sigma->0) = -91.35365413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3207608E-02 (-0.2854619E-03) number of electron 49.9999951 magnetization augmentation part 2.0647092 magnetization Broyden mixing: rms(total) = 0.10798E-01 rms(broyden)= 0.10797E-01 rms(prec ) = 0.19065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 3.5416 2.5426 1.9980 0.9907 0.9907 1.1457 1.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3035.36498108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78829441 PAW double counting = 5900.77793512 -5839.33030781 entropy T*S EENTRO = 0.01423083 eigenvalues EBANDS = -568.93275367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35210515 eV energy without entropy = -91.36633598 energy(sigma->0) = -91.35684876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3541073E-02 (-0.1223041E-03) number of electron 49.9999951 magnetization augmentation part 2.0627664 magnetization Broyden mixing: rms(total) = 0.44477E-02 rms(broyden)= 0.44455E-02 rms(prec ) = 0.90128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8281 4.2182 2.5301 2.1491 1.3651 0.9449 1.0758 1.1709 1.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3036.90193680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80001143 PAW double counting = 5899.86554158 -5838.41806763 entropy T*S EENTRO = 0.01427388 eigenvalues EBANDS = -567.41094572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35564622 eV energy without entropy = -91.36992010 energy(sigma->0) = -91.36040418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3313251E-02 (-0.7397444E-04) number of electron 49.9999951 magnetization augmentation part 2.0619147 magnetization Broyden mixing: rms(total) = 0.37145E-02 rms(broyden)= 0.37117E-02 rms(prec ) = 0.59710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8795 5.3228 2.6453 2.2872 1.4376 0.9203 1.0929 1.0929 1.0583 1.0583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.57740984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80893784 PAW double counting = 5906.91928460 -5845.47378797 entropy T*S EENTRO = 0.01432011 eigenvalues EBANDS = -566.74578125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35895947 eV energy without entropy = -91.37327959 energy(sigma->0) = -91.36373285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1258793E-02 (-0.1314639E-04) number of electron 49.9999951 magnetization augmentation part 2.0616152 magnetization Broyden mixing: rms(total) = 0.33410E-02 rms(broyden)= 0.33406E-02 rms(prec ) = 0.48318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9751 6.2063 2.8350 2.3404 1.9103 1.1764 1.1764 0.9456 0.9456 1.1075 1.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.74937301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81239806 PAW double counting = 5908.40572878 -5846.96126781 entropy T*S EENTRO = 0.01429991 eigenvalues EBANDS = -566.57748123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36021827 eV energy without entropy = -91.37451818 energy(sigma->0) = -91.36498490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1483442E-02 (-0.3321880E-04) number of electron 49.9999951 magnetization augmentation part 2.0626904 magnetization Broyden mixing: rms(total) = 0.16842E-02 rms(broyden)= 0.16817E-02 rms(prec ) = 0.24766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0305 6.8880 3.2565 2.5769 2.0002 1.2996 1.1592 1.1592 0.9440 0.9440 1.0538 1.0538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.62557030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79920457 PAW double counting = 5902.51501615 -5841.06808585 entropy T*S EENTRO = 0.01427594 eigenvalues EBANDS = -566.69201926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36170171 eV energy without entropy = -91.37597765 energy(sigma->0) = -91.36646036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4468087E-03 (-0.6931784E-05) number of electron 49.9999951 magnetization augmentation part 2.0628365 magnetization Broyden mixing: rms(total) = 0.13028E-02 rms(broyden)= 0.13024E-02 rms(prec ) = 0.16817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0115 7.0539 3.4676 2.6055 2.2321 1.6555 1.0576 1.0576 1.1246 1.1246 0.9396 0.9396 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.62648874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79860237 PAW double counting = 5902.66905259 -5841.22231297 entropy T*S EENTRO = 0.01429235 eigenvalues EBANDS = -566.69077116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36214852 eV energy without entropy = -91.37644087 energy(sigma->0) = -91.36691264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.2195968E-03 (-0.3527598E-05) number of electron 49.9999951 magnetization augmentation part 2.0626706 magnetization Broyden mixing: rms(total) = 0.90123E-03 rms(broyden)= 0.90089E-03 rms(prec ) = 0.11103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0427 7.2992 4.1641 2.6843 2.4365 1.7829 0.9612 0.9612 1.1582 1.1582 1.0771 1.0771 0.9173 0.8772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.60294629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79767524 PAW double counting = 5902.39018728 -5840.94359294 entropy T*S EENTRO = 0.01429501 eigenvalues EBANDS = -566.71346346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36236812 eV energy without entropy = -91.37666312 energy(sigma->0) = -91.36713312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7296052E-04 (-0.9489452E-06) number of electron 49.9999951 magnetization augmentation part 2.0624865 magnetization Broyden mixing: rms(total) = 0.42230E-03 rms(broyden)= 0.42210E-03 rms(prec ) = 0.55593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0503 7.5837 4.3777 2.7482 2.4274 1.9121 1.1956 1.1956 1.1539 1.1539 0.9762 0.9762 0.9571 1.0232 1.0232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.61127841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79844141 PAW double counting = 5903.23731109 -5841.79103703 entropy T*S EENTRO = 0.01429441 eigenvalues EBANDS = -566.70564959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36244108 eV energy without entropy = -91.37673549 energy(sigma->0) = -91.36720588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3363907E-04 (-0.6572543E-06) number of electron 49.9999951 magnetization augmentation part 2.0624325 magnetization Broyden mixing: rms(total) = 0.16454E-03 rms(broyden)= 0.16415E-03 rms(prec ) = 0.23489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0643 7.8471 4.6469 2.6944 2.6944 1.9957 1.7897 1.0120 1.0120 1.1554 1.1554 1.1000 1.1000 0.9283 0.9283 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.61341529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79885321 PAW double counting = 5903.38150350 -5841.93524744 entropy T*S EENTRO = 0.01429000 eigenvalues EBANDS = -566.70393574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36247471 eV energy without entropy = -91.37676471 energy(sigma->0) = -91.36723805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1563691E-04 (-0.3039214E-06) number of electron 49.9999951 magnetization augmentation part 2.0624438 magnetization Broyden mixing: rms(total) = 0.22362E-03 rms(broyden)= 0.22356E-03 rms(prec ) = 0.27957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0347 7.9290 4.7670 2.7661 2.7661 2.1156 1.8474 1.0499 1.0499 1.1038 1.1038 1.1006 1.1006 0.9215 0.9215 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.60960368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79862600 PAW double counting = 5903.40045540 -5841.95416617 entropy T*S EENTRO = 0.01428981 eigenvalues EBANDS = -566.70756876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36249035 eV energy without entropy = -91.37678017 energy(sigma->0) = -91.36725362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2865810E-05 (-0.5308878E-07) number of electron 49.9999951 magnetization augmentation part 2.0624438 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.06032584 -Hartree energ DENC = -3037.60928828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79859570 PAW double counting = 5903.41868510 -5841.97237674 entropy T*S EENTRO = 0.01429064 eigenvalues EBANDS = -566.70787668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36249322 eV energy without entropy = -91.37678386 energy(sigma->0) = -91.36725676 -------------------------------------------------------------------------------------------------------- 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 -79.6990 2 -79.6936 3 -79.7312 4 -79.7489 5 -93.1473 6 -93.1284 7 -93.1793 8 -93.1337 9 -39.6836 10 -39.6580 11 -39.6970 12 -39.6382 13 -39.7200 14 -39.7164 15 -40.3968 16 -39.6622 17 -39.6489 18 -40.4013 E-fermi : -5.7184 XC(G=0): -2.6014 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3231 2.00000 2 -23.7970 2.00000 3 -23.7943 2.00000 4 -23.2452 2.00000 5 -14.3006 2.00000 6 -13.1081 2.00000 7 -13.0141 2.00000 8 -11.0686 2.00000 9 -10.2787 2.00000 10 -9.6554 2.00000 11 -9.3880 2.00000 12 -9.1836 2.00000 13 -9.1289 2.00000 14 -9.0452 2.00000 15 -8.8011 2.00000 16 -8.5039 2.00000 17 -8.1301 2.00000 18 -7.6742 2.00000 19 -7.6298 2.00000 20 -7.1716 2.00000 21 -6.9687 2.00000 22 -6.8530 2.00000 23 -6.2164 2.00242 24 -6.1788 2.00536 25 -5.8812 1.98707 26 0.1808 0.00000 27 0.3910 0.00000 28 0.5207 0.00000 29 0.5783 0.00000 30 0.7429 0.00000 31 1.2968 0.00000 32 1.4002 0.00000 33 1.4999 0.00000 34 1.5734 0.00000 35 1.7767 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3236 2.00000 2 -23.7975 2.00000 3 -23.7948 2.00000 4 -23.2458 2.00000 5 -14.3008 2.00000 6 -13.1086 2.00000 7 -13.0143 2.00000 8 -11.0692 2.00000 9 -10.2771 2.00000 10 -9.6578 2.00000 11 -9.3877 2.00000 12 -9.1848 2.00000 13 -9.1295 2.00000 14 -9.0456 2.00000 15 -8.8013 2.00000 16 -8.5044 2.00000 17 -8.1308 2.00000 18 -7.6747 2.00000 19 -7.6308 2.00000 20 -7.1728 2.00000 21 -6.9694 2.00000 22 -6.8540 2.00000 23 -6.2131 2.00261 24 -6.1794 2.00530 25 -5.8884 2.00355 26 0.3079 0.00000 27 0.3393 0.00000 28 0.5681 0.00000 29 0.6822 0.00000 30 0.7241 0.00000 31 0.9586 0.00000 32 1.4078 0.00000 33 1.5378 0.00000 34 1.6768 0.00000 35 1.6975 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3624932176 eV energy without entropy= -91.3767838566 energy(sigma->0) = -91.36725676 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.217 2 1.236 2.974 0.005 4.215 3 1.237 2.971 0.005 4.213 4 1.235 2.977 0.005 4.216 5 0.672 0.955 0.305 1.932 6 0.672 0.957 0.308 1.937 7 0.673 0.956 0.305 1.934 8 0.672 0.957 0.307 1.936 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 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.078 User time (sec): 158.247 System time (sec): 0.832 Elapsed time (sec): 159.223 Maximum memory used (kb): 893272. Average memory used (kb): N/A Minor page faults: 165172 Major page faults: 0 Voluntary context switches: 2459