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 01:45:00 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 0.214 0.494- 5 1.64 6 1.64 2 0.561 0.452 0.401- 8 1.64 6 1.64 3 0.327 0.353 0.676- 7 1.65 5 1.65 4 0.370 0.583 0.540- 7 1.64 8 1.65 5 0.335 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.515 0.670- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.339 0.101 0.679- 5 1.49 10 0.218 0.210 0.494- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.151 0.538 0.657- 7 1.49 14 0.351 0.575 0.795- 7 1.49 15 0.323 0.882 0.415- 18 0.76 16 0.476 0.678 0.330- 8 1.48 17 0.612 0.664 0.535- 8 1.49 18 0.304 0.852 0.482- 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) 0.471904100 0.214457550 0.494209560 0.561495770 0.452132950 0.401155820 0.327241300 0.353402010 0.676165970 0.369841390 0.582552060 0.539809810 0.335354140 0.216240590 0.585543270 0.603479020 0.299463650 0.444652910 0.297076860 0.515036380 0.670319990 0.507771580 0.598940380 0.451045900 0.338980090 0.101046750 0.679253590 0.218003190 0.210462100 0.493960080 0.658921540 0.231705020 0.324965010 0.702113750 0.306999360 0.556133730 0.150882020 0.538320330 0.657004740 0.351433240 0.574789830 0.795162000 0.322967580 0.882449720 0.414749140 0.476296030 0.678101790 0.329982100 0.611972910 0.664242010 0.535191800 0.304351660 0.852175500 0.481752540 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) 0.47190410 0.21445755 0.49420956 0.56149577 0.45213295 0.40115582 0.32724130 0.35340201 0.67616597 0.36984139 0.58255206 0.53980981 0.33535414 0.21624059 0.58554327 0.60347902 0.29946365 0.44465291 0.29707686 0.51503638 0.67031999 0.50777158 0.59894038 0.45104590 0.33898009 0.10104675 0.67925359 0.21800319 0.21046210 0.49396008 0.65892154 0.23170502 0.32496501 0.70211375 0.30699936 0.55613373 0.15088202 0.53832033 0.65700474 0.35143324 0.57478983 0.79516200 0.32296758 0.88244972 0.41474914 0.47629603 0.67810179 0.32998210 0.61197291 0.66424201 0.53519180 0.30435166 0.85217550 0.48175254 position of ions in cartesian coordinates (Angst): 4.71904100 2.14457550 4.94209560 5.61495770 4.52132950 4.01155820 3.27241300 3.53402010 6.76165970 3.69841390 5.82552060 5.39809810 3.35354140 2.16240590 5.85543270 6.03479020 2.99463650 4.44652910 2.97076860 5.15036380 6.70319990 5.07771580 5.98940380 4.51045900 3.38980090 1.01046750 6.79253590 2.18003190 2.10462100 4.93960080 6.58921540 2.31705020 3.24965010 7.02113750 3.06999360 5.56133730 1.50882020 5.38320330 6.57004740 3.51433240 5.74789830 7.95162000 3.22967580 8.82449720 4.14749140 4.76296030 6.78101790 3.29982100 6.11972910 6.64242010 5.35191800 3.04351660 8.52175500 4.81752540 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1340 Maximum index for augmentation-charges 4066 (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) : 0.3747405E+03 (-0.1428126E+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 = 1078.69661827 -Hartree energ DENC = -2869.93678272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09051625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01869220 eigenvalues EBANDS = -266.85332843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.74053356 eV energy without entropy = 374.72184136 energy(sigma->0) = 374.73430282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722300E+03 (-0.3598885E+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 = 1078.69661827 -Hartree energ DENC = -2869.93678272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09051625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00386701 eigenvalues EBANDS = -639.06851251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.51052429 eV energy without entropy = 2.50665728 energy(sigma->0) = 2.50923529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9921083E+02 (-0.9887536E+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 = 1078.69661827 -Hartree energ DENC = -2869.93678272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09051625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01448587 eigenvalues EBANDS = -738.28996248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70030682 eV energy without entropy = -96.71479269 energy(sigma->0) = -96.70513545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4537839E+01 (-0.4528382E+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 = 1078.69661827 -Hartree energ DENC = -2869.93678272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09051625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01873791 eigenvalues EBANDS = -742.83205314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23814544 eV energy without entropy = -101.25688335 energy(sigma->0) = -101.24439141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8934910E-01 (-0.8931080E-01) number of electron 50.0000045 magnetization augmentation part 2.6996299 magnetization Broyden mixing: rms(total) = 0.22704E+01 rms(broyden)= 0.22695E+01 rms(prec ) = 0.27733E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -2869.93678272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09051625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01839950 eigenvalues EBANDS = -742.92106383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32749455 eV energy without entropy = -101.34589404 energy(sigma->0) = -101.33362771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8658546E+01 (-0.3087750E+01) number of electron 50.0000037 magnetization augmentation part 2.1320042 magnetization Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01 rms(prec ) = 0.13239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 1.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -2971.98123559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92031344 PAW double counting = 3159.04705990 -3097.44028967 entropy T*S EENTRO = 0.01745187 eigenvalues EBANDS = -637.56401762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66894820 eV energy without entropy = -92.68640007 energy(sigma->0) = -92.67476549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8663616E+00 (-0.1710949E+00) number of electron 50.0000036 magnetization augmentation part 2.0453960 magnetization Broyden mixing: rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00 rms(prec ) = 0.58370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1138 1.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -2998.47694240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10119871 PAW double counting = 4882.49963688 -4821.02026097 entropy T*S EENTRO = 0.01548045 eigenvalues EBANDS = -612.25346875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80258662 eV energy without entropy = -91.81806707 energy(sigma->0) = -91.80774677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763125E+00 (-0.5423989E-01) number of electron 50.0000037 magnetization augmentation part 2.0644148 magnetization Broyden mixing: rms(total) = 0.16339E+00 rms(broyden)= 0.16338E+00 rms(prec ) = 0.22282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1953 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3014.14073972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40026962 PAW double counting = 5652.95572013 -5591.48759188 entropy T*S EENTRO = 0.01426083 eigenvalues EBANDS = -597.49996257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42627413 eV energy without entropy = -91.44053496 energy(sigma->0) = -91.43102774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8278126E-01 (-0.1313196E-01) number of electron 50.0000037 magnetization augmentation part 2.0666229 magnetization Broyden mixing: rms(total) = 0.42348E-01 rms(broyden)= 0.42327E-01 rms(prec ) = 0.85881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 2.4420 1.0967 1.0967 1.6886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3029.99914876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40556656 PAW double counting = 5956.18677712 -5894.77194509 entropy T*S EENTRO = 0.01424534 eigenvalues EBANDS = -582.51075750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34349287 eV energy without entropy = -91.35773821 energy(sigma->0) = -91.34824132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8858980E-02 (-0.4559454E-02) number of electron 50.0000037 magnetization augmentation part 2.0559796 magnetization Broyden mixing: rms(total) = 0.30331E-01 rms(broyden)= 0.30319E-01 rms(prec ) = 0.53445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6512 2.4871 2.4871 0.9536 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3039.99195654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79571894 PAW double counting = 5968.88332948 -5907.48337633 entropy T*S EENTRO = 0.01458967 eigenvalues EBANDS = -572.88470858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33463389 eV energy without entropy = -91.34922356 energy(sigma->0) = -91.33949712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4487601E-02 (-0.1302967E-02) number of electron 50.0000037 magnetization augmentation part 2.0633976 magnetization Broyden mixing: rms(total) = 0.14419E-01 rms(broyden)= 0.14411E-01 rms(prec ) = 0.30039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6645 2.8142 1.9487 1.9487 0.9533 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3041.19370709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69905743 PAW double counting = 5886.66245703 -5825.21426903 entropy T*S EENTRO = 0.01451975 eigenvalues EBANDS = -571.63894904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33912149 eV energy without entropy = -91.35364124 energy(sigma->0) = -91.34396141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2930239E-02 (-0.2976429E-03) number of electron 50.0000037 magnetization augmentation part 2.0635529 magnetization Broyden mixing: rms(total) = 0.10965E-01 rms(broyden)= 0.10964E-01 rms(prec ) = 0.19234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7777 3.6122 2.5517 1.9939 0.9880 1.0059 1.1461 1.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3044.28974109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80234085 PAW double counting = 5905.06334737 -5843.61320705 entropy T*S EENTRO = 0.01448778 eigenvalues EBANDS = -568.65104907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34205173 eV energy without entropy = -91.35653952 energy(sigma->0) = -91.34688099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3772719E-02 (-0.1385582E-03) number of electron 50.0000037 magnetization augmentation part 2.0612552 magnetization Broyden mixing: rms(total) = 0.44659E-02 rms(broyden)= 0.44629E-02 rms(prec ) = 0.89596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8691 4.3836 2.5450 2.1910 1.5148 0.9541 1.0423 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3045.85404562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81508817 PAW double counting = 5904.90749757 -5843.45805844 entropy T*S EENTRO = 0.01453240 eigenvalues EBANDS = -567.10260800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34582445 eV energy without entropy = -91.36035685 energy(sigma->0) = -91.35066858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3549036E-02 (-0.7121428E-04) number of electron 50.0000037 magnetization augmentation part 2.0607030 magnetization Broyden mixing: rms(total) = 0.36667E-02 rms(broyden)= 0.36643E-02 rms(prec ) = 0.57656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8982 5.4132 2.6469 2.3333 1.5020 0.9143 1.0727 1.0727 1.0642 1.0642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.51988346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82334893 PAW double counting = 5912.22462168 -5850.77655976 entropy T*S EENTRO = 0.01456642 eigenvalues EBANDS = -566.44723675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34937349 eV energy without entropy = -91.36393990 energy(sigma->0) = -91.35422896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1170590E-02 (-0.1248792E-04) number of electron 50.0000037 magnetization augmentation part 2.0602948 magnetization Broyden mixing: rms(total) = 0.35131E-02 rms(broyden)= 0.35128E-02 rms(prec ) = 0.49592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9847 6.1774 2.7959 2.3474 1.9185 1.2305 1.2305 0.9488 0.9488 1.1246 1.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.69879351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82784600 PAW double counting = 5913.35496985 -5851.90826961 entropy T*S EENTRO = 0.01454868 eigenvalues EBANDS = -566.27261494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35054408 eV energy without entropy = -91.36509276 energy(sigma->0) = -91.35539364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1483306E-02 (-0.4219298E-04) number of electron 50.0000037 magnetization augmentation part 2.0615181 magnetization Broyden mixing: rms(total) = 0.22779E-02 rms(broyden)= 0.22750E-02 rms(prec ) = 0.31083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0229 6.9023 3.2465 2.5550 1.9557 1.1572 1.1572 1.2424 0.9555 0.9555 1.0626 1.0626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.53657948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81291988 PAW double counting = 5906.03343722 -5844.58397687 entropy T*S EENTRO = 0.01451605 eigenvalues EBANDS = -566.42411364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35202738 eV energy without entropy = -91.36654343 energy(sigma->0) = -91.35686607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3039072E-03 (-0.8169469E-05) number of electron 50.0000037 magnetization augmentation part 2.0614576 magnetization Broyden mixing: rms(total) = 0.12156E-02 rms(broyden)= 0.12150E-02 rms(prec ) = 0.16146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9612 7.0139 3.3551 2.5745 2.1230 1.4395 1.0556 1.0556 1.1354 1.1354 0.9065 0.9065 0.8339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.55625722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81355003 PAW double counting = 5907.51917724 -5846.07040726 entropy T*S EENTRO = 0.01453645 eigenvalues EBANDS = -566.40469999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35233129 eV energy without entropy = -91.36686774 energy(sigma->0) = -91.35717677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.2265807E-03 (-0.3788994E-05) number of electron 50.0000037 magnetization augmentation part 2.0614835 magnetization Broyden mixing: rms(total) = 0.11447E-02 rms(broyden)= 0.11444E-02 rms(prec ) = 0.14244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 7.2377 4.0117 2.5564 2.4862 1.7825 1.1548 1.1548 1.0808 1.0808 0.9093 0.9093 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.50841395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81105895 PAW double counting = 5906.49467182 -5845.04555029 entropy T*S EENTRO = 0.01453794 eigenvalues EBANDS = -566.45063180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35255787 eV energy without entropy = -91.36709581 energy(sigma->0) = -91.35740385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1117862E-03 (-0.1402969E-05) number of electron 50.0000037 magnetization augmentation part 2.0612833 magnetization Broyden mixing: rms(total) = 0.51215E-03 rms(broyden)= 0.51196E-03 rms(prec ) = 0.65994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0189 7.5938 4.3132 2.7376 2.4144 1.8723 0.9897 0.9897 1.1395 1.1395 0.9439 0.9970 0.9970 1.0687 1.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.51868843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81220944 PAW double counting = 5907.55235060 -5846.10369944 entropy T*S EENTRO = 0.01453902 eigenvalues EBANDS = -566.44115032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35266966 eV energy without entropy = -91.36720868 energy(sigma->0) = -91.35751600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3251242E-04 (-0.8493427E-06) number of electron 50.0000037 magnetization augmentation part 2.0611465 magnetization Broyden mixing: rms(total) = 0.18736E-03 rms(broyden)= 0.18681E-03 rms(prec ) = 0.26765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0211 7.7438 4.5559 2.6894 2.6894 1.7525 1.7525 0.9765 0.9765 1.1402 1.1402 1.1075 1.1075 0.9343 0.9343 0.8167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.52892713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81307061 PAW double counting = 5907.95486730 -5846.50635531 entropy T*S EENTRO = 0.01453504 eigenvalues EBANDS = -566.43166214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35270217 eV energy without entropy = -91.36723721 energy(sigma->0) = -91.35754718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2218607E-04 (-0.3906462E-06) number of electron 50.0000037 magnetization augmentation part 2.0611599 magnetization Broyden mixing: rms(total) = 0.22229E-03 rms(broyden)= 0.22223E-03 rms(prec ) = 0.28077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0224 7.8988 4.7941 2.7599 2.7599 2.0620 1.7802 1.0032 1.0032 1.1755 1.1755 1.0834 1.0834 0.9273 0.9061 0.9731 0.9731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.52263625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81271481 PAW double counting = 5907.93182013 -5846.48321312 entropy T*S EENTRO = 0.01453420 eigenvalues EBANDS = -566.43771359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35272436 eV energy without entropy = -91.36725856 energy(sigma->0) = -91.35756909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4834650E-05 (-0.8517556E-07) number of electron 50.0000037 magnetization augmentation part 2.0611599 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.69661827 -Hartree energ DENC = -3046.52435783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81282199 PAW double counting = 5907.94915057 -5846.50053034 entropy T*S EENTRO = 0.01453497 eigenvalues EBANDS = -566.43611801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35272919 eV energy without entropy = -91.36726416 energy(sigma->0) = -91.35757418 -------------------------------------------------------------------------------------------------------- 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 -79.6832 2 -79.7109 3 -79.7162 4 -79.7306 5 -93.1348 6 -93.1290 7 -93.1464 8 -93.1482 9 -39.6826 10 -39.6499 11 -39.6989 12 -39.6433 13 -39.6934 14 -39.6879 15 -40.3539 16 -39.7102 17 -39.6744 18 -40.3632 E-fermi : -5.7270 XC(G=0): -2.5966 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3227 2.00000 2 -23.7974 2.00000 3 -23.7881 2.00000 4 -23.2398 2.00000 5 -14.2828 2.00000 6 -13.0611 2.00000 7 -13.0263 2.00000 8 -11.0461 2.00000 9 -10.2988 2.00000 10 -9.6725 2.00000 11 -9.4099 2.00000 12 -9.1900 2.00000 13 -9.1426 2.00000 14 -8.9818 2.00000 15 -8.7920 2.00000 16 -8.4875 2.00000 17 -8.1264 2.00000 18 -7.6849 2.00000 19 -7.6104 2.00000 20 -7.1509 2.00000 21 -6.9614 2.00000 22 -6.8326 2.00000 23 -6.2311 2.00211 24 -6.1772 2.00654 25 -5.8895 1.98644 26 0.1920 0.00000 27 0.4018 0.00000 28 0.5028 0.00000 29 0.5990 0.00000 30 0.7539 0.00000 31 1.3041 0.00000 32 1.4081 0.00000 33 1.5083 0.00000 34 1.5245 0.00000 35 1.7711 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3232 2.00000 2 -23.7978 2.00000 3 -23.7886 2.00000 4 -23.2404 2.00000 5 -14.2830 2.00000 6 -13.0615 2.00000 7 -13.0266 2.00000 8 -11.0466 2.00000 9 -10.2972 2.00000 10 -9.6747 2.00000 11 -9.4096 2.00000 12 -9.1912 2.00000 13 -9.1434 2.00000 14 -8.9823 2.00000 15 -8.7921 2.00000 16 -8.4880 2.00000 17 -8.1269 2.00000 18 -7.6856 2.00000 19 -7.6115 2.00000 20 -7.1522 2.00000 21 -6.9623 2.00000 22 -6.8336 2.00000 23 -6.2280 2.00226 24 -6.1769 2.00658 25 -5.8970 2.00365 26 0.3259 0.00000 27 0.3401 0.00000 28 0.5947 0.00000 29 0.6768 0.00000 30 0.7220 0.00000 31 0.9443 0.00000 32 1.4346 0.00000 33 1.4636 0.00000 34 1.6767 0.00000 35 1.7224 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.351E+02 0.188E+03 0.588E+02 0.361E+02 -.205E+03 -.671E+02 -.915E+00 0.168E+02 0.833E+01 0.457E-04 0.210E-03 0.218E-03 -.119E+03 -.415E+02 0.168E+03 0.122E+03 0.425E+02 -.186E+03 -.218E+01 -.101E+01 0.186E+02 0.188E-03 0.251E-03 -.479E-03 0.736E+02 0.552E+02 -.191E+03 -.693E+02 -.601E+02 0.210E+03 -.433E+01 0.491E+01 -.189E+02 -.709E-04 -.534E-04 0.594E-03 0.937E+02 -.157E+03 0.198E+02 -.106E+03 0.167E+03 -.285E+02 0.126E+02 -.994E+01 0.863E+01 -.878E-04 0.205E-03 0.113E-04 0.113E+03 0.141E+03 -.239E+02 -.116E+03 -.143E+03 0.239E+02 0.256E+01 0.217E+01 0.252E-02 -.602E-03 0.367E-03 0.743E-03 -.168E+03 0.782E+02 0.407E+02 0.172E+03 -.792E+02 -.406E+02 -.333E+01 0.934E+00 -.120E+00 0.447E-03 0.743E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3527291902 eV energy without entropy= -91.3672641587 energy(sigma->0) = -91.35757418 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.975 0.005 4.216 2 1.236 2.976 0.005 4.217 3 1.237 2.971 0.005 4.213 4 1.235 2.975 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.958 0.307 1.937 7 0.673 0.958 0.307 1.939 8 0.673 0.956 0.305 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 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.366 User time (sec): 158.150 System time (sec): 1.216 Elapsed time (sec): 159.677 Maximum memory used (kb): 892144. Average memory used (kb): N/A Minor page faults: 173282 Major page faults: 0 Voluntary context switches: 4238