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 2024.09.29 23:22:12 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 0.212 0.494- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.329 0.355 0.675- 7 1.65 5 1.65 4 0.368 0.585 0.539- 7 1.64 8 1.64 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.340 0.103 0.682- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.150 0.538 0.655- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.76 16 0.476 0.678 0.329- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 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) 0.472398380 0.212286090 0.494416990 0.559994350 0.451611110 0.402238780 0.329241090 0.355196790 0.674536160 0.367977540 0.585442480 0.538649800 0.336205160 0.216224180 0.586449370 0.603029060 0.298822110 0.445072020 0.296503090 0.516332330 0.669370400 0.506532410 0.599012040 0.451213570 0.340327180 0.102628420 0.681937380 0.218082680 0.208951960 0.496073000 0.658666960 0.231985800 0.324841280 0.702012180 0.307072600 0.556313130 0.150182980 0.538373340 0.655447420 0.351168870 0.576884440 0.793661290 0.323664800 0.877909090 0.412979170 0.476294350 0.677902050 0.329330750 0.610509100 0.663785860 0.536199210 0.307296000 0.852097270 0.482328260 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) 0.47239838 0.21228609 0.49441699 0.55999435 0.45161111 0.40223878 0.32924109 0.35519679 0.67453616 0.36797754 0.58544248 0.53864980 0.33620516 0.21622418 0.58644937 0.60302906 0.29882211 0.44507202 0.29650309 0.51633233 0.66937040 0.50653241 0.59901204 0.45121357 0.34032718 0.10262842 0.68193738 0.21808268 0.20895196 0.49607300 0.65866696 0.23198580 0.32484128 0.70201218 0.30707260 0.55631313 0.15018298 0.53837334 0.65544742 0.35116887 0.57688444 0.79366129 0.32366480 0.87790909 0.41297917 0.47629435 0.67790205 0.32933075 0.61050910 0.66378586 0.53619921 0.30729600 0.85209727 0.48232826 position of ions in cartesian coordinates (Angst): 4.72398380 2.12286090 4.94416990 5.59994350 4.51611110 4.02238780 3.29241090 3.55196790 6.74536160 3.67977540 5.85442480 5.38649800 3.36205160 2.16224180 5.86449370 6.03029060 2.98822110 4.45072020 2.96503090 5.16332330 6.69370400 5.06532410 5.99012040 4.51213570 3.40327180 1.02628420 6.81937380 2.18082680 2.08951960 4.96073000 6.58666960 2.31985800 3.24841280 7.02012180 3.07072600 5.56313130 1.50182980 5.38373340 6.55447420 3.51168870 5.76884440 7.93661290 3.23664800 8.77909090 4.12979170 4.76294350 6.77902050 3.29330750 6.10509100 6.63785860 5.36199210 3.07296000 8.52097270 4.82328260 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1347 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) : 0.3747371E+03 (-0.1428055E+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 = 1079.62153118 -Hartree energ DENC = -2871.03452090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08985317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01648497 eigenvalues EBANDS = -266.68105609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.73711032 eV energy without entropy = 374.72062536 energy(sigma->0) = 374.73161533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721817E+03 (-0.3598096E+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 = 1079.62153118 -Hartree energ DENC = -2871.03452090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08985317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00533894 eigenvalues EBANDS = -638.85161637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.55540401 eV energy without entropy = 2.55006508 energy(sigma->0) = 2.55362437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9924002E+02 (-0.9890337E+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 = 1079.62153118 -Hartree energ DENC = -2871.03452090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08985317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01432091 eigenvalues EBANDS = -738.10061354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68461118 eV energy without entropy = -96.69893209 energy(sigma->0) = -96.68938482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4537359E+01 (-0.4528140E+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 = 1079.62153118 -Hartree energ DENC = -2871.03452090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08985317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830238 eigenvalues EBANDS = -742.64195417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22197034 eV energy without entropy = -101.24027272 energy(sigma->0) = -101.22807113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8993627E-01 (-0.8989744E-01) number of electron 49.9999982 magnetization augmentation part 2.6983460 magnetization Broyden mixing: rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01 rms(prec ) = 0.27712E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -2871.03452090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08985317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01798945 eigenvalues EBANDS = -742.73157751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31190661 eV energy without entropy = -101.32989607 energy(sigma->0) = -101.31790310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8648810E+01 (-0.3085613E+01) number of electron 49.9999985 magnetization augmentation part 2.1304397 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01 rms(prec ) = 0.13221E+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 = 1079.62153118 -Hartree energ DENC = -2972.98899744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91394699 PAW double counting = 3156.40171590 -3094.79191914 entropy T*S EENTRO = 0.01669649 eigenvalues EBANDS = -637.47122135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66309617 eV energy without entropy = -92.67979267 energy(sigma->0) = -92.66866167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8637111E+00 (-0.1719276E+00) number of electron 49.9999984 magnetization augmentation part 2.0439711 magnetization Broyden mixing: rms(total) = 0.47967E+00 rms(broyden)= 0.47960E+00 rms(prec ) = 0.58373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.1153 1.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -2999.45810351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09093096 PAW double counting = 4874.27837565 -4812.79402450 entropy T*S EENTRO = 0.01494264 eigenvalues EBANDS = -612.18818871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79938510 eV energy without entropy = -91.81432774 energy(sigma->0) = -91.80436598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3767957E+00 (-0.5451121E-01) number of electron 49.9999984 magnetization augmentation part 2.0632745 magnetization Broyden mixing: rms(total) = 0.16284E+00 rms(broyden)= 0.16283E+00 rms(prec ) = 0.22241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1946 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3015.09736572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38872002 PAW double counting = 5644.17557586 -5582.70158296 entropy T*S EENTRO = 0.01386399 eigenvalues EBANDS = -597.45848292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42258935 eV energy without entropy = -91.43645334 energy(sigma->0) = -91.42721068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8287170E-01 (-0.1305183E-01) number of electron 49.9999984 magnetization augmentation part 2.0653822 magnetization Broyden mixing: rms(total) = 0.42283E-01 rms(broyden)= 0.42262E-01 rms(prec ) = 0.86003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 2.4485 1.0970 1.0970 1.6940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3030.94871935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39265599 PAW double counting = 5945.95475550 -5884.53401385 entropy T*S EENTRO = 0.01383285 eigenvalues EBANDS = -582.47491116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33971765 eV energy without entropy = -91.35355049 energy(sigma->0) = -91.34432860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9017816E-02 (-0.4608278E-02) number of electron 49.9999984 magnetization augmentation part 2.0546780 magnetization Broyden mixing: rms(total) = 0.30497E-01 rms(broyden)= 0.30485E-01 rms(prec ) = 0.53618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6586 2.5042 2.5042 0.9549 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3041.02021912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78630832 PAW double counting = 5959.84030886 -5898.43448648 entropy T*S EENTRO = 0.01412402 eigenvalues EBANDS = -572.77341781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33069983 eV energy without entropy = -91.34482386 energy(sigma->0) = -91.33540784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4691912E-02 (-0.1398999E-02) number of electron 49.9999984 magnetization augmentation part 2.0624861 magnetization Broyden mixing: rms(total) = 0.15500E-01 rms(broyden)= 0.15492E-01 rms(prec ) = 0.30538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6784 2.8288 1.9918 1.9918 0.9487 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3042.19874226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68214702 PAW double counting = 5873.31967936 -5811.86459589 entropy T*S EENTRO = 0.01407194 eigenvalues EBANDS = -571.54463429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33539174 eV energy without entropy = -91.34946368 energy(sigma->0) = -91.34008239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2860206E-02 (-0.3061909E-03) number of electron 49.9999984 magnetization augmentation part 2.0625385 magnetization Broyden mixing: rms(total) = 0.11403E-01 rms(broyden)= 0.11402E-01 rms(prec ) = 0.19485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7906 3.6620 2.5470 2.0346 0.9662 1.0236 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3045.29155647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78869251 PAW double counting = 5895.35695136 -5833.90043485 entropy T*S EENTRO = 0.01403060 eigenvalues EBANDS = -568.56261748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33825195 eV energy without entropy = -91.35228255 energy(sigma->0) = -91.34292882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.3849207E-02 (-0.1762810E-03) number of electron 49.9999984 magnetization augmentation part 2.0595879 magnetization Broyden mixing: rms(total) = 0.44368E-02 rms(broyden)= 0.44324E-02 rms(prec ) = 0.87957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8750 4.4398 2.5274 2.2388 1.4912 0.9591 1.0381 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3046.94105488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80705017 PAW double counting = 5897.17477450 -5835.72021002 entropy T*S EENTRO = 0.01407663 eigenvalues EBANDS = -566.93341993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34210116 eV energy without entropy = -91.35617778 energy(sigma->0) = -91.34679337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3415210E-02 (-0.5740589E-04) number of electron 49.9999984 magnetization augmentation part 2.0596133 magnetization Broyden mixing: rms(total) = 0.30998E-02 rms(broyden)= 0.30980E-02 rms(prec ) = 0.52132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9395 5.5871 2.6800 2.3702 1.6090 0.9161 1.0711 1.0711 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.48603689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81031584 PAW double counting = 5902.33660521 -5840.88215901 entropy T*S EENTRO = 0.01411642 eigenvalues EBANDS = -566.39504031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34551637 eV energy without entropy = -91.35963278 energy(sigma->0) = -91.35022184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1446073E-02 (-0.1369731E-04) number of electron 49.9999984 magnetization augmentation part 2.0591214 magnetization Broyden mixing: rms(total) = 0.33124E-02 rms(broyden)= 0.33120E-02 rms(prec ) = 0.46255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 6.1382 2.7344 2.2139 2.0574 1.2293 1.2293 0.9561 0.9561 1.1423 1.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.69621924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81521076 PAW double counting = 5903.79582964 -5842.34316699 entropy T*S EENTRO = 0.01409951 eigenvalues EBANDS = -566.18939850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34696244 eV energy without entropy = -91.36106195 energy(sigma->0) = -91.35166228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1311856E-02 (-0.3497580E-04) number of electron 49.9999984 magnetization augmentation part 2.0603333 magnetization Broyden mixing: rms(total) = 0.20515E-02 rms(broyden)= 0.20492E-02 rms(prec ) = 0.28049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0101 6.8955 3.2339 2.5284 1.9803 1.1538 1.1538 1.2062 0.9550 0.9550 1.0244 1.0244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.50249713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79920923 PAW double counting = 5895.66604986 -5834.21030787 entropy T*S EENTRO = 0.01406658 eigenvalues EBANDS = -566.37147735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34827430 eV energy without entropy = -91.36234088 energy(sigma->0) = -91.35296316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2495861E-03 (-0.4203474E-05) number of electron 49.9999984 magnetization augmentation part 2.0602031 magnetization Broyden mixing: rms(total) = 0.12848E-02 rms(broyden)= 0.12846E-02 rms(prec ) = 0.16954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9699 7.0242 3.3020 2.5417 2.1367 1.4431 1.1050 1.1050 1.1338 1.1338 0.9210 0.9210 0.8714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.54186950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80121373 PAW double counting = 5897.68129278 -5836.22641724 entropy T*S EENTRO = 0.01408708 eigenvalues EBANDS = -566.33351312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34852388 eV energy without entropy = -91.36261096 energy(sigma->0) = -91.35321958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2431866E-03 (-0.5434271E-05) number of electron 49.9999984 magnetization augmentation part 2.0601815 magnetization Broyden mixing: rms(total) = 0.11585E-02 rms(broyden)= 0.11578E-02 rms(prec ) = 0.14607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0185 7.3041 4.0457 2.4872 2.4872 1.8038 1.1331 1.1331 1.0592 1.0592 0.9153 0.9153 0.9485 0.9485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.49922199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79916215 PAW double counting = 5897.25680953 -5835.80164285 entropy T*S EENTRO = 0.01409817 eigenvalues EBANDS = -566.37465446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34876707 eV energy without entropy = -91.36286524 energy(sigma->0) = -91.35346646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9243630E-04 (-0.9675435E-06) number of electron 49.9999984 magnetization augmentation part 2.0600412 magnetization Broyden mixing: rms(total) = 0.53630E-03 rms(broyden)= 0.53620E-03 rms(prec ) = 0.69275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0188 7.6082 4.3071 2.6988 2.4210 1.9142 1.0323 1.0323 1.1598 1.1598 1.0717 1.0717 0.9215 0.9326 0.9326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.50114884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79974366 PAW double counting = 5897.88763960 -5836.43284482 entropy T*S EENTRO = 0.01409140 eigenvalues EBANDS = -566.37302288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34885950 eV energy without entropy = -91.36295090 energy(sigma->0) = -91.35355664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3568928E-04 (-0.1393316E-05) number of electron 49.9999984 magnetization augmentation part 2.0599016 magnetization Broyden mixing: rms(total) = 0.28223E-03 rms(broyden)= 0.28149E-03 rms(prec ) = 0.38159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0257 7.7442 4.6024 2.6931 2.5719 1.7627 1.7627 0.9824 0.9824 1.1706 1.1706 1.1075 1.1075 0.9145 0.9145 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.51534110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80080193 PAW double counting = 5898.36085627 -5836.90629744 entropy T*S EENTRO = 0.01408580 eigenvalues EBANDS = -566.35968302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34889519 eV energy without entropy = -91.36298099 energy(sigma->0) = -91.35359046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.2184646E-04 (-0.3000840E-06) number of electron 49.9999984 magnetization augmentation part 2.0599110 magnetization Broyden mixing: rms(total) = 0.20946E-03 rms(broyden)= 0.20943E-03 rms(prec ) = 0.26917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0427 7.9214 4.9274 2.9093 2.6740 2.1582 1.8659 1.0064 1.0064 1.1735 1.1735 1.0885 1.0885 0.9211 0.9211 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.51018221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80047533 PAW double counting = 5898.40696392 -5836.95236484 entropy T*S EENTRO = 0.01408762 eigenvalues EBANDS = -566.36457923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34891704 eV energy without entropy = -91.36300466 energy(sigma->0) = -91.35361291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5392936E-05 (-0.1379672E-06) number of electron 49.9999984 magnetization augmentation part 2.0599110 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.62153118 -Hartree energ DENC = -3047.51160660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80058248 PAW double counting = 5898.49451737 -5837.03993548 entropy T*S EENTRO = 0.01408990 eigenvalues EBANDS = -566.36325248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34892243 eV energy without entropy = -91.36301233 energy(sigma->0) = -91.35361907 -------------------------------------------------------------------------------------------------------- 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 -79.6885 2 -79.6967 3 -79.7378 4 -79.7214 5 -93.1498 6 -93.1296 7 -93.1616 8 -93.1254 9 -39.6932 10 -39.6664 11 -39.6911 12 -39.6377 13 -39.7165 14 -39.7091 15 -40.3383 16 -39.6723 17 -39.6471 18 -40.3481 E-fermi : -5.7210 XC(G=0): -2.5955 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3212 2.00000 2 -23.7970 2.00000 3 -23.7870 2.00000 4 -23.2425 2.00000 5 -14.2736 2.00000 6 -13.0433 2.00000 7 -13.0375 2.00000 8 -11.0444 2.00000 9 -10.2945 2.00000 10 -9.6758 2.00000 11 -9.4169 2.00000 12 -9.1933 2.00000 13 -9.1360 2.00000 14 -8.9545 2.00000 15 -8.7971 2.00000 16 -8.4817 2.00000 17 -8.1193 2.00000 18 -7.7011 2.00000 19 -7.5995 2.00000 20 -7.1498 2.00000 21 -6.9655 2.00000 22 -6.8359 2.00000 23 -6.2372 2.00160 24 -6.1787 2.00565 25 -5.8843 1.98810 26 0.1873 0.00000 27 0.4012 0.00000 28 0.4964 0.00000 29 0.6110 0.00000 30 0.7627 0.00000 31 1.3032 0.00000 32 1.4023 0.00000 33 1.4973 0.00000 34 1.5343 0.00000 35 1.7747 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3216 2.00000 2 -23.7974 2.00000 3 -23.7875 2.00000 4 -23.2430 2.00000 5 -14.2738 2.00000 6 -13.0437 2.00000 7 -13.0379 2.00000 8 -11.0449 2.00000 9 -10.2928 2.00000 10 -9.6779 2.00000 11 -9.4166 2.00000 12 -9.1945 2.00000 13 -9.1367 2.00000 14 -8.9550 2.00000 15 -8.7971 2.00000 16 -8.4823 2.00000 17 -8.1199 2.00000 18 -7.7017 2.00000 19 -7.6005 2.00000 20 -7.1511 2.00000 21 -6.9665 2.00000 22 -6.8370 2.00000 23 -6.2335 2.00174 24 -6.1792 2.00560 25 -5.8915 2.00458 26 0.3182 0.00000 27 0.3411 0.00000 28 0.6125 0.00000 29 0.6721 0.00000 30 0.7237 0.00000 31 0.9351 0.00000 32 1.4345 0.00000 33 1.4558 0.00000 34 1.6743 0.00000 35 1.7242 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 ----------------------------------------------------------------------------------------------- -.353E+02 0.189E+03 0.588E+02 0.363E+02 -.207E+03 -.672E+02 -.101E+01 0.176E+02 0.847E+01 0.841E-04 0.800E-04 0.108E-03 -.118E+03 -.407E+02 0.166E+03 0.120E+03 0.416E+02 -.185E+03 -.204E+01 -.965E+00 0.183E+02 0.243E-03 0.203E-03 -.329E-03 0.711E+02 0.535E+02 -.189E+03 -.660E+02 -.580E+02 0.208E+03 -.509E+01 0.452E+01 -.182E+02 -.795E-04 -.360E-04 0.420E-03 0.963E+02 -.157E+03 0.211E+02 -.110E+03 0.168E+03 -.299E+02 0.132E+02 -.108E+02 0.869E+01 0.130E-03 0.302E-04 0.914E-04 0.113E+03 0.140E+03 -.263E+02 -.116E+03 -.143E+03 0.264E+02 0.258E+01 0.229E+01 -.408E-01 0.689E-04 0.226E-03 0.193E-03 -.168E+03 0.768E+02 0.412E+02 0.172E+03 -.778E+02 -.410E+02 -.331E+01 0.101E+01 -.131E+00 -.127E-03 0.117E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3489224330 eV energy without entropy= -91.3630123298 energy(sigma->0) = -91.35361907 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.215 2 1.236 2.975 0.005 4.215 3 1.236 2.972 0.005 4.213 4 1.236 2.975 0.005 4.216 5 0.673 0.955 0.304 1.932 6 0.672 0.956 0.306 1.934 7 0.673 0.958 0.306 1.937 8 0.673 0.957 0.306 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 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 26.13 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.037 User time (sec): 158.189 System time (sec): 0.848 Elapsed time (sec): 159.153 Maximum memory used (kb): 888268. Average memory used (kb): N/A Minor page faults: 172251 Major page faults: 0 Voluntary context switches: 1999