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 09:14:43 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 0.474 0.216 0.493- 6 1.64 5 1.65 2 0.587 0.454 0.428- 8 1.64 6 1.64 3 0.315 0.352 0.669- 5 1.65 7 1.65 4 0.364 0.575 0.523- 7 1.64 8 1.65 5 0.333 0.216 0.579- 9 1.49 10 1.50 3 1.65 1 1.65 6 0.613 0.294 0.454- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.298 0.516 0.661- 13 1.48 14 1.49 4 1.64 3 1.65 8 0.508 0.596 0.444- 16 1.48 17 1.48 2 1.64 4 1.65 9 0.335 0.101 0.673- 5 1.49 10 0.221 0.206 0.479- 5 1.50 11 0.664 0.235 0.327- 6 1.49 12 0.711 0.278 0.565- 6 1.49 13 0.153 0.550 0.659- 7 1.48 14 0.368 0.573 0.779- 7 1.49 15 0.315 0.918 0.475- 18 0.75 16 0.475 0.651 0.311- 8 1.48 17 0.594 0.689 0.522- 8 1.48 18 0.281 0.853 0.491- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.473904900 0.215768920 0.493432240 0.587367530 0.454379720 0.427859960 0.315312750 0.352249360 0.668969110 0.364478780 0.574571950 0.522571720 0.332910170 0.215828920 0.578579360 0.612657160 0.294260230 0.453527510 0.297734020 0.516009870 0.660952480 0.507804360 0.596430370 0.444469620 0.334958830 0.100965020 0.673355860 0.221424190 0.206376470 0.479402670 0.663557890 0.234913320 0.327038560 0.710894040 0.277752200 0.564536180 0.153366680 0.550294700 0.659285670 0.367845150 0.572903780 0.778918580 0.314937970 0.917704110 0.475337200 0.475498490 0.650670480 0.310581040 0.594483150 0.688819290 0.521680310 0.280950100 0.852619140 0.490559700 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) 0.47390490 0.21576892 0.49343224 0.58736753 0.45437972 0.42785996 0.31531275 0.35224936 0.66896911 0.36447878 0.57457195 0.52257172 0.33291017 0.21582892 0.57857936 0.61265716 0.29426023 0.45352751 0.29773402 0.51600987 0.66095248 0.50780436 0.59643037 0.44446962 0.33495883 0.10096502 0.67335586 0.22142419 0.20637647 0.47940267 0.66355789 0.23491332 0.32703856 0.71089404 0.27775220 0.56453618 0.15336668 0.55029470 0.65928567 0.36784515 0.57290378 0.77891858 0.31493797 0.91770411 0.47533720 0.47549849 0.65067048 0.31058104 0.59448315 0.68881929 0.52168031 0.28095010 0.85261914 0.49055970 position of ions in cartesian coordinates (Angst): 4.73904900 2.15768920 4.93432240 5.87367530 4.54379720 4.27859960 3.15312750 3.52249360 6.68969110 3.64478780 5.74571950 5.22571720 3.32910170 2.15828920 5.78579360 6.12657160 2.94260230 4.53527510 2.97734020 5.16009870 6.60952480 5.07804360 5.96430370 4.44469620 3.34958830 1.00965020 6.73355860 2.21424190 2.06376470 4.79402670 6.63557890 2.34913320 3.27038560 7.10894040 2.77752200 5.64536180 1.53366680 5.50294700 6.59285670 3.67845150 5.72903780 7.78918580 3.14937970 9.17704110 4.75337200 4.75498490 6.50670480 3.10581040 5.94483150 6.88819290 5.21680310 2.80950100 8.52619140 4.90559700 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3741069E+03 (-0.1428241E+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 = 1074.91160629 -Hartree energ DENC = -2866.39073023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06980788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00141645 eigenvalues EBANDS = -267.21001490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.10690348 eV energy without entropy = 374.10548703 energy(sigma->0) = 374.10643133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3708382E+03 (-0.3594004E+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 = 1074.91160629 -Hartree energ DENC = -2866.39073023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06980788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00870115 eigenvalues EBANDS = -638.05549068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26871241 eV energy without entropy = 3.26001126 energy(sigma->0) = 3.26581202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9980788E+02 (-0.9949493E+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 = 1074.91160629 -Hartree energ DENC = -2866.39073023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06980788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01393935 eigenvalues EBANDS = -737.86860714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.53916585 eV energy without entropy = -96.55310520 energy(sigma->0) = -96.54381230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4684549E+01 (-0.4672141E+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 = 1074.91160629 -Hartree energ DENC = -2866.39073023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06980788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01667461 eigenvalues EBANDS = -742.55589132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22371478 eV energy without entropy = -101.24038939 energy(sigma->0) = -101.22927298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9291214E-01 (-0.9286541E-01) number of electron 49.9999859 magnetization augmentation part 2.7011208 magnetization Broyden mixing: rms(total) = 0.22690E+01 rms(broyden)= 0.22681E+01 rms(prec ) = 0.27719E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -2866.39073023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06980788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01641741 eigenvalues EBANDS = -742.64854626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31662691 eV energy without entropy = -101.33304432 energy(sigma->0) = -101.32209938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8662406E+01 (-0.3088308E+01) number of electron 49.9999881 magnetization augmentation part 2.1319014 magnetization Broyden mixing: rms(total) = 0.11872E+01 rms(broyden)= 0.11868E+01 rms(prec ) = 0.13193E+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 = 1074.91160629 -Hartree energ DENC = -2968.14088890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90859426 PAW double counting = 3155.04791732 -3093.43903546 entropy T*S EENTRO = 0.01813981 eigenvalues EBANDS = -637.59570533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65422082 eV energy without entropy = -92.67236064 energy(sigma->0) = -92.66026743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8652036E+00 (-0.1695924E+00) number of electron 49.9999883 magnetization augmentation part 2.0471253 magnetization Broyden mixing: rms(total) = 0.47965E+00 rms(broyden)= 0.47958E+00 rms(prec ) = 0.58292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 1.1116 1.4484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -2994.32024808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08489034 PAW double counting = 4864.43641765 -4802.95328616 entropy T*S EENTRO = 0.01569022 eigenvalues EBANDS = -612.59923870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78901725 eV energy without entropy = -91.80470746 energy(sigma->0) = -91.79424732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3742193E+00 (-0.5467122E-01) number of electron 49.9999882 magnetization augmentation part 2.0652850 magnetization Broyden mixing: rms(total) = 0.16093E+00 rms(broyden)= 0.16092E+00 rms(prec ) = 0.21911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1902 1.1133 1.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3009.94958183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39923127 PAW double counting = 5641.61156250 -5580.14152454 entropy T*S EENTRO = 0.01396226 eigenvalues EBANDS = -597.89520512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41479797 eV energy without entropy = -91.42876023 energy(sigma->0) = -91.41945206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7905477E-01 (-0.1293933E-01) number of electron 49.9999882 magnetization augmentation part 2.0678330 magnetization Broyden mixing: rms(total) = 0.42041E-01 rms(broyden)= 0.42020E-01 rms(prec ) = 0.84346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5884 2.4573 1.0993 1.0993 1.6976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3025.44494731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38972506 PAW double counting = 5934.67903648 -5873.26134248 entropy T*S EENTRO = 0.01379218 eigenvalues EBANDS = -583.25876461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33574320 eV energy without entropy = -91.34953537 energy(sigma->0) = -91.34034059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8255885E-02 (-0.4575557E-02) number of electron 49.9999883 magnetization augmentation part 2.0568706 magnetization Broyden mixing: rms(total) = 0.30557E-01 rms(broyden)= 0.30545E-01 rms(prec ) = 0.52821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 2.5074 2.5074 0.9533 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3035.44131988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78754487 PAW double counting = 5949.88372014 -5888.48214625 entropy T*S EENTRO = 0.01414282 eigenvalues EBANDS = -573.63618649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32748731 eV energy without entropy = -91.34163013 energy(sigma->0) = -91.33220159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4977484E-02 (-0.1470851E-02) number of electron 49.9999882 magnetization augmentation part 2.0650206 magnetization Broyden mixing: rms(total) = 0.15608E-01 rms(broyden)= 0.15599E-01 rms(prec ) = 0.30123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6952 2.8708 2.0300 2.0300 0.9399 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3036.42767723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67724385 PAW double counting = 5863.04952154 -5801.59831631 entropy T*S EENTRO = 0.01411725 eigenvalues EBANDS = -572.59411138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33246480 eV energy without entropy = -91.34658204 energy(sigma->0) = -91.33717055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2932836E-02 (-0.3047352E-03) number of electron 49.9999882 magnetization augmentation part 2.0650210 magnetization Broyden mixing: rms(total) = 0.11264E-01 rms(broyden)= 0.11263E-01 rms(prec ) = 0.18929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8339 3.8332 2.5286 2.1513 1.1684 1.1684 0.9340 1.0536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3039.54739623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78820550 PAW double counting = 5887.57925881 -5826.12710500 entropy T*S EENTRO = 0.01408268 eigenvalues EBANDS = -569.58920088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33539763 eV energy without entropy = -91.34948031 energy(sigma->0) = -91.34009186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3750822E-02 (-0.2629059E-03) number of electron 49.9999882 magnetization augmentation part 2.0610607 magnetization Broyden mixing: rms(total) = 0.56583E-02 rms(broyden)= 0.56523E-02 rms(prec ) = 0.93577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8802 4.4558 2.5753 2.0919 1.6515 1.1558 1.1558 0.9561 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.38018372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81613304 PAW double counting = 5892.12888139 -5830.68133114 entropy T*S EENTRO = 0.01416184 eigenvalues EBANDS = -567.78356735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33914845 eV energy without entropy = -91.35331029 energy(sigma->0) = -91.34386907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3336453E-02 (-0.9769968E-04) number of electron 49.9999882 magnetization augmentation part 2.0630280 magnetization Broyden mixing: rms(total) = 0.30293E-02 rms(broyden)= 0.30267E-02 rms(prec ) = 0.50273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9693 5.7071 2.6998 2.3877 1.7680 1.1195 1.1195 0.9147 1.0037 1.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.48538884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79551842 PAW double counting = 5889.31611139 -5827.86459953 entropy T*S EENTRO = 0.01421734 eigenvalues EBANDS = -567.66510116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34248491 eV energy without entropy = -91.35670225 energy(sigma->0) = -91.34722402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1158783E-02 (-0.1772131E-04) number of electron 49.9999882 magnetization augmentation part 2.0624323 magnetization Broyden mixing: rms(total) = 0.19503E-02 rms(broyden)= 0.19497E-02 rms(prec ) = 0.32339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9428 6.0415 2.7470 2.0951 2.0951 0.9473 0.9473 1.1490 1.1490 1.1284 1.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.77654529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80675544 PAW double counting = 5893.55207162 -5832.10356039 entropy T*S EENTRO = 0.01420747 eigenvalues EBANDS = -567.38333002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34364369 eV energy without entropy = -91.35785116 energy(sigma->0) = -91.34837951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1004563E-02 (-0.1649323E-04) number of electron 49.9999882 magnetization augmentation part 2.0625104 magnetization Broyden mixing: rms(total) = 0.11723E-02 rms(broyden)= 0.11708E-02 rms(prec ) = 0.19454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0218 6.8761 3.2230 2.5430 2.0117 1.2912 1.1645 1.1645 0.9499 0.9499 1.0328 1.0328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.67644519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79838422 PAW double counting = 5889.27916426 -5827.82905933 entropy T*S EENTRO = 0.01416236 eigenvalues EBANDS = -567.47761206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34464825 eV energy without entropy = -91.35881061 energy(sigma->0) = -91.34936904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4160905E-03 (-0.3561621E-05) number of electron 49.9999882 magnetization augmentation part 2.0624749 magnetization Broyden mixing: rms(total) = 0.11384E-02 rms(broyden)= 0.11383E-02 rms(prec ) = 0.15354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9911 7.0951 3.4183 2.5762 2.0080 1.7182 1.0097 1.0097 1.1504 1.1504 0.9379 0.9379 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.70847303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79988740 PAW double counting = 5890.45788823 -5829.00824255 entropy T*S EENTRO = 0.01417530 eigenvalues EBANDS = -567.44705716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34506434 eV energy without entropy = -91.35923964 energy(sigma->0) = -91.34978944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1436509E-03 (-0.1682412E-05) number of electron 49.9999882 magnetization augmentation part 2.0625090 magnetization Broyden mixing: rms(total) = 0.55198E-03 rms(broyden)= 0.55170E-03 rms(prec ) = 0.77639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0950 7.4773 4.2749 2.5533 2.5533 1.8336 1.0933 1.0933 1.1556 1.1556 1.1128 1.0136 0.9594 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.68466646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79876790 PAW double counting = 5889.53639317 -5828.08654973 entropy T*S EENTRO = 0.01418889 eigenvalues EBANDS = -567.47009926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34520800 eV energy without entropy = -91.35939688 energy(sigma->0) = -91.34993763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.1406805E-03 (-0.2456320E-05) number of electron 49.9999882 magnetization augmentation part 2.0624580 magnetization Broyden mixing: rms(total) = 0.47216E-03 rms(broyden)= 0.47177E-03 rms(prec ) = 0.60515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0344 7.5783 4.4024 2.6201 2.4988 1.8490 1.0947 1.0947 1.1614 1.1614 1.2032 0.9656 0.9656 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.65750235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79759999 PAW double counting = 5889.08314106 -5827.63331059 entropy T*S EENTRO = 0.01419614 eigenvalues EBANDS = -567.49623041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34534868 eV energy without entropy = -91.35954482 energy(sigma->0) = -91.35008072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1583663E-04 (-0.1564727E-06) number of electron 49.9999882 magnetization augmentation part 2.0624358 magnetization Broyden mixing: rms(total) = 0.24142E-03 rms(broyden)= 0.24140E-03 rms(prec ) = 0.32529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0924 7.8537 4.6791 2.6805 2.6805 1.9844 1.7884 1.1817 1.1817 1.1585 1.1585 1.1149 1.1149 0.9535 0.9535 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.66656641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79814538 PAW double counting = 5889.47905654 -5828.02933021 entropy T*S EENTRO = 0.01418896 eigenvalues EBANDS = -567.48761626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34536451 eV energy without entropy = -91.35955347 energy(sigma->0) = -91.35009417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.2207784E-04 (-0.7697020E-06) number of electron 49.9999882 magnetization augmentation part 2.0623603 magnetization Broyden mixing: rms(total) = 0.35291E-03 rms(broyden)= 0.35258E-03 rms(prec ) = 0.44377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0433 7.9340 4.8728 2.9663 2.5877 1.9892 1.9892 1.1629 1.1629 1.1322 1.1322 1.0150 1.0150 0.9429 0.9429 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.67664320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79876007 PAW double counting = 5889.79891848 -5828.34935943 entropy T*S EENTRO = 0.01417964 eigenvalues EBANDS = -567.47799963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34538659 eV energy without entropy = -91.35956623 energy(sigma->0) = -91.35011314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.9098803E-06 (-0.1174926E-06) number of electron 49.9999882 magnetization augmentation part 2.0623603 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.91160629 -Hartree energ DENC = -3041.67170100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79846121 PAW double counting = 5889.70019580 -5828.25057957 entropy T*S EENTRO = 0.01418507 eigenvalues EBANDS = -567.48270649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34538750 eV energy without entropy = -91.35957257 energy(sigma->0) = -91.35011586 -------------------------------------------------------------------------------------------------------- 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 -79.7126 2 -79.7591 3 -79.7240 4 -79.7679 5 -93.1615 6 -93.1623 7 -93.1813 8 -93.1551 9 -39.6586 10 -39.6330 11 -39.6403 12 -39.6264 13 -39.7624 14 -39.7246 15 -40.4544 16 -39.6980 17 -39.6921 18 -40.4544 E-fermi : -5.6980 XC(G=0): -2.5955 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3362 2.00000 2 -23.8125 2.00000 3 -23.8069 2.00000 4 -23.2676 2.00000 5 -14.3182 2.00000 6 -13.1233 2.00000 7 -13.0624 2.00000 8 -11.1178 2.00000 9 -10.2760 2.00000 10 -9.6047 2.00000 11 -9.3214 2.00000 12 -9.2191 2.00000 13 -9.1813 2.00000 14 -9.0683 2.00000 15 -8.7647 2.00000 16 -8.6473 2.00000 17 -8.1750 2.00000 18 -7.5958 2.00000 19 -7.5639 2.00000 20 -7.2799 2.00000 21 -7.0798 2.00000 22 -6.8834 2.00000 23 -6.1995 2.00224 24 -6.1602 2.00517 25 -5.8615 1.98861 26 0.1585 0.00000 27 0.3828 0.00000 28 0.5379 0.00000 29 0.5518 0.00000 30 0.7476 0.00000 31 1.3022 0.00000 32 1.3771 0.00000 33 1.5347 0.00000 34 1.5506 0.00000 35 1.7677 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3366 2.00000 2 -23.8131 2.00000 3 -23.8074 2.00000 4 -23.2681 2.00000 5 -14.3185 2.00000 6 -13.1235 2.00000 7 -13.0629 2.00000 8 -11.1183 2.00000 9 -10.2744 2.00000 10 -9.6063 2.00000 11 -9.3212 2.00000 12 -9.2208 2.00000 13 -9.1817 2.00000 14 -9.0687 2.00000 15 -8.7647 2.00000 16 -8.6480 2.00000 17 -8.1758 2.00000 18 -7.5963 2.00000 19 -7.5655 2.00000 20 -7.2804 2.00000 21 -7.0803 2.00000 22 -6.8844 2.00000 23 -6.2000 2.00222 24 -6.1592 2.00528 25 -5.8669 2.00103 26 0.2908 0.00000 27 0.3421 0.00000 28 0.5149 0.00000 29 0.7192 0.00000 30 0.7434 0.00000 31 0.9624 0.00000 32 1.3612 0.00000 33 1.5403 0.00000 34 1.6431 0.00000 35 1.7394 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.326E+02 0.181E+03 0.636E+02 0.328E+02 -.196E+03 -.724E+02 -.259E+00 0.155E+02 0.894E+01 0.368E-04 -.541E-03 -.389E-03 -.165E+03 -.512E+02 0.110E+03 0.176E+03 0.544E+02 -.118E+03 -.109E+02 -.337E+01 0.855E+01 0.924E-04 -.124E-04 -.250E-03 0.940E+02 0.543E+02 -.187E+03 -.939E+02 -.596E+02 0.206E+03 -.431E-01 0.534E+01 -.194E+02 -.729E-04 -.120E-03 -.608E-04 0.108E+03 -.146E+03 0.497E+02 -.123E+03 0.153E+03 -.617E+02 0.149E+02 -.717E+01 0.121E+02 0.278E-03 0.304E-03 0.194E-04 0.110E+03 0.139E+03 -.174E+02 -.113E+03 -.142E+03 0.174E+02 0.252E+01 0.240E+01 -.247E-01 0.642E-03 -.469E-03 -.596E-03 -.163E+03 0.844E+02 0.393E+02 0.166E+03 -.863E+02 -.395E+02 -.323E+01 0.182E+01 0.166E+00 -.751E-03 0.354E-03 -.310E-04 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--------------------------------------------------- free energy TOTEN = -91.3453875002 eV energy without entropy= -91.3595725671 energy(sigma->0) = -91.35011586 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.233 2.983 0.004 4.220 3 1.237 2.969 0.005 4.211 4 1.237 2.971 0.005 4.213 5 0.672 0.950 0.303 1.925 6 0.670 0.953 0.308 1.930 7 0.674 0.957 0.304 1.935 8 0.673 0.959 0.309 1.941 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 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 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.381 User time (sec): 157.561 System time (sec): 0.820 Elapsed time (sec): 158.530 Maximum memory used (kb): 891008. Average memory used (kb): N/A Minor page faults: 131344 Major page faults: 0 Voluntary context switches: 2631