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 02:46:49 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 0.465 0.245 0.488- 5 1.64 6 1.65 2 0.526 0.485 0.383- 6 1.63 8 1.65 3 0.318 0.357 0.687- 7 1.64 5 1.64 4 0.324 0.607 0.595- 18 0.97 7 1.66 5 0.328 0.235 0.577- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.586 0.342 0.433- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.268 0.511 0.718- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.543 0.649 0.377- 15 1.48 17 1.49 16 1.49 2 1.65 9 0.332 0.108 0.653- 5 1.49 10 0.210 0.240 0.487- 5 1.49 11 0.648 0.271 0.318- 6 1.49 12 0.682 0.366 0.544- 6 1.49 13 0.119 0.516 0.724- 7 1.49 14 0.329 0.550 0.848- 7 1.49 15 0.412 0.712 0.346- 8 1.48 16 0.638 0.681 0.267- 8 1.49 17 0.599 0.704 0.503- 8 1.49 18 0.283 0.695 0.585- 4 0.97 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) 0.464774370 0.244793070 0.487905110 0.526190800 0.485235410 0.383110240 0.318061190 0.357247080 0.686621000 0.323568990 0.606795160 0.594618220 0.327590510 0.235091150 0.577495070 0.585554610 0.341860810 0.432662780 0.268350470 0.510514270 0.717585510 0.542876530 0.649327770 0.376854280 0.332158440 0.107553740 0.653493220 0.209692920 0.239728200 0.486869440 0.648244790 0.270767690 0.317549020 0.682455460 0.365782340 0.543582970 0.119250690 0.516154920 0.723790500 0.329088250 0.550488690 0.847517550 0.411827210 0.711664610 0.346431920 0.638099470 0.680517150 0.266541100 0.599067400 0.704033660 0.503477820 0.283234040 0.694962290 0.584952160 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) 0.46477437 0.24479307 0.48790511 0.52619080 0.48523541 0.38311024 0.31806119 0.35724708 0.68662100 0.32356899 0.60679516 0.59461822 0.32759051 0.23509115 0.57749507 0.58555461 0.34186081 0.43266278 0.26835047 0.51051427 0.71758551 0.54287653 0.64932777 0.37685428 0.33215844 0.10755374 0.65349322 0.20969292 0.23972820 0.48686944 0.64824479 0.27076769 0.31754902 0.68245546 0.36578234 0.54358297 0.11925069 0.51615492 0.72379050 0.32908825 0.55048869 0.84751755 0.41182721 0.71166461 0.34643192 0.63809947 0.68051715 0.26654110 0.59906740 0.70403366 0.50347782 0.28323404 0.69496229 0.58495216 position of ions in cartesian coordinates (Angst): 4.64774370 2.44793070 4.87905110 5.26190800 4.85235410 3.83110240 3.18061190 3.57247080 6.86621000 3.23568990 6.06795160 5.94618220 3.27590510 2.35091150 5.77495070 5.85554610 3.41860810 4.32662780 2.68350470 5.10514270 7.17585510 5.42876530 6.49327770 3.76854280 3.32158440 1.07553740 6.53493220 2.09692920 2.39728200 4.86869440 6.48244790 2.70767690 3.17549020 6.82455460 3.65782340 5.43582970 1.19250690 5.16154920 7.23790500 3.29088250 5.50488690 8.47517550 4.11827210 7.11664610 3.46431920 6.38099470 6.80517150 2.66541100 5.99067400 7.04033660 5.03477820 2.83234040 6.94962290 5.84952160 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4061 (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 : 632 total energy-change (2. order) : 0.3662921E+03 (-0.1431988E+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 = 941.30057769 -Hartree energ DENC = -2735.36659850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91718713 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00535484 eigenvalues EBANDS = -272.28928643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.29205273 eV energy without entropy = 366.28669789 energy(sigma->0) = 366.29026778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3638025E+03 (-0.3515347E+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 = 941.30057769 -Hartree energ DENC = -2735.36659850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91718713 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00193507 eigenvalues EBANDS = -636.08836934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.48955004 eV energy without entropy = 2.48761497 energy(sigma->0) = 2.48890502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9828813E+02 (-0.9796894E+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 = 941.30057769 -Hartree energ DENC = -2735.36659850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91718713 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02605483 eigenvalues EBANDS = -734.40061609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.79857694 eV energy without entropy = -95.82463177 energy(sigma->0) = -95.80726189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4407673E+01 (-0.4398191E+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 = 941.30057769 -Hartree energ DENC = -2735.36659850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91718713 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02940245 eigenvalues EBANDS = -738.81163708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20625032 eV energy without entropy = -100.23565276 energy(sigma->0) = -100.21605113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8770647E-01 (-0.8767099E-01) number of electron 49.9999843 magnetization augmentation part 2.6700923 magnetization Broyden mixing: rms(total) = 0.22240E+01 rms(broyden)= 0.22230E+01 rms(prec ) = 0.27348E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2735.36659850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91718713 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02919527 eigenvalues EBANDS = -738.89913638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29395679 eV energy without entropy = -100.32315206 energy(sigma->0) = -100.30368855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8592848E+01 (-0.3067719E+01) number of electron 49.9999868 magnetization augmentation part 2.1099208 magnetization Broyden mixing: rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01 rms(prec ) = 0.13013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 1.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2838.57783910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63027210 PAW double counting = 3108.28930602 -3046.70212956 entropy T*S EENTRO = 0.02568114 eigenvalues EBANDS = -632.30212824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70110875 eV energy without entropy = -91.72678989 energy(sigma->0) = -91.70966913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8480969E+00 (-0.1824164E+00) number of electron 49.9999870 magnetization augmentation part 2.0236331 magnetization Broyden mixing: rms(total) = 0.48300E+00 rms(broyden)= 0.48293E+00 rms(prec ) = 0.59285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 1.1383 1.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2865.54206197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74280384 PAW double counting = 4734.64434192 -4673.17351615 entropy T*S EENTRO = 0.02628855 eigenvalues EBANDS = -606.48659692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85301185 eV energy without entropy = -90.87930040 energy(sigma->0) = -90.86177470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4027955E+00 (-0.5713316E-01) number of electron 49.9999869 magnetization augmentation part 2.0470087 magnetization Broyden mixing: rms(total) = 0.16814E+00 rms(broyden)= 0.16812E+00 rms(prec ) = 0.23515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 2.1729 1.0943 1.0943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2881.11322791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99846874 PAW double counting = 5455.54126289 -5394.07686245 entropy T*S EENTRO = 0.02613448 eigenvalues EBANDS = -591.76172101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45021638 eV energy without entropy = -90.47635086 energy(sigma->0) = -90.45892787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9483739E-01 (-0.1268745E-01) number of electron 49.9999868 magnetization augmentation part 2.0507778 magnetization Broyden mixing: rms(total) = 0.47293E-01 rms(broyden)= 0.47262E-01 rms(prec ) = 0.95919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.2873 1.1466 1.1466 0.9602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2896.76430231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98223377 PAW double counting = 5755.79228852 -5694.38251023 entropy T*S EENTRO = 0.02492876 eigenvalues EBANDS = -576.94374637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35537899 eV energy without entropy = -90.38030775 energy(sigma->0) = -90.36368857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9011798E-02 (-0.3711464E-02) number of electron 49.9999869 magnetization augmentation part 2.0431285 magnetization Broyden mixing: rms(total) = 0.34440E-01 rms(broyden)= 0.34425E-01 rms(prec ) = 0.68033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 2.2136 1.6489 0.8819 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2903.15009495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26486115 PAW double counting = 5789.57204139 -5728.17526298 entropy T*S EENTRO = 0.02560092 eigenvalues EBANDS = -570.81924161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34636719 eV energy without entropy = -90.37196811 energy(sigma->0) = -90.35490083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.2149436E-02 (-0.8824779E-03) number of electron 49.9999869 magnetization augmentation part 2.0436622 magnetization Broyden mixing: rms(total) = 0.18328E-01 rms(broyden)= 0.18305E-01 rms(prec ) = 0.44973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 2.4447 2.4447 1.0747 1.0747 0.8574 0.8574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2906.45517467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32372278 PAW double counting = 5759.78650418 -5698.36391567 entropy T*S EENTRO = 0.02621364 eigenvalues EBANDS = -567.60159578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34851663 eV energy without entropy = -90.37473027 energy(sigma->0) = -90.35725451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.1786026E-02 (-0.3589329E-03) number of electron 49.9999869 magnetization augmentation part 2.0434576 magnetization Broyden mixing: rms(total) = 0.12082E-01 rms(broyden)= 0.12078E-01 rms(prec ) = 0.27011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 2.6862 2.6862 1.1744 1.1744 1.0116 0.9144 0.9144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2910.07999962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42520801 PAW double counting = 5750.72790502 -5689.29210032 entropy T*S EENTRO = 0.02611367 eigenvalues EBANDS = -564.09315829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35030265 eV energy without entropy = -90.37641632 energy(sigma->0) = -90.35900721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.4463472E-02 (-0.3520518E-03) number of electron 49.9999869 magnetization augmentation part 2.0444088 magnetization Broyden mixing: rms(total) = 0.87719E-02 rms(broyden)= 0.87644E-02 rms(prec ) = 0.16483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6303 3.3292 2.5759 2.2138 1.1240 1.1240 0.9277 0.8740 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2911.89452731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43588118 PAW double counting = 5734.40269422 -5672.95437428 entropy T*S EENTRO = 0.02605472 eigenvalues EBANDS = -562.30622354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35476612 eV energy without entropy = -90.38082085 energy(sigma->0) = -90.36345103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.4726323E-02 (-0.1108200E-03) number of electron 49.9999869 magnetization augmentation part 2.0425535 magnetization Broyden mixing: rms(total) = 0.50747E-02 rms(broyden)= 0.50720E-02 rms(prec ) = 0.88651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7122 4.4604 2.5856 2.2912 1.1719 1.0839 1.0839 0.9307 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.37741004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46963356 PAW double counting = 5739.01910227 -5677.57285135 entropy T*S EENTRO = 0.02602090 eigenvalues EBANDS = -560.85971668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35949245 eV energy without entropy = -90.38551335 energy(sigma->0) = -90.36816608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1895351E-02 (-0.3401706E-04) number of electron 49.9999869 magnetization augmentation part 2.0430912 magnetization Broyden mixing: rms(total) = 0.24089E-02 rms(broyden)= 0.24067E-02 rms(prec ) = 0.50491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7380 5.1429 2.5916 2.3818 1.2150 1.2150 0.9395 1.0464 1.0464 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.54735260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45977074 PAW double counting = 5733.57715164 -5672.12866299 entropy T*S EENTRO = 0.02606674 eigenvalues EBANDS = -560.68409021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36138780 eV energy without entropy = -90.38745454 energy(sigma->0) = -90.37007671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1620012E-02 (-0.1280024E-04) number of electron 49.9999869 magnetization augmentation part 2.0431971 magnetization Broyden mixing: rms(total) = 0.15240E-02 rms(broyden)= 0.15236E-02 rms(prec ) = 0.31688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8071 5.7987 2.7570 2.2988 1.7865 0.9103 0.9103 1.1968 1.1968 1.0535 1.0535 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.64040367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45640466 PAW double counting = 5733.87516131 -5672.42694342 entropy T*S EENTRO = 0.02606594 eigenvalues EBANDS = -560.58902152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36300781 eV energy without entropy = -90.38907374 energy(sigma->0) = -90.37169645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1175484E-02 (-0.1082254E-04) number of electron 49.9999869 magnetization augmentation part 2.0433172 magnetization Broyden mixing: rms(total) = 0.81206E-03 rms(broyden)= 0.81175E-03 rms(prec ) = 0.15548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9926 6.9696 3.6562 2.5359 2.3005 0.9045 0.9045 1.2148 1.2148 1.1253 1.1253 1.0484 0.9111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.63455392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44991153 PAW double counting = 5733.66143772 -5672.21302387 entropy T*S EENTRO = 0.02607791 eigenvalues EBANDS = -560.58976156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36418329 eV energy without entropy = -90.39026121 energy(sigma->0) = -90.37287593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4579897E-03 (-0.5028806E-05) number of electron 49.9999869 magnetization augmentation part 2.0433206 magnetization Broyden mixing: rms(total) = 0.51834E-03 rms(broyden)= 0.51816E-03 rms(prec ) = 0.76893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9757 7.2470 3.7501 2.3963 2.3963 1.6106 1.2513 1.2513 0.9052 0.9052 1.0797 1.0797 0.9057 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.64407942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44914099 PAW double counting = 5734.93896513 -5673.49059572 entropy T*S EENTRO = 0.02607118 eigenvalues EBANDS = -560.57987233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36464128 eV energy without entropy = -90.39071246 energy(sigma->0) = -90.37333168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1258036E-03 (-0.9027903E-06) number of electron 49.9999869 magnetization augmentation part 2.0432710 magnetization Broyden mixing: rms(total) = 0.21552E-03 rms(broyden)= 0.21532E-03 rms(prec ) = 0.38226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0533 7.6263 4.4137 2.7051 2.3048 2.1248 0.9057 0.9057 1.2372 1.2372 1.2320 1.0932 1.0932 0.9334 0.9334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.63167912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44947418 PAW double counting = 5735.26376026 -5673.81540326 entropy T*S EENTRO = 0.02606701 eigenvalues EBANDS = -560.59271503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36476709 eV energy without entropy = -90.39083409 energy(sigma->0) = -90.37345609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.6664203E-04 (-0.1056737E-05) number of electron 49.9999869 magnetization augmentation part 2.0432243 magnetization Broyden mixing: rms(total) = 0.22425E-03 rms(broyden)= 0.22417E-03 rms(prec ) = 0.29339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0339 7.7321 4.6176 2.7572 2.5176 2.0976 1.4653 1.1993 1.1993 0.9051 0.9051 1.0684 1.0684 1.0311 1.0311 0.9130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.63130618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44990093 PAW double counting = 5735.24964045 -5673.80132027 entropy T*S EENTRO = 0.02606942 eigenvalues EBANDS = -560.59354698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36483373 eV energy without entropy = -90.39090315 energy(sigma->0) = -90.37352354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1263592E-04 (-0.2157073E-06) number of electron 49.9999869 magnetization augmentation part 2.0432307 magnetization Broyden mixing: rms(total) = 0.14409E-03 rms(broyden)= 0.14402E-03 rms(prec ) = 0.19197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0357 7.7855 4.8230 2.8326 2.5989 2.1593 1.4994 1.4994 0.9059 0.9059 1.2104 1.2104 1.1100 1.1100 0.9988 0.9818 0.9397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.62876464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44963572 PAW double counting = 5734.94708605 -5673.49874410 entropy T*S EENTRO = 0.02607086 eigenvalues EBANDS = -560.59585914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36484636 eV energy without entropy = -90.39091722 energy(sigma->0) = -90.37353665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.5545507E-05 (-0.1570587E-06) number of electron 49.9999869 magnetization augmentation part 2.0432307 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.30057769 -Hartree energ DENC = -2913.62958053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44958234 PAW double counting = 5734.82735955 -5673.37906036 entropy T*S EENTRO = 0.02607017 eigenvalues EBANDS = -560.59495196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36485191 eV energy without entropy = -90.39092208 energy(sigma->0) = -90.37354197 -------------------------------------------------------------------------------------------------------- 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 -79.6374 2 -79.5512 3 -79.6785 4 -79.6800 5 -93.1120 6 -93.0261 7 -92.9920 8 -92.5908 9 -39.6935 10 -39.6798 11 -39.5764 12 -39.5653 13 -39.5078 14 -39.4654 15 -39.6335 16 -39.4448 17 -39.5681 18 -44.0234 E-fermi : -5.7139 XC(G=0): -2.6489 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2571 2.00000 2 -23.9594 2.00000 3 -23.6344 2.00000 4 -23.2966 2.00000 5 -14.0364 2.00000 6 -13.3341 2.00000 7 -12.4875 2.00000 8 -11.4636 2.00000 9 -10.4453 2.00000 10 -9.9713 2.00000 11 -9.3982 2.00000 12 -9.2698 2.00000 13 -8.9148 2.00000 14 -8.7426 2.00000 15 -8.2821 2.00000 16 -8.1092 2.00000 17 -7.8213 2.00000 18 -7.3606 2.00000 19 -7.2360 2.00000 20 -7.1100 2.00000 21 -6.7376 2.00000 22 -6.3250 2.00014 23 -6.2624 2.00073 24 -5.9746 2.06921 25 -5.8536 1.91866 26 -0.0448 0.00000 27 0.2301 0.00000 28 0.4405 0.00000 29 0.6534 0.00000 30 0.8578 0.00000 31 1.2283 0.00000 32 1.4064 0.00000 33 1.4702 0.00000 34 1.6459 0.00000 35 1.6797 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2576 2.00000 2 -23.9600 2.00000 3 -23.6347 2.00000 4 -23.2971 2.00000 5 -14.0366 2.00000 6 -13.3345 2.00000 7 -12.4880 2.00000 8 -11.4641 2.00000 9 -10.4442 2.00000 10 -9.9723 2.00000 11 -9.4004 2.00000 12 -9.2697 2.00000 13 -8.9139 2.00000 14 -8.7431 2.00000 15 -8.2826 2.00000 16 -8.1098 2.00000 17 -7.8220 2.00000 18 -7.3613 2.00000 19 -7.2368 2.00000 20 -7.1120 2.00000 21 -6.7386 2.00000 22 -6.3252 2.00014 23 -6.2636 2.00071 24 -5.9699 2.07006 25 -5.8606 1.94178 26 0.1040 0.00000 27 0.2452 0.00000 28 0.4641 0.00000 29 0.6264 0.00000 30 0.8000 0.00000 31 0.9699 0.00000 32 1.3554 0.00000 33 1.3997 0.00000 34 1.6523 0.00000 35 1.7646 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 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 ----------------------------------------------------------------------------------------------- -.458E+02 0.181E+03 0.575E+02 0.494E+02 -.198E+03 -.643E+02 -.360E+01 0.169E+02 0.686E+01 0.258E-03 -.112E-03 0.151E-04 -.282E+02 -.405E+02 0.133E+03 0.129E+02 0.375E+02 -.142E+03 0.152E+02 0.319E+01 0.871E+01 0.263E-03 0.910E-04 0.495E-04 0.434E+02 0.752E+02 -.166E+03 -.352E+02 -.816E+02 0.181E+03 -.814E+01 0.649E+01 -.157E+02 -.241E-04 -.332E-03 0.171E-03 0.233E+02 -.136E+03 0.215E+02 0.330E+01 0.119E+03 -.410E+02 -.267E+02 0.176E+02 0.195E+02 0.607E-03 0.147E-03 -.420E-03 0.106E+03 0.143E+03 -.144E+01 -.109E+03 -.145E+03 0.109E+01 0.269E+01 0.227E+01 0.334E+00 -.602E-03 0.521E-04 0.652E-03 -.164E+03 0.638E+02 0.372E+02 0.168E+03 -.639E+02 -.371E+02 -.363E+01 -.107E+00 0.359E-01 0.678E-03 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-0.042293 3.27591 2.35091 5.77495 0.090547 0.014074 -0.013084 5.85555 3.41861 4.32663 0.033753 -0.190075 0.073679 2.68350 5.10514 7.17586 -0.094274 -0.044726 0.188158 5.42877 6.49328 3.76854 0.095681 -0.107235 -0.044205 3.32158 1.07554 6.53493 0.011644 -0.030977 0.006859 2.09693 2.39728 4.86869 -0.029668 0.002673 -0.051707 6.48245 2.70768 3.17549 -0.025118 0.042485 0.063864 6.82455 3.65782 5.43583 0.032102 -0.036711 -0.008802 1.19251 5.16155 7.23790 0.017821 -0.002597 -0.002409 3.29088 5.50489 8.47518 -0.016218 -0.034873 -0.008462 4.11827 7.11665 3.46432 -0.088907 0.036547 -0.022887 6.38099 6.80517 2.66541 0.040184 0.058650 -0.068591 5.99067 7.04034 5.03478 -0.008214 -0.007438 0.062374 2.83234 6.94962 5.84952 0.071251 -0.194458 -0.007365 ----------------------------------------------------------------------------------- total drift: 0.011173 0.010711 -0.012531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3648519102 eV energy without entropy= -90.3909220834 energy(sigma->0) = -90.37354197 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.214 2 1.233 2.978 0.005 4.217 3 1.235 2.977 0.005 4.217 4 1.244 2.948 0.010 4.202 5 0.671 0.958 0.308 1.938 6 0.670 0.960 0.312 1.941 7 0.674 0.961 0.300 1.935 8 0.687 0.977 0.204 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.180 User time (sec): 158.329 System time (sec): 0.852 Elapsed time (sec): 159.465 Maximum memory used (kb): 887792. Average memory used (kb): N/A Minor page faults: 166552 Major page faults: 0 Voluntary context switches: 4181