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 06:11:56 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 0.232 0.495- 6 1.64 5 1.65 2 0.599 0.462 0.423- 6 1.64 8 1.65 3 0.307 0.349 0.678- 7 1.65 5 1.65 4 0.351 0.546 0.503- 7 1.65 8 1.66 5 0.334 0.218 0.581- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.616 0.301 0.452- 12 1.49 11 1.49 1 1.64 2 1.64 7 0.291 0.510 0.652- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.496 0.590 0.434- 16 1.49 17 1.49 2 1.65 4 1.66 9 0.345 0.099 0.668- 5 1.48 10 0.222 0.207 0.482- 5 1.49 11 0.662 0.234 0.327- 6 1.49 12 0.715 0.287 0.563- 6 1.49 13 0.147 0.550 0.651- 7 1.48 14 0.368 0.581 0.758- 7 1.49 15 0.343 0.917 0.503- 18 0.75 16 0.468 0.637 0.296- 8 1.49 17 0.557 0.693 0.523- 8 1.49 18 0.316 0.860 0.542- 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) 0.473832690 0.231607980 0.495402240 0.599053180 0.462114110 0.423086330 0.306966040 0.348612660 0.677810110 0.350920830 0.546253560 0.502522490 0.333779020 0.217924180 0.580705850 0.616165430 0.301125940 0.451901530 0.290503970 0.510463220 0.651910300 0.495518020 0.589650970 0.434435990 0.345042140 0.098694740 0.668443750 0.221749340 0.206918220 0.482436130 0.661717480 0.234058070 0.326829590 0.714609730 0.286890580 0.562835350 0.147475920 0.550195220 0.650794170 0.368326600 0.580940250 0.757577330 0.343406470 0.917482990 0.503333320 0.468236500 0.637117310 0.296138690 0.557090820 0.692693410 0.523028160 0.315691730 0.859774420 0.541866460 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) 0.47383269 0.23160798 0.49540224 0.59905318 0.46211411 0.42308633 0.30696604 0.34861266 0.67781011 0.35092083 0.54625356 0.50252249 0.33377902 0.21792418 0.58070585 0.61616543 0.30112594 0.45190153 0.29050397 0.51046322 0.65191030 0.49551802 0.58965097 0.43443599 0.34504214 0.09869474 0.66844375 0.22174934 0.20691822 0.48243613 0.66171748 0.23405807 0.32682959 0.71460973 0.28689058 0.56283535 0.14747592 0.55019522 0.65079417 0.36832660 0.58094025 0.75757733 0.34340647 0.91748299 0.50333332 0.46823650 0.63711731 0.29613869 0.55709082 0.69269341 0.52302816 0.31569173 0.85977442 0.54186646 position of ions in cartesian coordinates (Angst): 4.73832690 2.31607980 4.95402240 5.99053180 4.62114110 4.23086330 3.06966040 3.48612660 6.77810110 3.50920830 5.46253560 5.02522490 3.33779020 2.17924180 5.80705850 6.16165430 3.01125940 4.51901530 2.90503970 5.10463220 6.51910300 4.95518020 5.89650970 4.34435990 3.45042140 0.98694740 6.68443750 2.21749340 2.06918220 4.82436130 6.61717480 2.34058070 3.26829590 7.14609730 2.86890580 5.62835350 1.47475920 5.50195220 6.50794170 3.68326600 5.80940250 7.57577330 3.43406470 9.17482990 5.03333320 4.68236500 6.37117310 2.96138690 5.57090820 6.92693410 5.23028160 3.15691730 8.59774420 5.41866460 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4065 (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) : 0.3705715E+03 (-0.1431938E+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 = 1095.70074762 -Hartree energ DENC = -2888.13489437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11340079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00159089 eigenvalues EBANDS = -269.83097016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.57151097 eV energy without entropy = 370.57310186 energy(sigma->0) = 370.57204127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3670622E+03 (-0.3549197E+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 = 1095.70074762 -Hartree energ DENC = -2888.13489437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11340079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01228027 eigenvalues EBANDS = -636.90699139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.50936091 eV energy without entropy = 3.49708064 energy(sigma->0) = 3.50526749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9999849E+02 (-0.9970441E+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 = 1095.70074762 -Hartree energ DENC = -2888.13489437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11340079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01495439 eigenvalues EBANDS = -736.90815564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.48912923 eV energy without entropy = -96.50408362 energy(sigma->0) = -96.49411403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4564266E+01 (-0.4551537E+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 = 1095.70074762 -Hartree energ DENC = -2888.13489437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11340079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01810109 eigenvalues EBANDS = -741.47556876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.05339564 eV energy without entropy = -101.07149674 energy(sigma->0) = -101.05942934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9160491E-01 (-0.9155152E-01) number of electron 49.9999979 magnetization augmentation part 2.6895340 magnetization Broyden mixing: rms(total) = 0.22561E+01 rms(broyden)= 0.22552E+01 rms(prec ) = 0.27585E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -2888.13489437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11340079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01779114 eigenvalues EBANDS = -741.56686372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.14500055 eV energy without entropy = -101.16279170 energy(sigma->0) = -101.15093093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8581333E+01 (-0.3069993E+01) number of electron 49.9999982 magnetization augmentation part 2.1202104 magnetization Broyden mixing: rms(total) = 0.11813E+01 rms(broyden)= 0.11809E+01 rms(prec ) = 0.13132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -2989.33826027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90915005 PAW double counting = 3139.16830224 -3077.53653763 entropy T*S EENTRO = 0.01867613 eigenvalues EBANDS = -637.12089739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.56366804 eV energy without entropy = -92.58234417 energy(sigma->0) = -92.56989341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8430138E+00 (-0.1721454E+00) number of electron 49.9999983 magnetization augmentation part 2.0354749 magnetization Broyden mixing: rms(total) = 0.47874E+00 rms(broyden)= 0.47868E+00 rms(prec ) = 0.58241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.1141 1.4399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3015.38940434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05096032 PAW double counting = 4823.58705900 -4762.06848698 entropy T*S EENTRO = 0.01679211 eigenvalues EBANDS = -612.25347316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72065424 eV energy without entropy = -91.73744636 energy(sigma->0) = -91.72625162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3715944E+00 (-0.5356556E-01) number of electron 49.9999983 magnetization augmentation part 2.0555359 magnetization Broyden mixing: rms(total) = 0.16196E+00 rms(broyden)= 0.16195E+00 rms(prec ) = 0.22098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1973 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3030.91850023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33982983 PAW double counting = 5582.64998272 -5521.13974429 entropy T*S EENTRO = 0.01493950 eigenvalues EBANDS = -597.63146621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34905987 eV energy without entropy = -91.36399936 energy(sigma->0) = -91.35403970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8126239E-01 (-0.1287362E-01) number of electron 49.9999983 magnetization augmentation part 2.0565478 magnetization Broyden mixing: rms(total) = 0.42001E-01 rms(broyden)= 0.41980E-01 rms(prec ) = 0.84551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 2.4368 1.0917 1.0917 1.6794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3046.69634140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34060776 PAW double counting = 5878.80621911 -5817.35121797 entropy T*S EENTRO = 0.01451980 eigenvalues EBANDS = -582.71748359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26779747 eV energy without entropy = -91.28231727 energy(sigma->0) = -91.27263740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8621417E-02 (-0.3944801E-02) number of electron 49.9999983 magnetization augmentation part 2.0470690 magnetization Broyden mixing: rms(total) = 0.28417E-01 rms(broyden)= 0.28407E-01 rms(prec ) = 0.51903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6533 2.4939 2.4939 0.9600 1.1593 1.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3056.20183029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70940148 PAW double counting = 5890.25977674 -5828.81629556 entropy T*S EENTRO = 0.01491387 eigenvalues EBANDS = -573.56104110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25917605 eV energy without entropy = -91.27408993 energy(sigma->0) = -91.26414734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4378424E-02 (-0.1118190E-02) number of electron 49.9999983 magnetization augmentation part 2.0534964 magnetization Broyden mixing: rms(total) = 0.14267E-01 rms(broyden)= 0.14260E-01 rms(prec ) = 0.29601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6195 2.7352 2.0129 1.6740 0.9674 1.1637 1.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3057.87268384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63505864 PAW double counting = 5811.01323781 -5749.52617602 entropy T*S EENTRO = 0.01515191 eigenvalues EBANDS = -571.86404179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26355448 eV energy without entropy = -91.27870638 energy(sigma->0) = -91.26860511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2845682E-02 (-0.2323030E-03) number of electron 49.9999983 magnetization augmentation part 2.0528519 magnetization Broyden mixing: rms(total) = 0.89949E-02 rms(broyden)= 0.89943E-02 rms(prec ) = 0.18562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7999 3.6815 2.5464 2.0814 1.1510 1.1510 0.9616 1.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3060.62269361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73363814 PAW double counting = 5833.48685660 -5771.99963887 entropy T*S EENTRO = 0.01501810 eigenvalues EBANDS = -569.21547934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26640016 eV energy without entropy = -91.28141826 energy(sigma->0) = -91.27140619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3927363E-02 (-0.1672104E-03) number of electron 49.9999983 magnetization augmentation part 2.0518478 magnetization Broyden mixing: rms(total) = 0.54034E-02 rms(broyden)= 0.54010E-02 rms(prec ) = 0.97319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7282 3.7366 2.4122 2.1957 0.9359 1.1233 1.1233 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3062.43902125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74685839 PAW double counting = 5828.33163235 -5766.83978350 entropy T*S EENTRO = 0.01499912 eigenvalues EBANDS = -567.42091145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27032752 eV energy without entropy = -91.28532665 energy(sigma->0) = -91.27532723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.2564882E-02 (-0.6535808E-04) number of electron 49.9999983 magnetization augmentation part 2.0525138 magnetization Broyden mixing: rms(total) = 0.39424E-02 rms(broyden)= 0.39405E-02 rms(prec ) = 0.68229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8437 5.0283 2.4518 2.4518 1.1453 1.1453 0.9145 1.0275 1.2144 1.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3062.73186578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74419341 PAW double counting = 5829.79370750 -5768.30235728 entropy T*S EENTRO = 0.01524832 eigenvalues EBANDS = -567.12771740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27289240 eV energy without entropy = -91.28814072 energy(sigma->0) = -91.27797518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2016060E-02 (-0.4211525E-04) number of electron 49.9999983 magnetization augmentation part 2.0513869 magnetization Broyden mixing: rms(total) = 0.34023E-02 rms(broyden)= 0.34007E-02 rms(prec ) = 0.50214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8805 5.8456 2.7476 2.0743 2.0743 1.1265 1.1265 0.9391 0.9391 0.9663 0.9663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.18521516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75478065 PAW double counting = 5836.25034423 -5774.76291875 entropy T*S EENTRO = 0.01525264 eigenvalues EBANDS = -566.68305090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27490846 eV energy without entropy = -91.29016110 energy(sigma->0) = -91.27999268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1018896E-02 (-0.1521626E-04) number of electron 49.9999983 magnetization augmentation part 2.0513865 magnetization Broyden mixing: rms(total) = 0.15742E-02 rms(broyden)= 0.15733E-02 rms(prec ) = 0.26083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9758 6.7258 3.0339 2.5137 1.9307 1.1732 1.1732 0.9409 1.0905 1.0905 1.0306 1.0306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.15205880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74680507 PAW double counting = 5833.53008597 -5772.04180436 entropy T*S EENTRO = 0.01518234 eigenvalues EBANDS = -566.71003639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27592736 eV energy without entropy = -91.29110970 energy(sigma->0) = -91.28098814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.8183038E-03 (-0.1414889E-04) number of electron 49.9999983 magnetization augmentation part 2.0518296 magnetization Broyden mixing: rms(total) = 0.15485E-02 rms(broyden)= 0.15476E-02 rms(prec ) = 0.20497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9731 7.0325 3.3877 2.5209 2.1330 1.4998 0.9923 0.9923 1.1499 1.1499 0.9566 0.9566 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.08961380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74305911 PAW double counting = 5832.79300783 -5771.30329588 entropy T*S EENTRO = 0.01514117 eigenvalues EBANDS = -566.77094292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27674566 eV energy without entropy = -91.29188683 energy(sigma->0) = -91.28179272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2159361E-03 (-0.1767221E-05) number of electron 49.9999983 magnetization augmentation part 2.0518163 magnetization Broyden mixing: rms(total) = 0.97261E-03 rms(broyden)= 0.97252E-03 rms(prec ) = 0.12507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9930 7.2263 3.5780 2.5024 2.5024 1.4877 1.0962 1.0962 1.1649 1.1649 1.1380 1.1380 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.07897476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74170106 PAW double counting = 5831.46233221 -5769.97249310 entropy T*S EENTRO = 0.01517674 eigenvalues EBANDS = -566.78060255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27696160 eV energy without entropy = -91.29213834 energy(sigma->0) = -91.28202051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1391856E-03 (-0.4921344E-05) number of electron 49.9999983 magnetization augmentation part 2.0516379 magnetization Broyden mixing: rms(total) = 0.80686E-03 rms(broyden)= 0.80584E-03 rms(prec ) = 0.10359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9916 7.3944 4.1040 2.4826 2.4826 1.8623 1.1250 1.1250 1.1505 1.1505 1.0897 1.0897 0.9365 0.9446 0.9446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.07052567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74131278 PAW double counting = 5831.41026349 -5769.92049376 entropy T*S EENTRO = 0.01521211 eigenvalues EBANDS = -566.78876855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27710079 eV energy without entropy = -91.29231290 energy(sigma->0) = -91.28217149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3041022E-04 (-0.6900601E-06) number of electron 49.9999983 magnetization augmentation part 2.0516803 magnetization Broyden mixing: rms(total) = 0.31960E-03 rms(broyden)= 0.31944E-03 rms(prec ) = 0.41556E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9881 7.7453 4.4756 2.7780 2.3578 1.9672 1.0811 1.0811 1.1629 1.1629 0.9265 0.9448 1.0364 1.0364 1.0329 1.0329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.06648259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74161474 PAW double counting = 5831.79446523 -5770.30456829 entropy T*S EENTRO = 0.01518082 eigenvalues EBANDS = -566.79323993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27713120 eV energy without entropy = -91.29231202 energy(sigma->0) = -91.28219147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1540634E-04 (-0.3799556E-06) number of electron 49.9999983 magnetization augmentation part 2.0516249 magnetization Broyden mixing: rms(total) = 0.15051E-03 rms(broyden)= 0.15031E-03 rms(prec ) = 0.21796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 7.7926 4.7123 2.6874 2.5850 1.8258 1.1359 1.1359 1.6068 1.1326 1.1326 1.1373 1.1373 0.9245 0.9245 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.07691480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74236827 PAW double counting = 5832.05781115 -5770.56812548 entropy T*S EENTRO = 0.01518527 eigenvalues EBANDS = -566.78336983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27714660 eV energy without entropy = -91.29233187 energy(sigma->0) = -91.28220836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1684841E-04 (-0.1906368E-06) number of electron 49.9999983 magnetization augmentation part 2.0516319 magnetization Broyden mixing: rms(total) = 0.11670E-03 rms(broyden)= 0.11665E-03 rms(prec ) = 0.15287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0015 7.9877 4.9119 2.8921 2.6939 2.2956 1.9861 1.0906 1.0906 1.1407 1.1407 1.0189 1.0189 1.0315 1.0315 0.9245 0.9245 0.8469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.07205683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74210317 PAW double counting = 5832.03229406 -5770.54271318 entropy T*S EENTRO = 0.01518389 eigenvalues EBANDS = -566.78787338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27716345 eV energy without entropy = -91.29234734 energy(sigma->0) = -91.28222475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2857942E-05 (-0.7671833E-07) number of electron 49.9999983 magnetization augmentation part 2.0516319 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.70074762 -Hartree energ DENC = -3063.07148125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74210720 PAW double counting = 5832.06407743 -5770.57449102 entropy T*S EENTRO = 0.01517920 eigenvalues EBANDS = -566.78845669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27716631 eV energy without entropy = -91.29234551 energy(sigma->0) = -91.28222604 -------------------------------------------------------------------------------------------------------- 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 -79.7129 2 -79.7112 3 -79.6954 4 -79.7377 5 -93.1403 6 -93.1608 7 -93.1802 8 -93.1839 9 -39.6679 10 -39.6196 11 -39.6630 12 -39.6320 13 -39.7858 14 -39.7678 15 -40.5887 16 -39.7343 17 -39.6844 18 -40.5777 E-fermi : -5.7101 XC(G=0): -2.5803 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3300 2.00000 2 -23.8140 2.00000 3 -23.7519 2.00000 4 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0.836E+00 0.100E+02 0.675E+01 0.232E-03 0.663E-03 -.341E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73833 2.31608 4.95402 -0.026036 0.035166 0.048714 5.99053 4.62114 4.23086 -0.190873 0.012936 0.043761 3.06966 3.48613 6.77810 0.006715 0.009711 -0.007839 3.50921 5.46254 5.02522 0.189360 0.119282 -0.080713 3.33779 2.17924 5.80706 0.049895 -0.044189 -0.065167 6.16165 3.01126 4.51902 -0.029066 -0.079766 0.014990 2.90504 5.10463 6.51910 0.052285 -0.002791 -0.074876 4.95518 5.89651 4.34436 -0.051242 -0.023696 0.035728 3.45042 0.98695 6.68444 -0.037282 0.077838 0.029977 2.21749 2.06918 4.82436 0.079950 -0.051487 0.049186 6.61717 2.34058 3.26830 -0.005965 0.059623 0.068487 7.14610 2.86891 5.62835 -0.001935 -0.057160 -0.021476 1.47476 5.50195 6.50794 -0.033542 -0.050881 0.052553 3.68327 5.80940 7.57577 -0.027900 0.021093 0.002736 3.43406 9.17483 5.03333 0.043894 0.034906 -0.088323 4.68237 6.37117 2.96139 -0.019672 0.058625 0.082230 5.57091 6.92693 5.23028 0.058521 -0.012124 -0.117882 3.15692 8.59774 5.41866 -0.057108 -0.107087 0.027914 ----------------------------------------------------------------------------------- total drift: -0.013038 0.001446 0.003997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2771663085 eV energy without entropy= -91.2923455112 energy(sigma->0) = -91.28222604 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.979 0.004 4.216 2 1.237 2.971 0.005 4.213 3 1.240 2.963 0.006 4.209 4 1.239 2.961 0.005 4.206 5 0.673 0.951 0.302 1.926 6 0.671 0.951 0.306 1.929 7 0.676 0.959 0.301 1.935 8 0.674 0.950 0.299 1.922 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 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 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.69 1.23 26.10 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): 162.295 User time (sec): 161.463 System time (sec): 0.832 Elapsed time (sec): 162.519 Maximum memory used (kb): 891252. Average memory used (kb): N/A Minor page faults: 161618 Major page faults: 0 Voluntary context switches: 5174