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 07:42:19 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 0.456 0.268 0.490- 5 1.64 6 1.64 2 0.535 0.495 0.368- 6 1.64 8 1.65 3 0.303 0.352 0.699- 7 1.64 5 1.64 4 0.311 0.619 0.632- 18 0.97 7 1.66 5 0.323 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.583 0.351 0.430- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.255 0.504 0.738- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.565 0.657 0.361- 16 1.49 17 1.50 15 1.50 2 1.65 9 0.341 0.108 0.649- 5 1.48 10 0.207 0.240 0.490- 5 1.49 11 0.643 0.270 0.320- 6 1.49 12 0.683 0.376 0.538- 6 1.50 13 0.106 0.508 0.740- 7 1.49 14 0.317 0.537 0.870- 7 1.48 15 0.436 0.724 0.328- 8 1.50 16 0.666 0.685 0.255- 8 1.49 17 0.619 0.708 0.491- 8 1.50 18 0.261 0.633 0.550- 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) 0.455735030 0.267833770 0.489865280 0.534534090 0.494968230 0.368006370 0.303461330 0.352182420 0.698892060 0.311164680 0.618793070 0.632370390 0.323423580 0.238842310 0.581771340 0.583451310 0.350794540 0.429768990 0.255402530 0.504108940 0.738415510 0.565308550 0.657041870 0.361132750 0.341175330 0.107900110 0.648696440 0.206522470 0.239593630 0.489878380 0.642835440 0.269594220 0.319698090 0.683074100 0.376132080 0.538409720 0.106409910 0.507563070 0.740317850 0.316568460 0.536921600 0.869517570 0.435786890 0.724155920 0.327959080 0.665721370 0.685170110 0.254856290 0.618815760 0.708127660 0.491107510 0.260695350 0.632794540 0.550394010 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) 0.45573503 0.26783377 0.48986528 0.53453409 0.49496823 0.36800637 0.30346133 0.35218242 0.69889206 0.31116468 0.61879307 0.63237039 0.32342358 0.23884231 0.58177134 0.58345131 0.35079454 0.42976899 0.25540253 0.50410894 0.73841551 0.56530855 0.65704187 0.36113275 0.34117533 0.10790011 0.64869644 0.20652247 0.23959363 0.48987838 0.64283544 0.26959422 0.31969809 0.68307410 0.37613208 0.53840972 0.10640991 0.50756307 0.74031785 0.31656846 0.53692160 0.86951757 0.43578689 0.72415592 0.32795908 0.66572137 0.68517011 0.25485629 0.61881576 0.70812766 0.49110751 0.26069535 0.63279454 0.55039401 position of ions in cartesian coordinates (Angst): 4.55735030 2.67833770 4.89865280 5.34534090 4.94968230 3.68006370 3.03461330 3.52182420 6.98892060 3.11164680 6.18793070 6.32370390 3.23423580 2.38842310 5.81771340 5.83451310 3.50794540 4.29768990 2.55402530 5.04108940 7.38415510 5.65308550 6.57041870 3.61132750 3.41175330 1.07900110 6.48696440 2.06522470 2.39593630 4.89878380 6.42835440 2.69594220 3.19698090 6.83074100 3.76132080 5.38409720 1.06409910 5.07563070 7.40317850 3.16568460 5.36921600 8.69517570 4.35786890 7.24155920 3.27959080 6.65721370 6.85170110 2.54856290 6.18815760 7.08127660 4.91107510 2.60695350 6.32794540 5.50394010 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4062 (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) : 0.3630504E+03 (-0.1432323E+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 = 843.39052906 -Hartree energ DENC = -2638.35276939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76832287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01115386 eigenvalues EBANDS = -274.49164814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.05040625 eV energy without entropy = 363.03925239 energy(sigma->0) = 363.04668830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3617594E+03 (-0.3506175E+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 = 843.39052906 -Hartree energ DENC = -2638.35276939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76832287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00482412 eigenvalues EBANDS = -636.24469818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.29102647 eV energy without entropy = 1.28620236 energy(sigma->0) = 1.28941843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9721360E+02 (-0.9688179E+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 = 843.39052906 -Hartree energ DENC = -2638.35276939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76832287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02357956 eigenvalues EBANDS = -733.47705603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.92257594 eV energy without entropy = -95.94615549 energy(sigma->0) = -95.93043579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4359828E+01 (-0.4347991E+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 = 843.39052906 -Hartree energ DENC = -2638.35276939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76832287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02705412 eigenvalues EBANDS = -737.84035848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28240383 eV energy without entropy = -100.30945795 energy(sigma->0) = -100.29142187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8601922E-01 (-0.8598657E-01) number of electron 50.0000047 magnetization augmentation part 2.6723893 magnetization Broyden mixing: rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01 rms(prec ) = 0.27338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2638.35276939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76832287 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02680422 eigenvalues EBANDS = -737.92612780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36842305 eV energy without entropy = -100.39522727 energy(sigma->0) = -100.37735779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8645652E+01 (-0.3120378E+01) number of electron 50.0000044 magnetization augmentation part 2.1085236 magnetization Broyden mixing: rms(total) = 0.11690E+01 rms(broyden)= 0.11686E+01 rms(prec ) = 0.13038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 1.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2741.76687026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53824900 PAW double counting = 3103.80887517 -3042.22251385 entropy T*S EENTRO = 0.02657796 eigenvalues EBANDS = -631.13276924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72277095 eV energy without entropy = -91.74934891 energy(sigma->0) = -91.73163027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8407424E+00 (-0.1785837E+00) number of electron 50.0000044 magnetization augmentation part 2.0232047 magnetization Broyden mixing: rms(total) = 0.48402E+00 rms(broyden)= 0.48395E+00 rms(prec ) = 0.59205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 1.1317 1.3911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2768.07590203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63204302 PAW double counting = 4722.06214228 -4660.58318253 entropy T*S EENTRO = 0.02554015 eigenvalues EBANDS = -605.96834972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88202858 eV energy without entropy = -90.90756873 energy(sigma->0) = -90.89054197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3926983E+00 (-0.5616342E-01) number of electron 50.0000044 magnetization augmentation part 2.0449886 magnetization Broyden mixing: rms(total) = 0.16855E+00 rms(broyden)= 0.16853E+00 rms(prec ) = 0.23152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.1908 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2783.47401380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89304821 PAW double counting = 5440.18644738 -5378.71226041 entropy T*S EENTRO = 0.02502396 eigenvalues EBANDS = -591.43325586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48933027 eV energy without entropy = -90.51435423 energy(sigma->0) = -90.49767159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9137753E-01 (-0.1303671E-01) number of electron 50.0000044 magnetization augmentation part 2.0487074 magnetization Broyden mixing: rms(total) = 0.43545E-01 rms(broyden)= 0.43524E-01 rms(prec ) = 0.88620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 2.3817 1.1095 1.1095 1.4487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2799.53821660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92033407 PAW double counting = 5739.35268612 -5677.93227063 entropy T*S EENTRO = 0.02457934 eigenvalues EBANDS = -576.25074531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39795274 eV energy without entropy = -90.42253208 energy(sigma->0) = -90.40614585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6854560E-02 (-0.4517250E-02) number of electron 50.0000044 magnetization augmentation part 2.0386127 magnetization Broyden mixing: rms(total) = 0.32961E-01 rms(broyden)= 0.32946E-01 rms(prec ) = 0.58275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 2.1927 2.1927 0.9225 1.1287 1.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2807.81971546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27576144 PAW double counting = 5776.64361251 -5715.23796218 entropy T*S EENTRO = 0.02431949 eigenvalues EBANDS = -568.30279425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39109818 eV energy without entropy = -90.41541767 energy(sigma->0) = -90.39920468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4630712E-02 (-0.8315432E-03) number of electron 50.0000044 magnetization augmentation part 2.0428028 magnetization Broyden mixing: rms(total) = 0.12135E-01 rms(broyden)= 0.12125E-01 rms(prec ) = 0.33428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 2.6386 2.1668 1.0422 1.0422 1.1220 1.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2809.12577601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22614561 PAW double counting = 5721.04704963 -5659.60547876 entropy T*S EENTRO = 0.02447832 eigenvalues EBANDS = -566.98782794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39572889 eV energy without entropy = -90.42020722 energy(sigma->0) = -90.40388833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2614049E-02 (-0.3842275E-03) number of electron 50.0000044 magnetization augmentation part 2.0429278 magnetization Broyden mixing: rms(total) = 0.10646E-01 rms(broyden)= 0.10644E-01 rms(prec ) = 0.22919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6004 2.8342 2.7790 1.2235 1.2235 0.9779 1.0824 1.0824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2811.96777421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32410362 PAW double counting = 5728.26286598 -5666.81664455 entropy T*S EENTRO = 0.02429591 eigenvalues EBANDS = -564.25086996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39834294 eV energy without entropy = -90.42263885 energy(sigma->0) = -90.40644158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.4731042E-02 (-0.1874062E-03) number of electron 50.0000044 magnetization augmentation part 2.0436484 magnetization Broyden mixing: rms(total) = 0.87502E-02 rms(broyden)= 0.87477E-02 rms(prec ) = 0.14468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6798 3.4888 2.3516 2.3516 0.9355 1.1139 1.1139 1.0417 1.0417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2813.33400164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31295658 PAW double counting = 5706.55471401 -5645.09622926 entropy T*S EENTRO = 0.02405436 eigenvalues EBANDS = -562.89024829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40307398 eV energy without entropy = -90.42712834 energy(sigma->0) = -90.41109210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3046455E-02 (-0.1015261E-03) number of electron 50.0000044 magnetization augmentation part 2.0416565 magnetization Broyden mixing: rms(total) = 0.42253E-02 rms(broyden)= 0.42233E-02 rms(prec ) = 0.75723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8158 4.8608 2.6557 2.3025 0.9179 1.2240 1.1386 1.1386 1.0521 1.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.61442842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36102593 PAW double counting = 5724.82519768 -5663.37045619 entropy T*S EENTRO = 0.02407906 eigenvalues EBANDS = -561.65721875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40612044 eV energy without entropy = -90.43019950 energy(sigma->0) = -90.41414679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2189647E-02 (-0.3282066E-04) number of electron 50.0000044 magnetization augmentation part 2.0415764 magnetization Broyden mixing: rms(total) = 0.23112E-02 rms(broyden)= 0.23102E-02 rms(prec ) = 0.42390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8831 5.7293 2.7493 2.2773 1.8149 1.0534 1.0534 1.1187 1.1187 0.9286 0.9870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.85866639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35325634 PAW double counting = 5718.52268346 -5657.06719632 entropy T*S EENTRO = 0.02407401 eigenvalues EBANDS = -561.40814144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40831009 eV energy without entropy = -90.43238409 energy(sigma->0) = -90.41633476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1438907E-02 (-0.1910230E-04) number of electron 50.0000044 magnetization augmentation part 2.0422727 magnetization Broyden mixing: rms(total) = 0.15425E-02 rms(broyden)= 0.15418E-02 rms(prec ) = 0.25594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 6.0492 2.8997 2.5041 1.8456 1.0623 1.0623 1.1378 1.1378 1.1932 0.9513 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.81544799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34391825 PAW double counting = 5716.72105143 -5655.26445590 entropy T*S EENTRO = 0.02406539 eigenvalues EBANDS = -561.44456043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40974899 eV energy without entropy = -90.43381438 energy(sigma->0) = -90.41777079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5909684E-03 (-0.5733150E-05) number of electron 50.0000044 magnetization augmentation part 2.0421813 magnetization Broyden mixing: rms(total) = 0.86881E-03 rms(broyden)= 0.86861E-03 rms(prec ) = 0.13443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0217 6.7739 3.7479 2.6610 2.2449 1.7164 1.0659 1.0659 1.1042 1.1042 0.9215 0.9275 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.85339265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34443841 PAW double counting = 5718.62401348 -5657.16812661 entropy T*S EENTRO = 0.02405525 eigenvalues EBANDS = -561.40700810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41033996 eV energy without entropy = -90.43439521 energy(sigma->0) = -90.41835838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2971356E-03 (-0.5609738E-05) number of electron 50.0000044 magnetization augmentation part 2.0419505 magnetization Broyden mixing: rms(total) = 0.97129E-03 rms(broyden)= 0.97082E-03 rms(prec ) = 0.12663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9566 7.0005 3.8592 2.5526 2.2085 1.5158 1.0729 1.0729 0.9319 0.9760 1.1093 1.1093 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.82673576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34241032 PAW double counting = 5719.09041345 -5657.63468309 entropy T*S EENTRO = 0.02403563 eigenvalues EBANDS = -561.43175790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41063710 eV energy without entropy = -90.43467272 energy(sigma->0) = -90.41864897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2845682E-04 (-0.9132457E-06) number of electron 50.0000044 magnetization augmentation part 2.0420455 magnetization Broyden mixing: rms(total) = 0.37132E-03 rms(broyden)= 0.37105E-03 rms(prec ) = 0.55174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9569 7.3053 3.9664 2.5560 2.3611 1.5542 1.1594 1.1594 1.1340 0.9387 0.9387 1.1248 1.1248 1.0368 1.0368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.80985407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34129754 PAW double counting = 5718.17007452 -5656.71402108 entropy T*S EENTRO = 0.02403463 eigenvalues EBANDS = -561.44787735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41066555 eV energy without entropy = -90.43470018 energy(sigma->0) = -90.41867710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.6552257E-04 (-0.1085840E-05) number of electron 50.0000044 magnetization augmentation part 2.0420679 magnetization Broyden mixing: rms(total) = 0.26125E-03 rms(broyden)= 0.26095E-03 rms(prec ) = 0.36473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0437 7.6163 4.7042 2.7380 2.7380 1.9947 1.5784 1.0566 1.0566 1.0529 1.0529 1.1188 1.1188 0.9518 0.9518 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.80737089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34145141 PAW double counting = 5718.18273421 -5656.72668299 entropy T*S EENTRO = 0.02404282 eigenvalues EBANDS = -561.45058590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41073108 eV energy without entropy = -90.43477390 energy(sigma->0) = -90.41874535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3508579E-04 (-0.6288394E-06) number of electron 50.0000044 magnetization augmentation part 2.0420553 magnetization Broyden mixing: rms(total) = 0.29072E-03 rms(broyden)= 0.29065E-03 rms(prec ) = 0.37350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9836 7.7026 4.8063 2.8847 2.5154 2.0789 1.5114 1.0816 1.0816 1.0495 1.0495 1.1259 1.1259 0.9652 0.9652 0.8965 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.80288347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34144007 PAW double counting = 5718.23650286 -5656.78047510 entropy T*S EENTRO = 0.02404474 eigenvalues EBANDS = -561.45507554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41076616 eV energy without entropy = -90.43481091 energy(sigma->0) = -90.41878108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2708810E-05 (-0.9268802E-07) number of electron 50.0000044 magnetization augmentation part 2.0420553 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.39052906 -Hartree energ DENC = -2814.80567661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34162809 PAW double counting = 5718.37087758 -5656.91489852 entropy T*S EENTRO = 0.02404101 eigenvalues EBANDS = -561.45242067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41076887 eV energy without entropy = -90.43480988 energy(sigma->0) = -90.41878254 -------------------------------------------------------------------------------------------------------- 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 -79.7171 2 -79.6157 3 -79.6223 4 -79.6266 5 -93.1081 6 -93.1128 7 -92.9405 8 -92.7080 9 -39.6824 10 -39.6635 11 -39.5998 12 -39.6182 13 -39.5265 14 -39.5937 15 -39.6864 16 -39.6537 17 -39.6042 18 -43.9535 E-fermi : -5.7873 XC(G=0): -2.6728 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1912 2.00000 2 -23.9742 2.00000 3 -23.6229 2.00000 4 -23.3288 2.00000 5 -14.1155 2.00000 6 -13.3273 2.00000 7 -12.5366 2.00000 8 -11.5737 2.00000 9 -10.4695 2.00000 10 -9.8125 2.00000 11 -9.4492 2.00000 12 -9.1414 2.00000 13 -8.9881 2.00000 14 -8.7424 2.00000 15 -8.2857 2.00000 16 -8.0772 2.00000 17 -7.8856 2.00000 18 -7.6458 2.00000 19 -7.2278 2.00000 20 -6.7814 2.00000 21 -6.6663 2.00000 22 -6.4400 2.00004 23 -6.4099 2.00010 24 -6.0858 2.05599 25 -5.9326 1.93742 26 -0.1198 0.00000 27 0.1692 0.00000 28 0.5939 0.00000 29 0.6662 0.00000 30 0.6791 0.00000 31 1.0987 0.00000 32 1.4904 0.00000 33 1.5507 0.00000 34 1.6472 0.00000 35 1.6757 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1916 2.00000 2 -23.9748 2.00000 3 -23.6233 2.00000 4 -23.3293 2.00000 5 -14.1158 2.00000 6 -13.3276 2.00000 7 -12.5371 2.00000 8 -11.5744 2.00000 9 -10.4684 2.00000 10 -9.8136 2.00000 11 -9.4511 2.00000 12 -9.1407 2.00000 13 -8.9881 2.00000 14 -8.7434 2.00000 15 -8.2864 2.00000 16 -8.0774 2.00000 17 -7.8863 2.00000 18 -7.6459 2.00000 19 -7.2292 2.00000 20 -6.7829 2.00000 21 -6.6671 2.00000 22 -6.4419 2.00004 23 -6.4113 2.00009 24 -6.0796 2.05867 25 -5.9398 1.95949 26 0.0013 0.00000 27 0.2592 0.00000 28 0.5209 0.00000 29 0.6163 0.00000 30 0.7366 0.00000 31 0.9506 0.00000 32 1.2098 0.00000 33 1.4829 0.00000 34 1.6815 0.00000 35 1.7801 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.345E+02 0.150E+03 0.556E+02 0.353E+02 -.161E+03 -.620E+02 -.658E+00 0.110E+02 0.643E+01 0.263E-03 -.529E-03 -.996E-04 -.152E+02 -.418E+02 0.126E+03 -.442E+00 0.383E+02 -.137E+03 0.157E+02 0.338E+01 0.110E+02 0.429E-03 0.213E-03 0.401E-03 0.460E+02 0.824E+02 -.152E+03 -.402E+02 -.898E+02 0.167E+03 -.568E+01 0.726E+01 -.156E+02 -.191E-03 -.335E-03 0.489E-03 -.533E+01 -.177E+03 -.195E+02 0.369E+02 0.194E+03 0.332E+02 -.315E+02 -.168E+02 -.138E+02 0.434E-03 0.884E-03 0.234E-03 0.938E+02 0.145E+03 0.429E+01 -.963E+02 -.148E+03 -.482E+01 0.249E+01 0.282E+01 0.555E+00 -.301E-03 0.638E-04 0.548E-03 -.154E+03 0.663E+02 0.298E+02 0.158E+03 -.669E+02 -.299E+02 -.402E+01 0.700E+00 0.297E-01 0.536E-03 -.843E-03 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2.38842 5.81771 0.028393 0.116491 0.027723 5.83451 3.50795 4.29769 0.043837 0.053089 -0.024277 2.55403 5.04109 7.38416 -0.064900 0.167756 0.004748 5.65309 6.57042 3.61133 -0.133337 0.040308 0.103537 3.41175 1.07900 6.48696 0.001839 -0.057669 0.034385 2.06522 2.39594 4.89878 -0.095700 -0.009374 -0.006996 6.42835 2.69594 3.19698 -0.068367 0.024209 0.066158 6.83074 3.76132 5.38410 -0.060391 -0.034632 -0.012636 1.06410 5.07563 7.40318 -0.022734 -0.028224 0.033905 3.16568 5.36922 8.69518 -0.009646 0.009242 -0.028354 4.35787 7.24156 3.27959 0.091801 0.017840 0.024920 6.65721 6.85170 2.54856 0.014513 0.005887 -0.086754 6.18816 7.08128 4.91108 -0.045167 -0.040070 -0.033144 2.60695 6.32795 5.50394 0.058895 -0.003166 0.108920 ----------------------------------------------------------------------------------- total drift: 0.000799 -0.000716 0.001664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4107688714 eV energy without entropy= -90.4348098777 energy(sigma->0) = -90.41878254 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.984 0.004 4.221 2 1.235 2.971 0.005 4.211 3 1.236 2.976 0.005 4.217 4 1.245 2.942 0.010 4.198 5 0.670 0.958 0.311 1.940 6 0.668 0.954 0.308 1.931 7 0.675 0.962 0.300 1.937 8 0.687 0.976 0.202 1.865 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.983 User time (sec): 158.183 System time (sec): 0.800 Elapsed time (sec): 159.149 Maximum memory used (kb): 891172. Average memory used (kb): N/A Minor page faults: 148613 Major page faults: 0 Voluntary context switches: 3553