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 08:35:36 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 0.477 0.217 0.500- 5 1.64 6 1.64 2 0.587 0.455 0.429- 6 1.64 8 1.64 3 0.313 0.352 0.668- 7 1.64 5 1.65 4 0.350 0.562 0.502- 7 1.65 8 1.65 5 0.336 0.212 0.584- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.295 0.454- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.291 0.514 0.648- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.496 0.592 0.431- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.342 0.103 0.683- 5 1.48 10 0.226 0.193 0.485- 5 1.49 11 0.661 0.234 0.327- 6 1.49 12 0.716 0.284 0.562- 6 1.49 13 0.146 0.544 0.647- 7 1.49 14 0.365 0.582 0.758- 7 1.49 15 0.339 0.927 0.501- 18 0.75 16 0.470 0.636 0.292- 8 1.48 17 0.569 0.694 0.511- 8 1.49 18 0.311 0.876 0.549- 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) 0.477157260 0.217103690 0.500181540 0.586540280 0.454686960 0.428657290 0.313102960 0.352376990 0.667837300 0.350164200 0.561516870 0.501689330 0.336119220 0.212410200 0.583979270 0.614273730 0.295211290 0.454405030 0.291059930 0.513594330 0.647615570 0.495979810 0.591542190 0.431309650 0.342378620 0.103024930 0.683464490 0.226256290 0.193171950 0.485334000 0.661419740 0.234313600 0.327348660 0.716388100 0.283714970 0.562220300 0.145667780 0.544360400 0.646904180 0.364555180 0.581917680 0.758009080 0.338591600 0.926913200 0.500723720 0.470202820 0.635752530 0.292131950 0.569013390 0.694409210 0.510531590 0.311214930 0.876496840 0.548714760 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) 0.47715726 0.21710369 0.50018154 0.58654028 0.45468696 0.42865729 0.31310296 0.35237699 0.66783730 0.35016420 0.56151687 0.50168933 0.33611922 0.21241020 0.58397927 0.61427373 0.29521129 0.45440503 0.29105993 0.51359433 0.64761557 0.49597981 0.59154219 0.43130965 0.34237862 0.10302493 0.68346449 0.22625629 0.19317195 0.48533400 0.66141974 0.23431360 0.32734866 0.71638810 0.28371497 0.56222030 0.14566778 0.54436040 0.64690418 0.36455518 0.58191768 0.75800908 0.33859160 0.92691320 0.50072372 0.47020282 0.63575253 0.29213195 0.56901339 0.69440921 0.51053159 0.31121493 0.87649684 0.54871476 position of ions in cartesian coordinates (Angst): 4.77157260 2.17103690 5.00181540 5.86540280 4.54686960 4.28657290 3.13102960 3.52376990 6.67837300 3.50164200 5.61516870 5.01689330 3.36119220 2.12410200 5.83979270 6.14273730 2.95211290 4.54405030 2.91059930 5.13594330 6.47615570 4.95979810 5.91542190 4.31309650 3.42378620 1.03024930 6.83464490 2.26256290 1.93171950 4.85334000 6.61419740 2.34313600 3.27348660 7.16388100 2.83714970 5.62220300 1.45667780 5.44360400 6.46904180 3.64555180 5.81917680 7.58009080 3.38591600 9.26913200 5.00723720 4.70202820 6.35752530 2.92131950 5.69013390 6.94409210 5.10531590 3.11214930 8.76496840 5.48714760 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3718310E+03 (-0.1432528E+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 = 1095.27833305 -Hartree energ DENC = -2886.01940893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15744422 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00387636 eigenvalues EBANDS = -270.31404418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.83101851 eV energy without entropy = 371.82714216 energy(sigma->0) = 371.82972640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3680078E+03 (-0.3563121E+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 = 1095.27833305 -Hartree energ DENC = -2886.01940893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15744422 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00878556 eigenvalues EBANDS = -638.32676851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.82320339 eV energy without entropy = 3.81441783 energy(sigma->0) = 3.82027487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1005040E+03 (-0.1001805E+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 = 1095.27833305 -Hartree energ DENC = -2886.01940893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15744422 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01458355 eigenvalues EBANDS = -738.83652377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68075389 eV energy without entropy = -96.69533744 energy(sigma->0) = -96.68561507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4519765E+01 (-0.4508307E+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 = 1095.27833305 -Hartree energ DENC = -2886.01940893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15744422 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01731740 eigenvalues EBANDS = -743.35902247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.20051873 eV energy without entropy = -101.21783613 energy(sigma->0) = -101.20629120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8875279E-01 (-0.8870142E-01) number of electron 50.0000039 magnetization augmentation part 2.7011977 magnetization Broyden mixing: rms(total) = 0.22738E+01 rms(broyden)= 0.22729E+01 rms(prec ) = 0.27763E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -2886.01940893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15744422 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01703880 eigenvalues EBANDS = -743.44749666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28927153 eV energy without entropy = -101.30631032 energy(sigma->0) = -101.29495113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8666813E+01 (-0.3091130E+01) number of electron 50.0000031 magnetization augmentation part 2.1326591 magnetization Broyden mixing: rms(total) = 0.11887E+01 rms(broyden)= 0.11883E+01 rms(prec ) = 0.13207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 1.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -2988.02366007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.98638482 PAW double counting = 3161.57455519 -3099.96916541 entropy T*S EENTRO = 0.01820102 eigenvalues EBANDS = -638.12225857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62245877 eV energy without entropy = -92.64065980 energy(sigma->0) = -92.62852578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8580681E+00 (-0.1728771E+00) number of electron 50.0000029 magnetization augmentation part 2.0464340 magnetization Broyden mixing: rms(total) = 0.48064E+00 rms(broyden)= 0.48057E+00 rms(prec ) = 0.58425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 1.1144 1.4451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3014.64737548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.16570615 PAW double counting = 4882.23563260 -4820.75891099 entropy T*S EENTRO = 0.01635496 eigenvalues EBANDS = -612.68928218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76439069 eV energy without entropy = -91.78074565 energy(sigma->0) = -91.76984235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3761464E+00 (-0.5390120E-01) number of electron 50.0000030 magnetization augmentation part 2.0657279 magnetization Broyden mixing: rms(total) = 0.16207E+00 rms(broyden)= 0.16206E+00 rms(prec ) = 0.22123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.1947 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3030.29576592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46420887 PAW double counting = 5659.52250451 -5598.05816483 entropy T*S EENTRO = 0.01448797 eigenvalues EBANDS = -597.94899913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38824428 eV energy without entropy = -91.40273225 energy(sigma->0) = -91.39307360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8227351E-01 (-0.1300682E-01) number of electron 50.0000030 magnetization augmentation part 2.0675090 magnetization Broyden mixing: rms(total) = 0.42092E-01 rms(broyden)= 0.42072E-01 rms(prec ) = 0.85258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5814 2.4452 1.0961 1.0961 1.6883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3046.05036435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46318299 PAW double counting = 5961.05691899 -5899.64695915 entropy T*S EENTRO = 0.01410939 eigenvalues EBANDS = -583.05634288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30597077 eV energy without entropy = -91.32008016 energy(sigma->0) = -91.31067390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.9073729E-02 (-0.4302788E-02) number of electron 50.0000030 magnetization augmentation part 2.0572046 magnetization Broyden mixing: rms(total) = 0.29640E-01 rms(broyden)= 0.29629E-01 rms(prec ) = 0.52859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 2.4988 2.4988 0.9603 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3055.93323278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84806632 PAW double counting = 5974.22338795 -5912.82694329 entropy T*S EENTRO = 0.01450992 eigenvalues EBANDS = -573.53616940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29689704 eV energy without entropy = -91.31140696 energy(sigma->0) = -91.30173368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4627949E-02 (-0.1346235E-02) number of electron 50.0000030 magnetization augmentation part 2.0648624 magnetization Broyden mixing: rms(total) = 0.15312E-01 rms(broyden)= 0.15302E-01 rms(prec ) = 0.30419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 2.7907 1.9208 1.9208 0.9594 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3057.30152895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75581847 PAW double counting = 5891.14010472 -5829.69526619 entropy T*S EENTRO = 0.01463372 eigenvalues EBANDS = -572.12877101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30152499 eV energy without entropy = -91.31615871 energy(sigma->0) = -91.30640290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2905834E-02 (-0.2893383E-03) number of electron 50.0000030 magnetization augmentation part 2.0637608 magnetization Broyden mixing: rms(total) = 0.90338E-02 rms(broyden)= 0.90330E-02 rms(prec ) = 0.18089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8052 3.7341 2.5242 2.1008 1.1523 1.1523 0.9537 1.0190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3060.38376370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86803390 PAW double counting = 5916.27076518 -5854.82800404 entropy T*S EENTRO = 0.01450906 eigenvalues EBANDS = -569.15945547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30443082 eV energy without entropy = -91.31893989 energy(sigma->0) = -91.30926718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3710728E-02 (-0.1534022E-03) number of electron 50.0000030 magnetization augmentation part 2.0622298 magnetization Broyden mixing: rms(total) = 0.50275E-02 rms(broyden)= 0.50252E-02 rms(prec ) = 0.93460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7523 3.7837 2.3068 2.3068 0.9433 1.1652 1.1652 1.1737 1.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.04863448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87770963 PAW double counting = 5910.81864763 -5849.37296208 entropy T*S EENTRO = 0.01453433 eigenvalues EBANDS = -567.51092083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30814155 eV energy without entropy = -91.32267588 energy(sigma->0) = -91.31298633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.3602348E-02 (-0.1051062E-03) number of electron 50.0000030 magnetization augmentation part 2.0637109 magnetization Broyden mixing: rms(total) = 0.50541E-02 rms(broyden)= 0.50518E-02 rms(prec ) = 0.74896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8918 5.3395 2.5655 2.3915 1.5202 1.1129 1.1129 0.9149 1.0342 1.0342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.35080597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86975192 PAW double counting = 5913.29131890 -5851.84560646 entropy T*S EENTRO = 0.01478113 eigenvalues EBANDS = -567.20466766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31174390 eV energy without entropy = -91.32652503 energy(sigma->0) = -91.31667094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1254570E-02 (-0.4015676E-04) number of electron 50.0000030 magnetization augmentation part 2.0623528 magnetization Broyden mixing: rms(total) = 0.35522E-02 rms(broyden)= 0.35508E-02 rms(prec ) = 0.51031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8586 5.8281 2.7333 2.1889 1.9648 1.1361 1.1361 0.9432 0.9432 0.8564 0.8564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.73885988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88127458 PAW double counting = 5918.86085311 -5857.41905908 entropy T*S EENTRO = 0.01474040 eigenvalues EBANDS = -566.82543185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31299847 eV energy without entropy = -91.32773887 energy(sigma->0) = -91.31791193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7636221E-03 (-0.1705901E-04) number of electron 50.0000030 magnetization augmentation part 2.0623146 magnetization Broyden mixing: rms(total) = 0.12514E-02 rms(broyden)= 0.12496E-02 rms(prec ) = 0.23868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9909 6.7769 3.1816 2.5339 1.9428 1.1738 1.1738 1.2570 0.9715 0.9475 0.9704 0.9704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.68560028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87414387 PAW double counting = 5916.17274386 -5854.72969038 entropy T*S EENTRO = 0.01466792 eigenvalues EBANDS = -566.87351133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31376209 eV energy without entropy = -91.32843001 energy(sigma->0) = -91.31865140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.9303141E-03 (-0.1450602E-04) number of electron 50.0000030 magnetization augmentation part 2.0624872 magnetization Broyden mixing: rms(total) = 0.16718E-02 rms(broyden)= 0.16711E-02 rms(prec ) = 0.21988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9875 7.1059 3.4205 2.5834 2.1064 1.6291 0.9690 0.9690 1.1466 1.1466 0.9416 0.9416 0.8899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.66161681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87205920 PAW double counting = 5915.52126044 -5854.07732917 entropy T*S EENTRO = 0.01461678 eigenvalues EBANDS = -566.89716708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31469240 eV energy without entropy = -91.32930918 energy(sigma->0) = -91.31956466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2252506E-03 (-0.2237042E-05) number of electron 50.0000030 magnetization augmentation part 2.0624074 magnetization Broyden mixing: rms(total) = 0.86515E-03 rms(broyden)= 0.86506E-03 rms(prec ) = 0.11137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9877 7.1512 3.6905 2.5183 2.5183 1.7089 1.0499 1.0499 1.1300 1.1300 1.0778 1.0778 0.9315 0.8068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.63951651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87070383 PAW double counting = 5914.51732995 -5853.07319592 entropy T*S EENTRO = 0.01465622 eigenvalues EBANDS = -566.91837946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31491765 eV energy without entropy = -91.32957388 energy(sigma->0) = -91.31980306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1218433E-03 (-0.3502422E-05) number of electron 50.0000030 magnetization augmentation part 2.0624110 magnetization Broyden mixing: rms(total) = 0.56641E-03 rms(broyden)= 0.56559E-03 rms(prec ) = 0.73072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9881 7.4327 4.2234 2.5457 2.5457 1.8436 1.0707 1.0707 1.1422 1.1422 1.1831 0.9410 0.9410 0.8754 0.8754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.61157939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86929655 PAW double counting = 5913.95040908 -5852.50598069 entropy T*S EENTRO = 0.01467967 eigenvalues EBANDS = -566.94534897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31503950 eV energy without entropy = -91.32971917 energy(sigma->0) = -91.31993272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2942998E-04 (-0.2781707E-06) number of electron 50.0000030 magnetization augmentation part 2.0623784 magnetization Broyden mixing: rms(total) = 0.26491E-03 rms(broyden)= 0.26486E-03 rms(prec ) = 0.36148E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9902 7.6919 4.5502 2.7370 2.4622 1.9754 1.0689 1.0689 1.1528 1.1528 1.2328 0.9512 0.9512 1.0294 0.9722 0.8554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.61856721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87000588 PAW double counting = 5914.32382597 -5852.87959306 entropy T*S EENTRO = 0.01466519 eigenvalues EBANDS = -566.93888996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31506893 eV energy without entropy = -91.32973412 energy(sigma->0) = -91.31995733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.2172632E-04 (-0.3163197E-06) number of electron 50.0000030 magnetization augmentation part 2.0623481 magnetization Broyden mixing: rms(total) = 0.94103E-04 rms(broyden)= 0.93840E-04 rms(prec ) = 0.14507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0116 7.8880 4.7969 2.7098 2.7098 1.9381 1.9381 1.0789 1.0789 1.1372 1.1372 0.9926 0.9926 0.9000 0.9000 0.9941 0.9941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.62534698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87057284 PAW double counting = 5914.53278926 -5853.08872597 entropy T*S EENTRO = 0.01466128 eigenvalues EBANDS = -566.93252534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31509065 eV energy without entropy = -91.32975194 energy(sigma->0) = -91.31997775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1137192E-04 (-0.1154802E-06) number of electron 50.0000030 magnetization augmentation part 2.0623530 magnetization Broyden mixing: rms(total) = 0.60105E-04 rms(broyden)= 0.60073E-04 rms(prec ) = 0.83259E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0108 8.0051 4.9731 3.0620 2.4406 2.4406 1.8600 1.0776 1.0776 1.1658 1.1658 0.9996 0.9996 1.0896 1.0896 0.9351 0.9006 0.9006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.62435056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87050108 PAW double counting = 5914.53850595 -5853.09453958 entropy T*S EENTRO = 0.01466132 eigenvalues EBANDS = -566.93336448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31510203 eV energy without entropy = -91.32976334 energy(sigma->0) = -91.31998913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1884324E-05 (-0.2716013E-07) number of electron 50.0000030 magnetization augmentation part 2.0623530 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.27833305 -Hartree energ DENC = -3062.62484354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87053026 PAW double counting = 5914.54052988 -5853.09657508 entropy T*S EENTRO = 0.01466076 eigenvalues EBANDS = -566.93289044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31510391 eV energy without entropy = -91.32976467 energy(sigma->0) = -91.31999083 -------------------------------------------------------------------------------------------------------- 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 -79.7064 2 -79.7137 3 -79.6906 4 -79.7327 5 -93.1204 6 -93.1483 7 -93.1343 8 -93.1551 9 -39.6693 10 -39.6600 11 -39.6602 12 -39.6234 13 -39.6998 14 -39.7074 15 -40.5792 16 -39.7293 17 -39.6750 18 -40.5684 E-fermi : -5.7013 XC(G=0): -2.5819 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3335 2.00000 2 -23.8011 2.00000 3 -23.7854 2.00000 4 -23.2403 2.00000 5 -14.2872 2.00000 6 -13.0958 2.00000 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0.277E+01 0.957E+01 0.624E+01 0.688E-04 0.338E-04 0.161E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.77157 2.17104 5.00182 0.094684 -0.003580 -0.042142 5.86540 4.54687 4.28657 0.002761 0.078252 -0.039244 3.13103 3.52377 6.67837 -0.005907 -0.159123 -0.017931 3.50164 5.61517 5.01689 0.023781 0.094694 -0.021521 3.36119 2.12410 5.83979 0.016049 0.121240 0.062558 6.14274 2.95211 4.54405 -0.024281 -0.006936 0.030001 2.91060 5.13594 6.47616 -0.106074 0.067381 0.045760 4.95980 5.91542 4.31310 0.079798 -0.081224 0.021832 3.42379 1.03025 6.83464 0.004857 -0.001002 0.056110 2.26256 1.93172 4.85334 -0.018954 -0.016675 0.019386 6.61420 2.34314 3.27349 -0.014895 -0.015031 0.001263 7.16388 2.83715 5.62220 -0.013337 -0.024536 -0.000554 1.45668 5.44360 6.46904 0.007335 0.016896 0.046698 3.64555 5.81918 7.58009 -0.051017 0.016803 -0.035350 3.38592 9.26913 5.00724 0.036495 -0.005230 -0.105218 4.70203 6.35753 2.92132 -0.007615 0.013397 -0.031699 5.69013 6.94409 5.10532 0.014371 -0.013118 -0.019245 3.11215 8.76497 5.48715 -0.038051 -0.082210 0.029297 ----------------------------------------------------------------------------------- total drift: -0.018820 -0.013109 -0.005529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3151039104 eV energy without entropy= -91.3297646665 energy(sigma->0) = -91.31999083 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.217 2 1.233 2.982 0.004 4.219 3 1.237 2.972 0.005 4.215 4 1.239 2.967 0.006 4.212 5 0.674 0.956 0.306 1.935 6 0.670 0.953 0.309 1.933 7 0.675 0.961 0.306 1.942 8 0.673 0.957 0.306 1.935 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.25 26.15 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.769 User time (sec): 160.945 System time (sec): 0.824 Elapsed time (sec): 161.949 Maximum memory used (kb): 897264. Average memory used (kb): N/A Minor page faults: 156867 Major page faults: 0 Voluntary context switches: 3872