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 07:50:44 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 1.65 8 1.65 3 0.303 0.353 0.698- 5 1.64 7 1.64 4 0.310 0.619 0.633- 18 0.97 7 1.65 5 0.323 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.584 0.350 0.430- 11 1.50 12 1.50 1 1.64 2 1.65 7 0.255 0.504 0.738- 14 1.49 13 1.49 3 1.64 4 1.65 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 0.239 0.490- 5 1.49 11 0.643 0.269 0.319- 6 1.50 12 0.683 0.376 0.539- 6 1.50 13 0.106 0.507 0.741- 7 1.49 14 0.317 0.537 0.869- 7 1.49 15 0.435 0.724 0.329- 8 1.50 16 0.666 0.686 0.255- 8 1.49 17 0.620 0.708 0.491- 8 1.50 18 0.262 0.632 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) 0.455551550 0.267931230 0.489642100 0.534855050 0.494987480 0.367933110 0.303134960 0.352520450 0.698310820 0.309600500 0.618854710 0.632596330 0.323304760 0.239109740 0.581690580 0.583777490 0.350456650 0.429818890 0.254997890 0.504411420 0.738262500 0.565440390 0.657238290 0.361090200 0.341279540 0.108436600 0.648579560 0.206549700 0.239411240 0.489803010 0.643327550 0.269386330 0.319211810 0.683188330 0.375910320 0.539057270 0.105879090 0.506608780 0.741462020 0.316600220 0.537334950 0.869417590 0.435257370 0.724295890 0.328799270 0.665757110 0.685623280 0.254570330 0.620075040 0.707916580 0.491219930 0.261509620 0.632084130 0.549592300 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) 0.45555155 0.26793123 0.48964210 0.53485505 0.49498748 0.36793311 0.30313496 0.35252045 0.69831082 0.30960050 0.61885471 0.63259633 0.32330476 0.23910974 0.58169058 0.58377749 0.35045665 0.42981889 0.25499789 0.50441142 0.73826250 0.56544039 0.65723829 0.36109020 0.34127954 0.10843660 0.64857956 0.20654970 0.23941124 0.48980301 0.64332755 0.26938633 0.31921181 0.68318833 0.37591032 0.53905727 0.10587909 0.50660878 0.74146202 0.31660022 0.53733495 0.86941759 0.43525737 0.72429589 0.32879927 0.66575711 0.68562328 0.25457033 0.62007504 0.70791658 0.49121993 0.26150962 0.63208413 0.54959230 position of ions in cartesian coordinates (Angst): 4.55551550 2.67931230 4.89642100 5.34855050 4.94987480 3.67933110 3.03134960 3.52520450 6.98310820 3.09600500 6.18854710 6.32596330 3.23304760 2.39109740 5.81690580 5.83777490 3.50456650 4.29818890 2.54997890 5.04411420 7.38262500 5.65440390 6.57238290 3.61090200 3.41279540 1.08436600 6.48579560 2.06549700 2.39411240 4.89803010 6.43327550 2.69386330 3.19211810 6.83188330 3.75910320 5.39057270 1.05879090 5.06608780 7.41462020 3.16600220 5.37334950 8.69417590 4.35257370 7.24295890 3.28799270 6.65757110 6.85623280 2.54570330 6.20075040 7.07916580 4.91219930 2.61509620 6.32084130 5.49592300 -------------------------------------------------------------------------------------------------------- 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 1348 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) : 0.3631109E+03 (-0.1432345E+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 = 842.50479689 -Hartree energ DENC = -2637.31276218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76917865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01145775 eigenvalues EBANDS = -274.58656201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.11092709 eV energy without entropy = 363.09946934 energy(sigma->0) = 363.10710784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3619664E+03 (-0.3520568E+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 = 842.50479689 -Hartree energ DENC = -2637.31276218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76917865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00484184 eigenvalues EBANDS = -636.54639347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.14447972 eV energy without entropy = 1.13963788 energy(sigma->0) = 1.14286578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9708848E+02 (-0.9675990E+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 = 842.50479689 -Hartree energ DENC = -2637.31276218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76917865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02358280 eigenvalues EBANDS = -733.65361401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.94399985 eV energy without entropy = -95.96758265 energy(sigma->0) = -95.95186079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4341521E+01 (-0.4329656E+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 = 842.50479689 -Hartree energ DENC = -2637.31276218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76917865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02727912 eigenvalues EBANDS = -737.99883172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28552125 eV energy without entropy = -100.31280037 energy(sigma->0) = -100.29461429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8555593E-01 (-0.8552462E-01) number of electron 50.0000041 magnetization augmentation part 2.6752294 magnetization Broyden mixing: rms(total) = 0.22223E+01 rms(broyden)= 0.22213E+01 rms(prec ) = 0.27345E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2637.31276218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76917865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02704406 eigenvalues EBANDS = -738.08415259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37107718 eV energy without entropy = -100.39812124 energy(sigma->0) = -100.38009187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8656682E+01 (-0.3128768E+01) number of electron 50.0000038 magnetization augmentation part 2.1110753 magnetization Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2740.81263374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54235417 PAW double counting = 3104.14911609 -3042.56539808 entropy T*S EENTRO = 0.02614277 eigenvalues EBANDS = -631.19392467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71439538 eV energy without entropy = -91.74053815 energy(sigma->0) = -91.72310964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8373867E+00 (-0.1791624E+00) number of electron 50.0000039 magnetization augmentation part 2.0256683 magnetization Broyden mixing: rms(total) = 0.48341E+00 rms(broyden)= 0.48335E+00 rms(prec ) = 0.59125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 1.1329 1.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2767.12003432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63596956 PAW double counting = 4722.24121162 -4660.76560107 entropy T*S EENTRO = 0.02565901 eigenvalues EBANDS = -606.03416160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87700871 eV energy without entropy = -90.90266772 energy(sigma->0) = -90.88556171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3906796E+00 (-0.5564821E-01) number of electron 50.0000038 magnetization augmentation part 2.0472175 magnetization Broyden mixing: rms(total) = 0.16893E+00 rms(broyden)= 0.16891E+00 rms(prec ) = 0.23182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.1921 1.1024 1.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2782.48724427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89388147 PAW double counting = 5437.52049564 -5376.05030197 entropy T*S EENTRO = 0.02521592 eigenvalues EBANDS = -591.52832400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48632912 eV energy without entropy = -90.51154504 energy(sigma->0) = -90.49473443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9151847E-01 (-0.1298116E-01) number of electron 50.0000038 magnetization augmentation part 2.0509430 magnetization Broyden mixing: rms(total) = 0.43461E-01 rms(broyden)= 0.43439E-01 rms(prec ) = 0.88321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 2.3788 1.1090 1.1090 1.4338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2798.54781623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92258466 PAW double counting = 5738.20513200 -5676.78853623 entropy T*S EENTRO = 0.02485950 eigenvalues EBANDS = -576.35098244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39481065 eV energy without entropy = -90.41967015 energy(sigma->0) = -90.40309715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.6692175E-02 (-0.4287485E-02) number of electron 50.0000038 magnetization augmentation part 2.0412578 magnetization Broyden mixing: rms(total) = 0.32382E-01 rms(broyden)= 0.32369E-01 rms(prec ) = 0.58072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 2.1819 2.1819 0.9227 1.1295 1.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2806.57996842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26768613 PAW double counting = 5773.94246536 -5712.54026861 entropy T*S EENTRO = 0.02474759 eigenvalues EBANDS = -568.64272861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38811848 eV energy without entropy = -90.41286606 energy(sigma->0) = -90.39636767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4624419E-02 (-0.8040977E-03) number of electron 50.0000038 magnetization augmentation part 2.0451981 magnetization Broyden mixing: rms(total) = 0.12383E-01 rms(broyden)= 0.12372E-01 rms(prec ) = 0.33666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 2.6280 2.1743 1.0376 1.0376 1.1032 1.1032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2808.12392713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23111090 PAW double counting = 5721.73031584 -5660.29377329 entropy T*S EENTRO = 0.02483879 eigenvalues EBANDS = -567.10125610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39274290 eV energy without entropy = -90.41758168 energy(sigma->0) = -90.40102249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2521153E-02 (-0.3287465E-03) number of electron 50.0000038 magnetization augmentation part 2.0448364 magnetization Broyden mixing: rms(total) = 0.10098E-01 rms(broyden)= 0.10096E-01 rms(prec ) = 0.22779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6047 2.9313 2.7026 1.2365 1.2365 0.9813 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2810.92109897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32823696 PAW double counting = 5728.18512894 -5666.74462062 entropy T*S EENTRO = 0.02468352 eigenvalues EBANDS = -564.40754197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39526405 eV energy without entropy = -90.41994757 energy(sigma->0) = -90.40349189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.4892483E-02 (-0.2051450E-03) number of electron 50.0000038 magnetization augmentation part 2.0461754 magnetization Broyden mixing: rms(total) = 0.88614E-02 rms(broyden)= 0.88588E-02 rms(prec ) = 0.14544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6851 3.4308 2.3938 2.3938 0.9387 1.1263 1.1263 1.0354 1.0354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2812.28990762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31430087 PAW double counting = 5705.28514425 -5643.83004635 entropy T*S EENTRO = 0.02452292 eigenvalues EBANDS = -563.04411869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40015653 eV energy without entropy = -90.42467945 energy(sigma->0) = -90.40833084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3215904E-02 (-0.1148820E-03) number of electron 50.0000038 magnetization augmentation part 2.0438696 magnetization Broyden mixing: rms(total) = 0.35850E-02 rms(broyden)= 0.35816E-02 rms(prec ) = 0.70132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8051 4.8904 2.6240 2.3100 1.1807 1.1298 1.1298 0.9102 1.0357 1.0357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.63043439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36530935 PAW double counting = 5724.59075860 -5663.14090716 entropy T*S EENTRO = 0.02457036 eigenvalues EBANDS = -561.75261729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40337243 eV energy without entropy = -90.42794279 energy(sigma->0) = -90.41156255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1880428E-02 (-0.2380803E-04) number of electron 50.0000038 magnetization augmentation part 2.0438926 magnetization Broyden mixing: rms(total) = 0.24975E-02 rms(broyden)= 0.24972E-02 rms(prec ) = 0.44665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8480 5.4933 2.7119 2.3492 1.6614 1.0432 1.0432 0.9268 1.0263 1.1121 1.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.79952034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35484843 PAW double counting = 5718.43595430 -5656.98475170 entropy T*S EENTRO = 0.02454941 eigenvalues EBANDS = -561.57628105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40525286 eV energy without entropy = -90.42980228 energy(sigma->0) = -90.41343600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1600528E-02 (-0.2305555E-04) number of electron 50.0000038 magnetization augmentation part 2.0446193 magnetization Broyden mixing: rms(total) = 0.11583E-02 rms(broyden)= 0.11574E-02 rms(prec ) = 0.21752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9178 6.3153 3.0261 2.4981 1.9735 1.0344 1.0344 1.1156 1.1156 0.9167 1.0331 1.0331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.75884434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34451908 PAW double counting = 5716.01287600 -5654.56077856 entropy T*S EENTRO = 0.02452562 eigenvalues EBANDS = -561.60909928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40685339 eV energy without entropy = -90.43137901 energy(sigma->0) = -90.41502860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4820421E-03 (-0.3864236E-05) number of electron 50.0000038 magnetization augmentation part 2.0445904 magnetization Broyden mixing: rms(total) = 0.10985E-02 rms(broyden)= 0.10984E-02 rms(prec ) = 0.15942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9755 6.5535 3.1693 2.5192 2.5192 1.0494 1.0494 1.4020 0.9207 1.1394 1.1394 1.1225 1.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.77954811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34406190 PAW double counting = 5716.87171672 -5655.42013040 entropy T*S EENTRO = 0.02453313 eigenvalues EBANDS = -561.58791676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40733543 eV energy without entropy = -90.43186856 energy(sigma->0) = -90.41551314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3641313E-03 (-0.7331004E-05) number of electron 50.0000038 magnetization augmentation part 2.0443114 magnetization Broyden mixing: rms(total) = 0.74155E-03 rms(broyden)= 0.74098E-03 rms(prec ) = 0.10077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0032 7.0541 4.0825 2.5611 2.3349 1.7144 0.9312 0.9312 1.0946 1.0946 1.0435 1.0435 1.0776 1.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.76108096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34288822 PAW double counting = 5717.86226571 -5656.41077768 entropy T*S EENTRO = 0.02453671 eigenvalues EBANDS = -561.60547964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40769956 eV energy without entropy = -90.43223628 energy(sigma->0) = -90.41587847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3117273E-04 (-0.5249365E-06) number of electron 50.0000038 magnetization augmentation part 2.0443114 magnetization Broyden mixing: rms(total) = 0.49986E-03 rms(broyden)= 0.49977E-03 rms(prec ) = 0.67319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9752 7.3050 4.1408 2.6066 2.3407 1.7704 1.1367 1.1367 1.0376 1.0376 1.1158 1.1158 0.9273 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.75081239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34237625 PAW double counting = 5717.76174045 -5656.31018164 entropy T*S EENTRO = 0.02452486 eigenvalues EBANDS = -561.61532635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40773074 eV energy without entropy = -90.43225559 energy(sigma->0) = -90.41590569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3692628E-04 (-0.9247916E-06) number of electron 50.0000038 magnetization augmentation part 2.0443762 magnetization Broyden mixing: rms(total) = 0.26821E-03 rms(broyden)= 0.26773E-03 rms(prec ) = 0.37076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0360 7.5644 4.5762 2.6874 2.6874 1.7996 1.7996 1.1419 1.1419 1.0503 1.0503 1.1102 1.1102 0.9302 0.9449 0.9449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.74656463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34232827 PAW double counting = 5717.47528664 -5656.02355941 entropy T*S EENTRO = 0.02452015 eigenvalues EBANDS = -561.61972677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40776766 eV energy without entropy = -90.43228781 energy(sigma->0) = -90.41594105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3594445E-04 (-0.5775772E-06) number of electron 50.0000038 magnetization augmentation part 2.0443969 magnetization Broyden mixing: rms(total) = 0.22658E-03 rms(broyden)= 0.22648E-03 rms(prec ) = 0.29123E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0101 7.6842 4.8051 2.8980 2.5303 2.2277 1.6824 1.1030 1.1030 1.0441 1.0441 1.1072 1.1072 0.9422 0.9422 0.9708 0.9708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.74230152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34219229 PAW double counting = 5717.07197469 -5655.62017045 entropy T*S EENTRO = 0.02452532 eigenvalues EBANDS = -561.62397203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40780361 eV energy without entropy = -90.43232892 energy(sigma->0) = -90.41597871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4224398E-05 (-0.1021990E-06) number of electron 50.0000038 magnetization augmentation part 2.0443969 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.50479689 -Hartree energ DENC = -2813.74615312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34249179 PAW double counting = 5717.24191779 -5655.79016036 entropy T*S EENTRO = 0.02452570 eigenvalues EBANDS = -561.62037773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40780783 eV energy without entropy = -90.43233353 energy(sigma->0) = -90.41598307 -------------------------------------------------------------------------------------------------------- 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 -79.7157 2 -79.6007 3 -79.6233 4 -79.6568 5 -93.0980 6 -93.1303 7 -92.9338 8 -92.7231 9 -39.6907 10 -39.6675 11 -39.5959 12 -39.6150 13 -39.4965 14 -39.5717 15 -39.6918 16 -39.6544 17 -39.5885 18 -44.0353 E-fermi : -5.7842 XC(G=0): -2.6750 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2252 2.00000 2 -23.9878 2.00000 3 -23.6187 2.00000 4 -23.3243 2.00000 5 -14.1165 2.00000 6 -13.3422 2.00000 7 -12.5614 2.00000 8 -11.6087 2.00000 9 -10.4641 2.00000 10 -9.8005 2.00000 11 -9.4418 2.00000 12 -9.1288 2.00000 13 -8.9883 2.00000 14 -8.7334 2.00000 15 -8.2835 2.00000 16 -8.0856 2.00000 17 -7.8844 2.00000 18 -7.6469 2.00000 19 -7.2358 2.00000 20 -6.7765 2.00000 21 -6.6969 2.00000 22 -6.4383 2.00004 23 -6.4030 2.00011 24 -6.0750 2.05929 25 -5.9282 1.93352 26 -0.1192 0.00000 27 0.1618 0.00000 28 0.5921 0.00000 29 0.6706 0.00000 30 0.6859 0.00000 31 1.0985 0.00000 32 1.4877 0.00000 33 1.5476 0.00000 34 1.6461 0.00000 35 1.6776 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2256 2.00000 2 -23.9884 2.00000 3 -23.6191 2.00000 4 -23.3248 2.00000 5 -14.1168 2.00000 6 -13.3426 2.00000 7 -12.5618 2.00000 8 -11.6094 2.00000 9 -10.4630 2.00000 10 -9.8016 2.00000 11 -9.4437 2.00000 12 -9.1280 2.00000 13 -8.9882 2.00000 14 -8.7344 2.00000 15 -8.2841 2.00000 16 -8.0858 2.00000 17 -7.8851 2.00000 18 -7.6470 2.00000 19 -7.2371 2.00000 20 -6.7780 2.00000 21 -6.6977 2.00000 22 -6.4401 2.00004 23 -6.4045 2.00010 24 -6.0685 2.06189 25 -5.9357 1.95677 26 0.0009 0.00000 27 0.2579 0.00000 28 0.5191 0.00000 29 0.6166 0.00000 30 0.7440 0.00000 31 0.9490 0.00000 32 1.2061 0.00000 33 1.4785 0.00000 34 1.6758 0.00000 35 1.7779 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 ----------------------------------------------------------------------------------------------- -.344E+02 0.150E+03 0.560E+02 0.351E+02 -.160E+03 -.626E+02 -.511E+00 0.109E+02 0.649E+01 0.621E-05 -.618E-03 -.145E-03 -.157E+02 -.417E+02 0.126E+03 0.172E+00 0.381E+02 -.137E+03 0.156E+02 0.347E+01 0.109E+02 0.340E-03 0.145E-03 0.348E-03 0.459E+02 0.819E+02 -.151E+03 -.403E+02 -.891E+02 0.167E+03 -.555E+01 0.708E+01 -.155E+02 -.584E-03 -.132E-03 -.374E-03 -.394E+01 -.178E+03 -.194E+02 0.348E+02 0.196E+03 0.338E+02 -.307E+02 -.173E+02 -.144E+02 0.281E-03 0.762E-03 0.481E-03 0.935E+02 0.145E+03 0.438E+01 -.959E+02 -.148E+03 -.485E+01 0.252E+01 0.280E+01 0.462E+00 -.211E-03 -.528E-03 -.215E-03 -.154E+03 0.662E+02 0.297E+02 0.158E+03 -.669E+02 -.298E+02 -.396E+01 0.739E+00 -.445E-01 0.417E-03 -.810E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4078078318 eV energy without entropy= -90.4323335345 energy(sigma->0) = -90.41598307 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.220 2 1.235 2.969 0.005 4.209 3 1.236 2.977 0.005 4.217 4 1.245 2.949 0.011 4.204 5 0.671 0.961 0.312 1.944 6 0.667 0.950 0.306 1.924 7 0.675 0.964 0.303 1.941 8 0.687 0.973 0.200 1.860 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.151 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 0.149 0.001 0.000 0.150 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.74 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): 158.356 User time (sec): 157.532 System time (sec): 0.824 Elapsed time (sec): 158.507 Maximum memory used (kb): 893972. Average memory used (kb): N/A Minor page faults: 170177 Major page faults: 0 Voluntary context switches: 2436