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 2024.09.29 20:52:30 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 0.470 0.224 0.488- 6 1.63 5 1.63 2 0.563 0.457 0.387- 6 1.66 8 1.68 3 0.330 0.360 0.673- 7 1.64 5 1.67 4 0.349 0.609 0.555- 7 1.72 8 1.95 5 0.333 0.223 0.577- 9 1.47 10 1.48 1 1.63 3 1.67 6 0.604 0.305 0.441- 11 1.48 12 1.49 1 1.63 2 1.66 7 0.286 0.517 0.687- 14 1.52 13 1.53 3 1.64 4 1.72 8 0.504 0.606 0.437- 17 1.47 16 1.61 2 1.68 4 1.95 9 0.335 0.111 0.671- 5 1.47 10 0.217 0.224 0.486- 5 1.48 11 0.664 0.233 0.327- 6 1.48 12 0.698 0.319 0.555- 6 1.49 13 0.134 0.518 0.690- 7 1.53 14 0.345 0.560 0.820- 7 1.52 15 0.336 0.829 0.411- 16 0.526 0.687 0.299- 8 1.61 17 0.597 0.674 0.528- 8 1.47 18 0.320 0.815 0.496- 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) 0.470159250 0.224135080 0.488215580 0.562544010 0.456524950 0.387481200 0.329596700 0.360204740 0.673469110 0.349294630 0.609023500 0.555010720 0.333176540 0.223436290 0.576976660 0.603770050 0.304810230 0.441491230 0.286216580 0.517456570 0.686666440 0.504155490 0.606058680 0.437096950 0.335425770 0.111209800 0.671316080 0.216629410 0.223668210 0.486442310 0.663750500 0.233039250 0.326715830 0.698464640 0.319497260 0.555247720 0.133590130 0.518276580 0.689960770 0.344623990 0.559758940 0.820235640 0.335792500 0.828836050 0.411195200 0.526050260 0.686771260 0.299157440 0.596544650 0.674402190 0.528404440 0.320301040 0.815408380 0.495974680 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) 0.47015925 0.22413508 0.48821558 0.56254401 0.45652495 0.38748120 0.32959670 0.36020474 0.67346911 0.34929463 0.60902350 0.55501072 0.33317654 0.22343629 0.57697666 0.60377005 0.30481023 0.44149123 0.28621658 0.51745657 0.68666644 0.50415549 0.60605868 0.43709695 0.33542577 0.11120980 0.67131608 0.21662941 0.22366821 0.48644231 0.66375050 0.23303925 0.32671583 0.69846464 0.31949726 0.55524772 0.13359013 0.51827658 0.68996077 0.34462399 0.55975894 0.82023564 0.33579250 0.82883605 0.41119520 0.52605026 0.68677126 0.29915744 0.59654465 0.67440219 0.52840444 0.32030104 0.81540838 0.49597468 position of ions in cartesian coordinates (Angst): 4.70159250 2.24135080 4.88215580 5.62544010 4.56524950 3.87481200 3.29596700 3.60204740 6.73469110 3.49294630 6.09023500 5.55010720 3.33176540 2.23436290 5.76976660 6.03770050 3.04810230 4.41491230 2.86216580 5.17456570 6.86666440 5.04155490 6.06058680 4.37096950 3.35425770 1.11209800 6.71316080 2.16629410 2.23668210 4.86442310 6.63750500 2.33039250 3.26715830 6.98464640 3.19497260 5.55247720 1.33590130 5.18276580 6.89960770 3.44623990 5.59758940 8.20235640 3.35792500 8.28836050 4.11195200 5.26050260 6.86771260 2.99157440 5.96544650 6.74402190 5.28404440 3.20301040 8.15408380 4.95974680 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 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 : 624 total energy-change (2. order) : 0.3631248E+03 (-0.1420346E+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 = 967.84450680 -Hartree energ DENC = -2777.04269554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21699972 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00262215 eigenvalues EBANDS = -259.61621499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.12479183 eV energy without entropy = 363.12741398 energy(sigma->0) = 363.12566588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3606242E+03 (-0.3485543E+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 = 967.84450680 -Hartree energ DENC = -2777.04269554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21699972 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00335789 eigenvalues EBANDS = -620.24642288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.50056398 eV energy without entropy = 2.49720609 energy(sigma->0) = 2.49944469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9706581E+02 (-0.9663626E+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 = 967.84450680 -Hartree energ DENC = -2777.04269554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21699972 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01302674 eigenvalues EBANDS = -717.32190245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.56524673 eV energy without entropy = -94.57827348 energy(sigma->0) = -94.56958898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4450394E+01 (-0.4432977E+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 = 967.84450680 -Hartree energ DENC = -2777.04269554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21699972 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01219353 eigenvalues EBANDS = -721.77146296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.01564046 eV energy without entropy = -99.02783399 energy(sigma->0) = -99.01970497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9400812E-01 (-0.9396397E-01) number of electron 50.0000034 magnetization augmentation part 2.6613619 magnetization Broyden mixing: rms(total) = 0.21608E+01 rms(broyden)= 0.21599E+01 rms(prec ) = 0.26807E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2777.04269554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.21699972 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01215708 eigenvalues EBANDS = -721.86543464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.10964859 eV energy without entropy = -99.12180567 energy(sigma->0) = -99.11370095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8430629E+01 (-0.3144371E+01) number of electron 50.0000026 magnetization augmentation part 2.0568101 magnetization Broyden mixing: rms(total) = 0.11268E+01 rms(broyden)= 0.11264E+01 rms(prec ) = 0.12573E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2876.99949640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.85151164 PAW double counting = 2989.79655856 -2928.06430220 entropy T*S EENTRO = 0.01195929 eigenvalues EBANDS = -618.75490840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67901950 eV energy without entropy = -90.69097879 energy(sigma->0) = -90.68300593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.7514755E+00 (-0.1621137E+00) number of electron 50.0000026 magnetization augmentation part 1.9865240 magnetization Broyden mixing: rms(total) = 0.48447E+00 rms(broyden)= 0.48441E+00 rms(prec ) = 0.59159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 1.0887 1.3956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2897.19492682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.55880868 PAW double counting = 4372.49980320 -4310.78197415 entropy T*S EENTRO = 0.01184590 eigenvalues EBANDS = -599.50075881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92754400 eV energy without entropy = -89.93938990 energy(sigma->0) = -89.93149263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3719136E+00 (-0.6509993E-01) number of electron 50.0000027 magnetization augmentation part 2.0105873 magnetization Broyden mixing: rms(total) = 0.16973E+00 rms(broyden)= 0.16971E+00 rms(prec ) = 0.23204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.1336 1.0849 1.0849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2912.36752208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80543116 PAW double counting = 5038.98539542 -4977.24349503 entropy T*S EENTRO = 0.01169631 eigenvalues EBANDS = -585.22679419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55563041 eV energy without entropy = -89.56732672 energy(sigma->0) = -89.55952918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8742902E-01 (-0.1490138E-01) number of electron 50.0000027 magnetization augmentation part 2.0031388 magnetization Broyden mixing: rms(total) = 0.50589E-01 rms(broyden)= 0.50564E-01 rms(prec ) = 0.91343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 2.2880 1.0064 1.0064 1.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2928.46015239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.80544620 PAW double counting = 5283.39068879 -5221.70602086 entropy T*S EENTRO = 0.01165929 eigenvalues EBANDS = -569.98948042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46820139 eV energy without entropy = -89.47986068 energy(sigma->0) = -89.47208782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9428664E-02 (-0.1940586E-02) number of electron 50.0000027 magnetization augmentation part 2.0008063 magnetization Broyden mixing: rms(total) = 0.28890E-01 rms(broyden)= 0.28884E-01 rms(prec ) = 0.60797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 2.1563 2.1563 1.0680 1.0680 0.9428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2934.02636403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.03519102 PAW double counting = 5295.64628530 -5233.96260452 entropy T*S EENTRO = 0.01169393 eigenvalues EBANDS = -564.64263244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45877273 eV energy without entropy = -89.47046666 energy(sigma->0) = -89.46267071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.9084006E-03 (-0.1382678E-02) number of electron 50.0000027 magnetization augmentation part 2.0034672 magnetization Broyden mixing: rms(total) = 0.17277E-01 rms(broyden)= 0.17268E-01 rms(prec ) = 0.38533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 2.4418 2.1673 1.0089 1.0089 1.0001 1.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2938.12862836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12428804 PAW double counting = 5258.89403858 -5197.19298420 entropy T*S EENTRO = 0.01173965 eigenvalues EBANDS = -560.64779283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45968113 eV energy without entropy = -89.47142077 energy(sigma->0) = -89.46359434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2039445E-02 (-0.3218484E-03) number of electron 50.0000027 magnetization augmentation part 2.0007163 magnetization Broyden mixing: rms(total) = 0.10644E-01 rms(broyden)= 0.10641E-01 rms(prec ) = 0.26425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 2.5996 2.5996 0.9529 1.1547 1.1547 1.0349 1.0349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2940.42327886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18856904 PAW double counting = 5256.24538690 -5194.53962183 entropy T*S EENTRO = 0.01171622 eigenvalues EBANDS = -558.42415003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46172057 eV energy without entropy = -89.47343679 energy(sigma->0) = -89.46562598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.4286322E-02 (-0.3224925E-03) number of electron 50.0000027 magnetization augmentation part 2.0040747 magnetization Broyden mixing: rms(total) = 0.10268E-01 rms(broyden)= 0.10264E-01 rms(prec ) = 0.17680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6201 3.3906 2.5767 1.9998 0.9169 1.0649 1.0649 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2942.25835463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.19350807 PAW double counting = 5235.61761931 -5173.89385810 entropy T*S EENTRO = 0.01170838 eigenvalues EBANDS = -556.61628793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46600689 eV energy without entropy = -89.47771528 energy(sigma->0) = -89.46990969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3103629E-02 (-0.1412957E-03) number of electron 50.0000027 magnetization augmentation part 2.0012570 magnetization Broyden mixing: rms(total) = 0.51633E-02 rms(broyden)= 0.51604E-02 rms(prec ) = 0.92985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7260 4.4448 2.6798 2.0472 1.2505 0.9223 1.0732 1.0732 1.0216 1.0216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2943.94971234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.23650049 PAW double counting = 5245.87643498 -5184.15571326 entropy T*S EENTRO = 0.01171696 eigenvalues EBANDS = -554.96799536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46911052 eV energy without entropy = -89.48082749 energy(sigma->0) = -89.47301618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2813135E-02 (-0.1237593E-03) number of electron 50.0000027 magnetization augmentation part 2.0012629 magnetization Broyden mixing: rms(total) = 0.55671E-02 rms(broyden)= 0.55634E-02 rms(prec ) = 0.78027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7397 5.0850 2.6988 2.2574 1.3931 0.9937 0.9937 0.9275 1.0111 1.0182 1.0182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.35394761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22985865 PAW double counting = 5244.03528249 -5182.31484476 entropy T*S EENTRO = 0.01173366 eigenvalues EBANDS = -554.55966408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47192366 eV energy without entropy = -89.48365732 energy(sigma->0) = -89.47583488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 949 total energy-change (2. order) :-0.1209455E-02 (-0.3547851E-04) number of electron 50.0000027 magnetization augmentation part 2.0018082 magnetization Broyden mixing: rms(total) = 0.33648E-02 rms(broyden)= 0.33637E-02 rms(prec ) = 0.47597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7245 5.6231 2.5171 2.5171 1.5163 1.0325 1.0325 0.9347 0.9347 1.0107 1.0107 0.8401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.43782261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22888770 PAW double counting = 5244.70118814 -5182.98000724 entropy T*S EENTRO = 0.01172790 eigenvalues EBANDS = -554.47676499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47313311 eV energy without entropy = -89.48486101 energy(sigma->0) = -89.47704241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.6036734E-03 (-0.2469514E-04) number of electron 50.0000027 magnetization augmentation part 2.0018675 magnetization Broyden mixing: rms(total) = 0.19315E-02 rms(broyden)= 0.19291E-02 rms(prec ) = 0.29699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7910 6.3981 2.8028 2.4505 1.8683 1.1144 0.9174 1.0440 1.0440 1.0072 1.0072 0.9190 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.46263895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22821167 PAW double counting = 5245.14548324 -5183.42435017 entropy T*S EENTRO = 0.01172260 eigenvalues EBANDS = -554.45182318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47373679 eV energy without entropy = -89.48545939 energy(sigma->0) = -89.47764432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.6438365E-03 (-0.8379974E-05) number of electron 50.0000027 magnetization augmentation part 2.0020432 magnetization Broyden mixing: rms(total) = 0.13574E-02 rms(broyden)= 0.13566E-02 rms(prec ) = 0.19571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8765 7.0672 3.3203 2.6013 2.1465 1.5223 0.9814 0.9814 1.0380 1.0380 0.8930 0.8930 0.9559 0.9559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.38838519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22176746 PAW double counting = 5243.45516275 -5181.73351343 entropy T*S EENTRO = 0.01172235 eigenvalues EBANDS = -554.52079257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47438062 eV energy without entropy = -89.48610298 energy(sigma->0) = -89.47828807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3406054E-03 (-0.5524285E-05) number of electron 50.0000027 magnetization augmentation part 2.0019854 magnetization Broyden mixing: rms(total) = 0.77652E-03 rms(broyden)= 0.77573E-03 rms(prec ) = 0.10399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8845 7.2081 3.7685 2.4614 2.4614 1.6194 0.9568 0.9568 1.0645 1.0645 1.0022 1.0022 0.9773 0.9773 0.8621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.39779482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22173245 PAW double counting = 5244.17179166 -5182.45041207 entropy T*S EENTRO = 0.01172512 eigenvalues EBANDS = -554.51142156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47472123 eV energy without entropy = -89.48644635 energy(sigma->0) = -89.47862960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.9361923E-04 (-0.1587209E-05) number of electron 50.0000027 magnetization augmentation part 2.0018930 magnetization Broyden mixing: rms(total) = 0.39734E-03 rms(broyden)= 0.39688E-03 rms(prec ) = 0.54662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9470 7.6470 4.3258 2.7007 2.4718 1.8532 0.9734 0.9734 1.3799 1.0210 1.0210 1.0435 1.0435 0.8850 0.9330 0.9330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.40659774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22213129 PAW double counting = 5244.47196892 -5182.75085677 entropy T*S EENTRO = 0.01172596 eigenvalues EBANDS = -554.50284450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47481485 eV energy without entropy = -89.48654081 energy(sigma->0) = -89.47872350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.4995967E-04 (-0.8270731E-06) number of electron 50.0000027 magnetization augmentation part 2.0018186 magnetization Broyden mixing: rms(total) = 0.31893E-03 rms(broyden)= 0.31875E-03 rms(prec ) = 0.41125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9324 7.8039 4.5639 2.6868 2.4670 2.0556 1.5853 0.9763 0.9763 1.0832 1.0832 0.9820 0.9820 0.9535 0.9535 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.40843672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22256233 PAW double counting = 5244.65152548 -5182.93047567 entropy T*S EENTRO = 0.01172550 eigenvalues EBANDS = -554.50142374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47486481 eV energy without entropy = -89.48659031 energy(sigma->0) = -89.47877331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1170941E-04 (-0.2995131E-06) number of electron 50.0000027 magnetization augmentation part 2.0018359 magnetization Broyden mixing: rms(total) = 0.17267E-03 rms(broyden)= 0.17255E-03 rms(prec ) = 0.21787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9241 7.8559 4.6838 2.6901 2.6901 2.1135 1.6683 0.9858 0.9858 1.1578 1.1578 0.9853 0.9853 1.0264 1.0264 0.8889 0.9040 0.9040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.39969547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22219619 PAW double counting = 5244.47924353 -5182.75806093 entropy T*S EENTRO = 0.01172479 eigenvalues EBANDS = -554.50994264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47487652 eV energy without entropy = -89.48660131 energy(sigma->0) = -89.47878478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.6735342E-05 (-0.1457437E-06) number of electron 50.0000027 magnetization augmentation part 2.0018359 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.84450680 -Hartree energ DENC = -2944.39405516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22192608 PAW double counting = 5244.21566840 -5182.49440642 entropy T*S EENTRO = 0.01172477 eigenvalues EBANDS = -554.51539892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47488325 eV energy without entropy = -89.48660802 energy(sigma->0) = -89.47879151 -------------------------------------------------------------------------------------------------------- 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 -79.8389 2 -79.9242 3 -79.4472 4 -78.9849 5 -93.1465 6 -93.2616 7 -93.0550 8 -93.9672 9 -39.7866 10 -39.8233 11 -39.8372 12 -39.7885 13 -39.4883 14 -39.4418 15 -39.6455 16 -39.8500 17 -39.8741 18 -39.7869 E-fermi : -5.4446 XC(G=0): -2.6370 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2490 2.00000 2 -23.7026 2.00000 3 -23.3867 2.00000 4 -22.1643 2.00000 5 -14.1466 2.00000 6 -13.0299 2.00000 7 -12.5401 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-.169E+02 0.529E+01 0.137E+02 -.505E-03 0.771E-03 0.607E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70159 2.24135 4.88216 0.034197 -0.280233 -0.113346 5.62544 4.56525 3.87481 -0.759078 0.742069 0.644245 3.29597 3.60205 6.73469 0.094242 -0.940168 -0.514504 3.49295 6.09023 5.55011 1.640064 -1.249952 -0.992384 3.33177 2.23436 5.76977 -0.019379 1.057167 0.787857 6.03770 3.04810 4.41491 0.013911 0.342473 -0.104721 2.86217 5.17457 6.86666 0.564349 0.620526 -1.009805 5.04155 6.06059 4.37097 -0.868344 0.018576 0.668530 3.35426 1.11210 6.71316 -0.007169 -0.366103 0.069585 2.16629 2.23668 4.86442 -0.157747 -0.063745 -0.153934 6.63750 2.33039 3.26716 0.026522 -0.013203 -0.031736 6.98465 3.19497 5.55248 0.018990 -0.030737 0.042413 1.33590 5.18277 6.89961 0.575504 0.353461 -0.184323 3.44624 5.59759 8.20236 -0.188594 0.155539 -0.509834 3.35792 8.28836 4.11195 -0.540528 -0.087709 2.599887 5.26050 6.86771 2.99157 -1.180901 -0.723895 1.297682 5.96545 6.74402 5.28404 0.255937 -0.046595 0.336356 3.20301 8.15408 4.95975 0.498027 0.512529 -2.831968 ----------------------------------------------------------------------------------- total drift: -0.001162 -0.020269 0.011455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.4748832526 eV energy without entropy= -89.4866080218 energy(sigma->0) = -89.47879151 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.987 0.005 4.226 2 1.241 2.940 0.005 4.186 3 1.237 2.965 0.005 4.207 4 1.248 2.841 0.004 4.092 5 0.674 0.956 0.300 1.930 6 0.674 0.957 0.303 1.935 7 0.668 0.908 0.274 1.850 8 0.668 0.823 0.202 1.693 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.147 0.001 0.000 0.148 14 0.148 0.001 0.000 0.149 15 0.140 0.001 0.000 0.141 16 0.136 0.000 0.000 0.136 17 0.154 0.001 0.000 0.154 18 0.135 0.001 0.000 0.136 -------------------------------------------------- tot 9.12 15.38 1.10 25.60 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 166.061 User time (sec): 165.225 System time (sec): 0.836 Elapsed time (sec): 166.202 Maximum memory used (kb): 893648. Average memory used (kb): N/A Minor page faults: 167441 Major page faults: 0 Voluntary context switches: 3305