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 07:33:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.476 0.225 0.498- 6 1.64 5 1.64 2 0.594 0.458 0.427- 8 1.64 6 1.64 3 0.311 0.350 0.673- 7 1.64 5 1.65 4 0.351 0.554 0.501- 7 1.65 8 1.65 5 0.335 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.298 0.454- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.291 0.511 0.648- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.497 0.590 0.432- 16 1.48 17 1.48 2 1.64 4 1.65 9 0.343 0.100 0.676- 5 1.48 10 0.224 0.199 0.486- 5 1.49 11 0.660 0.233 0.328- 6 1.48 12 0.717 0.285 0.562- 6 1.49 13 0.147 0.548 0.648- 7 1.49 14 0.366 0.580 0.757- 7 1.49 15 0.341 0.926 0.503- 18 0.75 16 0.470 0.635 0.293- 8 1.48 17 0.561 0.694 0.516- 8 1.48 18 0.312 0.871 0.547- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.475584750 0.225256850 0.497568600 0.593734650 0.458140500 0.426600770 0.310630820 0.349823810 0.673238780 0.351167580 0.553540860 0.500734790 0.335400410 0.214679870 0.582564110 0.615575880 0.297935760 0.453927060 0.291198570 0.511045080 0.648091490 0.496708740 0.590064510 0.432016990 0.342755750 0.100309230 0.675714600 0.223859230 0.199095340 0.485573640 0.659693270 0.233008140 0.328240420 0.716791130 0.285420480 0.562323450 0.147171890 0.548227100 0.647629610 0.366049290 0.579696880 0.757075420 0.340537250 0.925719210 0.503393750 0.469879680 0.635244520 0.293461570 0.561191990 0.694056970 0.516030780 0.312155000 0.871252730 0.546871930 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) 0.47558475 0.22525685 0.49756860 0.59373465 0.45814050 0.42660077 0.31063082 0.34982381 0.67323878 0.35116758 0.55354086 0.50073479 0.33540041 0.21467987 0.58256411 0.61557588 0.29793576 0.45392706 0.29119857 0.51104508 0.64809149 0.49670874 0.59006451 0.43201699 0.34275575 0.10030923 0.67571460 0.22385923 0.19909534 0.48557364 0.65969327 0.23300814 0.32824042 0.71679113 0.28542048 0.56232345 0.14717189 0.54822710 0.64762961 0.36604929 0.57969688 0.75707542 0.34053725 0.92571921 0.50339375 0.46987968 0.63524452 0.29346157 0.56119199 0.69405697 0.51603078 0.31215500 0.87125273 0.54687193 position of ions in cartesian coordinates (Angst): 4.75584750 2.25256850 4.97568600 5.93734650 4.58140500 4.26600770 3.10630820 3.49823810 6.73238780 3.51167580 5.53540860 5.00734790 3.35400410 2.14679870 5.82564110 6.15575880 2.97935760 4.53927060 2.91198570 5.11045080 6.48091490 4.96708740 5.90064510 4.32016990 3.42755750 1.00309230 6.75714600 2.23859230 1.99095340 4.85573640 6.59693270 2.33008140 3.28240420 7.16791130 2.85420480 5.62323450 1.47171890 5.48227100 6.47629610 3.66049290 5.79696880 7.57075420 3.40537250 9.25719210 5.03393750 4.69879680 6.35244520 2.93461570 5.61191990 6.94056970 5.16030780 3.12155000 8.71252730 5.46871930 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3719711E+03 (-0.1432798E+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 = 1100.95889878 -Hartree energ DENC = -2891.35862822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19710023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00334436 eigenvalues EBANDS = -270.54776799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.97107643 eV energy without entropy = 371.97442079 energy(sigma->0) = 371.97219121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3680912E+03 (-0.3562097E+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 = 1100.95889878 -Hartree energ DENC = -2891.35862822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19710023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00889083 eigenvalues EBANDS = -638.65115991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.87991969 eV energy without entropy = 3.87102886 energy(sigma->0) = 3.87695608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1004370E+03 (-0.1001127E+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 = 1100.95889878 -Hartree energ DENC = -2891.35862822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19710023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01535367 eigenvalues EBANDS = -739.09464140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.55709896 eV energy without entropy = -96.57245263 energy(sigma->0) = -96.56221685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4599104E+01 (-0.4586621E+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 = 1100.95889878 -Hartree energ DENC = -2891.35862822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19710023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01952426 eigenvalues EBANDS = -743.69791576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15620273 eV energy without entropy = -101.17572699 energy(sigma->0) = -101.16271082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9242956E-01 (-0.9236980E-01) number of electron 49.9999976 magnetization augmentation part 2.6962592 magnetization Broyden mixing: rms(total) = 0.22743E+01 rms(broyden)= 0.22734E+01 rms(prec ) = 0.27757E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -2891.35862822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19710023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01920221 eigenvalues EBANDS = -743.79002327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24863229 eV energy without entropy = -101.26783450 energy(sigma->0) = -101.25503302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8647514E+01 (-0.3069555E+01) number of electron 49.9999978 magnetization augmentation part 2.1289857 magnetization Broyden mixing: rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 1.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -2993.06071117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.01900815 PAW double counting = 3165.05583737 -3103.44583686 entropy T*S EENTRO = 0.01999074 eigenvalues EBANDS = -638.78345615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.60111796 eV energy without entropy = -92.62110870 energy(sigma->0) = -92.60778154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8603923E+00 (-0.1745932E+00) number of electron 49.9999978 magnetization augmentation part 2.0422256 magnetization Broyden mixing: rms(total) = 0.48048E+00 rms(broyden)= 0.48041E+00 rms(prec ) = 0.58389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 1.1166 1.4470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3019.76866808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20667269 PAW double counting = 4896.48909616 -4835.00838689 entropy T*S EENTRO = 0.01805637 eigenvalues EBANDS = -613.27154586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74072564 eV energy without entropy = -91.75878201 energy(sigma->0) = -91.74674443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3748041E+00 (-0.5443524E-01) number of electron 49.9999979 magnetization augmentation part 2.0624628 magnetization Broyden mixing: rms(total) = 0.16137E+00 rms(broyden)= 0.16136E+00 rms(prec ) = 0.22035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.1949 1.1123 1.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3035.34791707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50089731 PAW double counting = 5677.31950720 -5615.85000934 entropy T*S EENTRO = 0.01591935 eigenvalues EBANDS = -598.59836893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36592151 eV energy without entropy = -91.38184086 energy(sigma->0) = -91.37122796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8106173E-01 (-0.1308954E-01) number of electron 49.9999979 magnetization augmentation part 2.0637044 magnetization Broyden mixing: rms(total) = 0.42003E-01 rms(broyden)= 0.41982E-01 rms(prec ) = 0.84860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 2.4319 1.0947 1.0947 1.6763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3051.08377982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49942025 PAW double counting = 5980.45440365 -5919.04052077 entropy T*S EENTRO = 0.01538177 eigenvalues EBANDS = -583.72381483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28485978 eV energy without entropy = -91.30024155 energy(sigma->0) = -91.28998703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8787843E-02 (-0.4008005E-02) number of electron 49.9999979 magnetization augmentation part 2.0540210 magnetization Broyden mixing: rms(total) = 0.28672E-01 rms(broyden)= 0.28661E-01 rms(prec ) = 0.52236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6525 2.4888 2.4888 0.9598 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3060.67671851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87192265 PAW double counting = 5993.38331395 -5931.98132361 entropy T*S EENTRO = 0.01586645 eigenvalues EBANDS = -574.48318283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27607193 eV energy without entropy = -91.29193838 energy(sigma->0) = -91.28136075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4437438E-02 (-0.1166927E-02) number of electron 49.9999979 magnetization augmentation part 2.0608028 magnetization Broyden mixing: rms(total) = 0.14346E-01 rms(broyden)= 0.14337E-01 rms(prec ) = 0.29785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6318 2.7589 1.8757 1.8514 0.9691 1.1679 1.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3062.33260849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79682282 PAW double counting = 5914.51700607 -5853.06966074 entropy T*S EENTRO = 0.01610776 eigenvalues EBANDS = -572.80222677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28050937 eV energy without entropy = -91.29661713 energy(sigma->0) = -91.28587863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2973923E-02 (-0.2586968E-03) number of electron 49.9999979 magnetization augmentation part 2.0596992 magnetization Broyden mixing: rms(total) = 0.85528E-02 rms(broyden)= 0.85520E-02 rms(prec ) = 0.17997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8075 3.7344 2.5619 2.0628 1.1476 1.1476 0.9694 1.0285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3065.29797670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90241657 PAW double counting = 5937.40128084 -5875.95539091 entropy T*S EENTRO = 0.01593426 eigenvalues EBANDS = -569.94379734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28348330 eV energy without entropy = -91.29941756 energy(sigma->0) = -91.28879472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3824037E-02 (-0.1460263E-03) number of electron 49.9999979 magnetization augmentation part 2.0589812 magnetization Broyden mixing: rms(total) = 0.54522E-02 rms(broyden)= 0.54505E-02 rms(prec ) = 0.97253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7300 3.7312 2.4353 2.1426 0.9368 1.1328 1.1328 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3066.93367321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90667293 PAW double counting = 5929.14279542 -5867.69167428 entropy T*S EENTRO = 0.01594063 eigenvalues EBANDS = -568.32141879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28730733 eV energy without entropy = -91.30324797 energy(sigma->0) = -91.29262088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.3149888E-02 (-0.9367083E-04) number of electron 49.9999979 magnetization augmentation part 2.0597440 magnetization Broyden mixing: rms(total) = 0.48746E-02 rms(broyden)= 0.48724E-02 rms(prec ) = 0.75076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8541 5.1270 2.4959 2.4269 1.1263 1.1263 0.8952 1.2603 1.1457 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.27683919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90471635 PAW double counting = 5932.70472642 -5871.25477458 entropy T*S EENTRO = 0.01629013 eigenvalues EBANDS = -567.97862631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29045722 eV energy without entropy = -91.30674735 energy(sigma->0) = -91.29588726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1579803E-02 (-0.4178176E-04) number of electron 49.9999979 magnetization augmentation part 2.0585839 magnetization Broyden mixing: rms(total) = 0.38920E-02 rms(broyden)= 0.38907E-02 rms(prec ) = 0.55223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8644 5.8191 2.7377 2.1830 1.9768 1.1360 1.1360 0.9478 0.9478 0.8801 0.8801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.70922531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91611099 PAW double counting = 5938.79647892 -5877.35032878 entropy T*S EENTRO = 0.01624648 eigenvalues EBANDS = -567.55536930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29203702 eV energy without entropy = -91.30828351 energy(sigma->0) = -91.29745252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8707038E-03 (-0.1739286E-04) number of electron 49.9999979 magnetization augmentation part 2.0585346 magnetization Broyden mixing: rms(total) = 0.15762E-02 rms(broyden)= 0.15748E-02 rms(prec ) = 0.26497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9971 6.8258 3.1504 2.5434 1.9563 1.1767 1.1767 1.2109 1.0126 0.9379 0.9887 0.9887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.67169495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90894232 PAW double counting = 5936.22557574 -5874.77855811 entropy T*S EENTRO = 0.01615018 eigenvalues EBANDS = -567.58737288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29290773 eV energy without entropy = -91.30905791 energy(sigma->0) = -91.29829112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8980390E-03 (-0.1776124E-04) number of electron 49.9999979 magnetization augmentation part 2.0589132 magnetization Broyden mixing: rms(total) = 0.17854E-02 rms(broyden)= 0.17844E-02 rms(prec ) = 0.23206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9903 7.0827 3.4552 2.5596 2.1400 1.5645 0.9795 0.9795 1.1480 1.1480 0.9547 0.9547 0.9172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.61502109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90527554 PAW double counting = 5935.16956608 -5873.72121250 entropy T*S EENTRO = 0.01606860 eigenvalues EBANDS = -567.64253237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29380577 eV energy without entropy = -91.30987437 energy(sigma->0) = -91.29916197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2116544E-03 (-0.2549271E-05) number of electron 49.9999979 magnetization augmentation part 2.0588051 magnetization Broyden mixing: rms(total) = 0.89284E-03 rms(broyden)= 0.89275E-03 rms(prec ) = 0.11401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0270 7.2897 3.8601 2.6099 2.4290 1.7335 1.0634 1.0634 1.1370 1.1370 1.0989 1.0989 0.9444 0.8864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.60462114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90422108 PAW double counting = 5934.20492704 -5872.75644630 entropy T*S EENTRO = 0.01612218 eigenvalues EBANDS = -567.65227025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29401742 eV energy without entropy = -91.31013960 energy(sigma->0) = -91.29939148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.1312609E-03 (-0.3274588E-05) number of electron 49.9999979 magnetization augmentation part 2.0587305 magnetization Broyden mixing: rms(total) = 0.39708E-03 rms(broyden)= 0.39601E-03 rms(prec ) = 0.51921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0128 7.5481 4.3107 2.5608 2.5608 1.9020 1.0608 1.0608 1.1455 1.1455 1.2107 0.9607 0.9607 0.8632 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.58352126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90341795 PAW double counting = 5934.09338286 -5872.64470160 entropy T*S EENTRO = 0.01614892 eigenvalues EBANDS = -567.67292552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29414868 eV energy without entropy = -91.31029760 energy(sigma->0) = -91.29953166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2869814E-04 (-0.2581091E-06) number of electron 49.9999979 magnetization augmentation part 2.0587184 magnetization Broyden mixing: rms(total) = 0.31636E-03 rms(broyden)= 0.31632E-03 rms(prec ) = 0.41195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9881 7.6963 4.5352 2.6963 2.5390 1.9469 1.0744 1.0744 1.1540 1.1540 1.1175 0.9937 0.9937 0.8915 0.9773 0.9773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.58301749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90369711 PAW double counting = 5934.42090225 -5872.97231254 entropy T*S EENTRO = 0.01614013 eigenvalues EBANDS = -567.67363682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29417738 eV energy without entropy = -91.31031751 energy(sigma->0) = -91.29955742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.1529264E-04 (-0.1573841E-06) number of electron 49.9999979 magnetization augmentation part 2.0587038 magnetization Broyden mixing: rms(total) = 0.15817E-03 rms(broyden)= 0.15805E-03 rms(prec ) = 0.21122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0407 7.8620 4.8114 2.7435 2.7435 2.0103 2.0103 1.0832 1.0832 1.1496 1.1496 1.1194 1.1194 0.9237 0.9237 0.9593 0.9593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.58621712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90395351 PAW double counting = 5934.41524611 -5872.96673109 entropy T*S EENTRO = 0.01613265 eigenvalues EBANDS = -567.67062672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29419267 eV energy without entropy = -91.31032532 energy(sigma->0) = -91.29957022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1243844E-04 (-0.1976828E-06) number of electron 49.9999979 magnetization augmentation part 2.0587206 magnetization Broyden mixing: rms(total) = 0.92344E-04 rms(broyden)= 0.92182E-04 rms(prec ) = 0.12013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0109 7.9709 4.8848 2.9275 2.6066 2.3813 1.7961 1.1150 1.1150 1.0704 1.0704 1.1401 1.1401 1.0776 1.0776 1.0184 0.9281 0.8662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.58660562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90396926 PAW double counting = 5934.39143062 -5872.94301587 entropy T*S EENTRO = 0.01612467 eigenvalues EBANDS = -567.67015814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29420511 eV energy without entropy = -91.31032978 energy(sigma->0) = -91.29958000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.7949425E-06 (-0.3131614E-07) number of electron 49.9999979 magnetization augmentation part 2.0587206 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.95889878 -Hartree energ DENC = -3067.58794311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90405912 PAW double counting = 5934.48831697 -5873.03992425 entropy T*S EENTRO = 0.01612495 eigenvalues EBANDS = -567.66888956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29420591 eV energy without entropy = -91.31033086 energy(sigma->0) = -91.29958089 -------------------------------------------------------------------------------------------------------- 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 -79.7493 2 -79.7416 3 -79.6997 4 -79.7290 5 -93.1199 6 -93.1501 7 -93.1320 8 -93.1508 9 -39.6928 10 -39.6574 11 -39.6743 12 -39.6640 13 -39.7044 14 -39.6768 15 -40.5548 16 -39.7432 17 -39.7045 18 -40.5408 E-fermi : -5.7275 XC(G=0): -2.5778 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3610 2.00000 2 -23.8315 2.00000 3 -23.8071 2.00000 4 -23.2710 2.00000 5 -14.2746 2.00000 6 -13.0821 2.00000 7 -13.0316 2.00000 8 -11.0702 2.00000 9 -10.3553 2.00000 10 -9.6406 2.00000 11 -9.3495 2.00000 12 -9.3414 2.00000 13 -9.1941 2.00000 14 -9.0276 2.00000 15 -8.7376 2.00000 16 -8.6650 2.00000 17 -8.1370 2.00000 18 -7.6369 2.00000 19 -7.5512 2.00000 20 -7.2404 2.00000 21 -7.0510 2.00000 22 -6.8854 2.00000 23 -6.2549 2.00123 24 -6.1387 2.01329 25 -5.8851 1.97386 26 0.1806 0.00000 27 0.3617 0.00000 28 0.5327 0.00000 29 0.6043 0.00000 30 0.7640 0.00000 31 1.1763 0.00000 32 1.3903 0.00000 33 1.5118 0.00000 34 1.5630 0.00000 35 1.7861 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3614 2.00000 2 -23.8320 2.00000 3 -23.8074 2.00000 4 -23.2716 2.00000 5 -14.2748 2.00000 6 -13.0825 2.00000 7 -13.0321 2.00000 8 -11.0707 2.00000 9 -10.3539 2.00000 10 -9.6420 2.00000 11 -9.3493 2.00000 12 -9.3422 2.00000 13 -9.1964 2.00000 14 -9.0278 2.00000 15 -8.7367 2.00000 16 -8.6661 2.00000 17 -8.1371 2.00000 18 -7.6383 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0.234E+01 0.906E+01 0.583E+01 -.305E-04 0.442E-03 -.214E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.75585 2.25257 4.97569 -0.118182 -0.094053 0.105973 5.93735 4.58140 4.26601 0.002384 0.041213 -0.018277 3.10631 3.49824 6.73239 -0.036804 -0.014452 -0.037783 3.51168 5.53541 5.00735 0.045310 0.009451 -0.031378 3.35400 2.14680 5.82564 0.018544 0.063152 0.003098 6.15576 2.97936 4.53927 0.051830 -0.001381 -0.027531 2.91199 5.11045 6.48091 -0.071420 0.144544 0.124048 4.96709 5.90065 4.32017 -0.128021 -0.008644 0.040346 3.42756 1.00309 6.75715 0.052218 -0.024236 0.103355 2.23859 1.99095 4.85574 -0.011269 -0.030387 -0.067424 6.59693 2.33008 3.28240 0.070202 -0.002801 -0.059886 7.16791 2.85420 5.62323 -0.010367 -0.060724 0.018880 1.47172 5.48227 6.47630 0.010784 -0.075874 0.021460 3.66049 5.79697 7.57075 -0.007418 0.054238 -0.026646 3.40537 9.25719 5.03394 -0.022807 -0.122443 -0.006639 4.69880 6.35245 2.93462 0.007235 0.046892 -0.042607 5.61192 6.94057 5.16031 0.130781 0.055009 -0.024888 3.12155 8.71253 5.46872 0.017001 0.020496 -0.074100 ----------------------------------------------------------------------------------- total drift: -0.029465 0.003080 0.023241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2942059059 eV energy without entropy= -91.3103308586 energy(sigma->0) = -91.29958089 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.982 0.004 4.219 2 1.234 2.980 0.005 4.220 3 1.239 2.968 0.006 4.213 4 1.239 2.965 0.006 4.210 5 0.674 0.959 0.307 1.940 6 0.672 0.958 0.312 1.942 7 0.675 0.961 0.305 1.940 8 0.674 0.959 0.306 1.939 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.768 User time (sec): 159.904 System time (sec): 0.864 Elapsed time (sec): 160.998 Maximum memory used (kb): 884744. Average memory used (kb): N/A Minor page faults: 180316 Major page faults: 0 Voluntary context switches: 3633