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 02:27:03 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 0.467 0.246 0.474- 5 1.64 6 1.64 2 0.554 0.476 0.363- 6 1.64 8 1.65 3 0.330 0.379 0.662- 5 1.64 7 1.64 4 0.268 0.644 0.624- 18 0.97 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.429- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.514 0.727- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.533 0.639 0.370- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.321 0.126 0.643- 5 1.49 10 0.213 0.260 0.468- 5 1.49 11 0.670 0.254 0.326- 6 1.48 12 0.683 0.359 0.549- 6 1.49 13 0.117 0.492 0.748- 7 1.48 14 0.336 0.542 0.853- 7 1.49 15 0.392 0.673 0.337- 8 1.49 16 0.625 0.705 0.274- 8 1.49 17 0.563 0.689 0.508- 8 1.50 18 0.351 0.693 0.614- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467065330 0.245655680 0.474434020 0.554073160 0.475859680 0.362696320 0.329758550 0.379223980 0.662452870 0.267625850 0.643698540 0.623994220 0.328077500 0.249977650 0.561453310 0.598728080 0.332903960 0.429366350 0.261590440 0.514396550 0.726611130 0.532649040 0.638823810 0.370070000 0.321242400 0.125932680 0.643016160 0.212770340 0.259714510 0.467759090 0.669968810 0.253529900 0.326172310 0.683458870 0.359271190 0.549163840 0.116598090 0.491826750 0.748425630 0.335602840 0.542028690 0.852789190 0.391748360 0.673324530 0.336610040 0.624873680 0.705117740 0.273822720 0.563036550 0.688591660 0.508377650 0.351218200 0.692640460 0.613843140 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) 0.46706533 0.24565568 0.47443402 0.55407316 0.47585968 0.36269632 0.32975855 0.37922398 0.66245287 0.26762585 0.64369854 0.62399422 0.32807750 0.24997765 0.56145331 0.59872808 0.33290396 0.42936635 0.26159044 0.51439655 0.72661113 0.53264904 0.63882381 0.37007000 0.32124240 0.12593268 0.64301616 0.21277034 0.25971451 0.46775909 0.66996881 0.25352990 0.32617231 0.68345887 0.35927119 0.54916384 0.11659809 0.49182675 0.74842563 0.33560284 0.54202869 0.85278919 0.39174836 0.67332453 0.33661004 0.62487368 0.70511774 0.27382272 0.56303655 0.68859166 0.50837765 0.35121820 0.69264046 0.61384314 position of ions in cartesian coordinates (Angst): 4.67065330 2.45655680 4.74434020 5.54073160 4.75859680 3.62696320 3.29758550 3.79223980 6.62452870 2.67625850 6.43698540 6.23994220 3.28077500 2.49977650 5.61453310 5.98728080 3.32903960 4.29366350 2.61590440 5.14396550 7.26611130 5.32649040 6.38823810 3.70070000 3.21242400 1.25932680 6.43016160 2.12770340 2.59714510 4.67759090 6.69968810 2.53529900 3.26172310 6.83458870 3.59271190 5.49163840 1.16598090 4.91826750 7.48425630 3.35602840 5.42028690 8.52789190 3.91748360 6.73324530 3.36610040 6.24873680 7.05117740 2.73822720 5.63036550 6.88591660 5.08377650 3.51218200 6.92640460 6.13843140 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 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) : 0.3662819E+03 (-0.1429867E+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 = 861.71455063 -Hartree energ DENC = -2656.11424076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87062255 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00406652 eigenvalues EBANDS = -271.90982317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.28186071 eV energy without entropy = 366.28592724 energy(sigma->0) = 366.28321622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3629432E+03 (-0.3497555E+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 = 861.71455063 -Hartree energ DENC = -2656.11424076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87062255 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00305087 eigenvalues EBANDS = -634.86016197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.33863931 eV energy without entropy = 3.33558844 energy(sigma->0) = 3.33762235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9904428E+02 (-0.9870039E+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 = 861.71455063 -Hartree energ DENC = -2656.11424076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87062255 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02081529 eigenvalues EBANDS = -733.92221106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70564537 eV energy without entropy = -95.72646066 energy(sigma->0) = -95.71258380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4510393E+01 (-0.4500513E+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 = 861.71455063 -Hartree energ DENC = -2656.11424076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87062255 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02752023 eigenvalues EBANDS = -738.43930905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21603842 eV energy without entropy = -100.24355865 energy(sigma->0) = -100.22521183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9011723E-01 (-0.9006838E-01) number of electron 49.9999926 magnetization augmentation part 2.6723241 magnetization Broyden mixing: rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2656.11424076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87062255 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02707012 eigenvalues EBANDS = -738.52897616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30615565 eV energy without entropy = -100.33322576 energy(sigma->0) = -100.31517902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8621309E+01 (-0.3109074E+01) number of electron 49.9999937 magnetization augmentation part 2.1087365 magnetization Broyden mixing: rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2759.04768872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63578682 PAW double counting = 3107.90854951 -3046.32387111 entropy T*S EENTRO = 0.01928280 eigenvalues EBANDS = -632.22660814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68484702 eV energy without entropy = -91.70412982 energy(sigma->0) = -91.69127462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8094186E+00 (-0.1824765E+00) number of electron 49.9999939 magnetization augmentation part 2.0226632 magnetization Broyden mixing: rms(total) = 0.48406E+00 rms(broyden)= 0.48399E+00 rms(prec ) = 0.58968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 1.1383 1.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2785.10535629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72020131 PAW double counting = 4732.77083713 -4671.29663423 entropy T*S EENTRO = 0.01761093 eigenvalues EBANDS = -607.33178906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87542839 eV energy without entropy = -90.89303932 energy(sigma->0) = -90.88129870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3790159E+00 (-0.5588447E-01) number of electron 49.9999938 magnetization augmentation part 2.0457399 magnetization Broyden mixing: rms(total) = 0.16691E+00 rms(broyden)= 0.16689E+00 rms(prec ) = 0.22664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2067 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2800.09291985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96464960 PAW double counting = 5454.25949897 -5392.78826440 entropy T*S EENTRO = 0.01694594 eigenvalues EBANDS = -593.20602461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49641253 eV energy without entropy = -90.51335847 energy(sigma->0) = -90.50206118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8319723E-01 (-0.1355749E-01) number of electron 49.9999938 magnetization augmentation part 2.0489084 magnetization Broyden mixing: rms(total) = 0.42595E-01 rms(broyden)= 0.42572E-01 rms(prec ) = 0.84160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 2.3718 1.1084 1.1084 1.4938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2816.01079561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99218013 PAW double counting = 5763.29362645 -5701.87864100 entropy T*S EENTRO = 0.01660818 eigenvalues EBANDS = -578.17589527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41321530 eV energy without entropy = -90.42982347 energy(sigma->0) = -90.41875136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5043417E-02 (-0.4501051E-02) number of electron 49.9999939 magnetization augmentation part 2.0380228 magnetization Broyden mixing: rms(total) = 0.31411E-01 rms(broyden)= 0.31397E-01 rms(prec ) = 0.53329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 2.2878 2.2878 0.9125 1.1189 1.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2824.64736305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35618622 PAW double counting = 5799.17119319 -5737.77029148 entropy T*S EENTRO = 0.01635020 eigenvalues EBANDS = -569.88394879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40817188 eV energy without entropy = -90.42452208 energy(sigma->0) = -90.41362195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3905251E-02 (-0.6462553E-03) number of electron 49.9999939 magnetization augmentation part 2.0402292 magnetization Broyden mixing: rms(total) = 0.13761E-01 rms(broyden)= 0.13759E-01 rms(prec ) = 0.31928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5506 2.6772 1.9550 1.0321 1.1695 1.2348 1.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2825.66475732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30923463 PAW double counting = 5747.47500460 -5686.04163745 entropy T*S EENTRO = 0.01618168 eigenvalues EBANDS = -568.85580510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41207713 eV energy without entropy = -90.42825881 energy(sigma->0) = -90.41747102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3605356E-02 (-0.6923801E-03) number of electron 49.9999938 magnetization augmentation part 2.0447664 magnetization Broyden mixing: rms(total) = 0.12849E-01 rms(broyden)= 0.12838E-01 rms(prec ) = 0.22791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 2.6558 2.5666 0.9516 1.1250 1.1250 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2828.03122242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37763344 PAW double counting = 5744.74905081 -5683.30239952 entropy T*S EENTRO = 0.01597841 eigenvalues EBANDS = -566.57442503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41568249 eV energy without entropy = -90.43166090 energy(sigma->0) = -90.42100863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2626321E-02 (-0.1501231E-03) number of electron 49.9999938 magnetization augmentation part 2.0433984 magnetization Broyden mixing: rms(total) = 0.73529E-02 rms(broyden)= 0.73517E-02 rms(prec ) = 0.14360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6536 3.3513 2.5225 2.0587 0.9313 1.0913 1.0913 1.0915 1.0915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2828.92107009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36721664 PAW double counting = 5726.98806328 -5665.53975196 entropy T*S EENTRO = 0.01599159 eigenvalues EBANDS = -565.67846009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41830881 eV energy without entropy = -90.43430040 energy(sigma->0) = -90.42363934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2952271E-02 (-0.1326044E-03) number of electron 49.9999939 magnetization augmentation part 2.0420735 magnetization Broyden mixing: rms(total) = 0.57523E-02 rms(broyden)= 0.57490E-02 rms(prec ) = 0.91123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7189 4.4023 2.4904 2.3525 1.1424 1.1424 1.0641 0.9003 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.32927799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40100984 PAW double counting = 5736.38295515 -5674.93530220 entropy T*S EENTRO = 0.01592374 eigenvalues EBANDS = -564.30627144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42126108 eV energy without entropy = -90.43718482 energy(sigma->0) = -90.42656899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1998131E-02 (-0.3669945E-04) number of electron 49.9999939 magnetization augmentation part 2.0410039 magnetization Broyden mixing: rms(total) = 0.45431E-02 rms(broyden)= 0.45419E-02 rms(prec ) = 0.66693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7773 5.1553 2.6548 2.3693 1.4465 1.0764 1.0764 1.0728 1.0728 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.84702394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41474150 PAW double counting = 5741.00068356 -5679.55598084 entropy T*S EENTRO = 0.01586143 eigenvalues EBANDS = -563.80124274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42325921 eV energy without entropy = -90.43912064 energy(sigma->0) = -90.42854635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1387987E-02 (-0.7714616E-04) number of electron 49.9999938 magnetization augmentation part 2.0429262 magnetization Broyden mixing: rms(total) = 0.34912E-02 rms(broyden)= 0.34868E-02 rms(prec ) = 0.48496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8849 5.9968 3.0524 2.5992 1.8252 1.0246 1.0246 1.1445 1.1445 1.1061 0.9480 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.78594281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40067762 PAW double counting = 5735.65756113 -5674.20833555 entropy T*S EENTRO = 0.01583338 eigenvalues EBANDS = -563.85414280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42464720 eV energy without entropy = -90.44048058 energy(sigma->0) = -90.42992499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.7536011E-03 (-0.1478003E-04) number of electron 49.9999939 magnetization augmentation part 2.0429428 magnetization Broyden mixing: rms(total) = 0.22711E-02 rms(broyden)= 0.22708E-02 rms(prec ) = 0.28830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8751 6.5211 3.0956 2.4676 2.1715 1.0284 1.0284 1.1379 1.1379 0.9999 0.9999 0.8771 1.0358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.83989219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39969584 PAW double counting = 5737.45768052 -5676.00860123 entropy T*S EENTRO = 0.01585322 eigenvalues EBANDS = -563.79983878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42540080 eV energy without entropy = -90.44125402 energy(sigma->0) = -90.43068521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2133449E-03 (-0.6660748E-05) number of electron 49.9999939 magnetization augmentation part 2.0427792 magnetization Broyden mixing: rms(total) = 0.11178E-02 rms(broyden)= 0.11170E-02 rms(prec ) = 0.14839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9456 6.8563 3.4415 2.5168 2.5168 1.6996 1.0424 1.0424 1.1608 1.1608 1.0413 1.0413 0.8861 0.8861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.79532724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39686740 PAW double counting = 5737.32549540 -5675.87611648 entropy T*S EENTRO = 0.01584825 eigenvalues EBANDS = -563.84208330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42561414 eV energy without entropy = -90.44146239 energy(sigma->0) = -90.43089689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1890367E-03 (-0.4911967E-05) number of electron 49.9999939 magnetization augmentation part 2.0422660 magnetization Broyden mixing: rms(total) = 0.66916E-03 rms(broyden)= 0.66823E-03 rms(prec ) = 0.86486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9355 7.2599 4.0740 2.6531 2.2753 1.7136 1.0251 1.0251 1.1109 1.1109 1.0874 1.0874 0.9768 0.8492 0.8492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.82694185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39920240 PAW double counting = 5739.52759294 -5678.07896495 entropy T*S EENTRO = 0.01583980 eigenvalues EBANDS = -563.81223335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42580318 eV energy without entropy = -90.44164298 energy(sigma->0) = -90.43108312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1832837E-04 (-0.3450858E-06) number of electron 49.9999939 magnetization augmentation part 2.0422671 magnetization Broyden mixing: rms(total) = 0.64191E-03 rms(broyden)= 0.64184E-03 rms(prec ) = 0.79591E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9368 7.4590 4.1060 2.5899 2.1333 2.1333 1.0660 1.0660 1.1988 1.1988 1.1974 1.1974 1.0125 0.9124 0.9124 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.82446847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39907496 PAW double counting = 5739.40582937 -5677.95722147 entropy T*S EENTRO = 0.01584417 eigenvalues EBANDS = -563.81458190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42582151 eV energy without entropy = -90.44166568 energy(sigma->0) = -90.43110290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3910317E-04 (-0.6884911E-06) number of electron 49.9999939 magnetization augmentation part 2.0423310 magnetization Broyden mixing: rms(total) = 0.44266E-03 rms(broyden)= 0.44254E-03 rms(prec ) = 0.56544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9726 7.6837 4.6103 2.7447 2.7447 2.1670 1.5332 1.0307 1.0307 1.1038 1.1038 1.1071 1.1071 0.9252 0.9252 0.8755 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.81724137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39898066 PAW double counting = 5738.43641626 -5676.98786852 entropy T*S EENTRO = 0.01584813 eigenvalues EBANDS = -563.82169760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42586061 eV energy without entropy = -90.44170874 energy(sigma->0) = -90.43114332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1215019E-04 (-0.4050740E-06) number of electron 49.9999939 magnetization augmentation part 2.0423990 magnetization Broyden mixing: rms(total) = 0.21751E-03 rms(broyden)= 0.21734E-03 rms(prec ) = 0.27163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.7249 4.6994 2.7478 2.7478 2.0974 1.6796 1.0673 1.0673 1.0672 1.0672 1.1158 1.1158 0.9746 0.9746 0.8951 0.8951 0.7813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.80690754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39842044 PAW double counting = 5738.01612593 -5676.56745599 entropy T*S EENTRO = 0.01584305 eigenvalues EBANDS = -563.83160046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42587276 eV energy without entropy = -90.44171581 energy(sigma->0) = -90.43115378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1643040E-05 (-0.2085016E-06) number of electron 49.9999939 magnetization augmentation part 2.0423990 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.71455063 -Hartree energ DENC = -2830.80516481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39826718 PAW double counting = 5738.12215058 -5676.67342741 entropy T*S EENTRO = 0.01584024 eigenvalues EBANDS = -563.83324201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42587441 eV energy without entropy = -90.44171465 energy(sigma->0) = -90.43115449 -------------------------------------------------------------------------------------------------------- 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 -79.6702 2 -79.7359 3 -79.6717 4 -79.6224 5 -93.1074 6 -93.1159 7 -92.9669 8 -92.8704 9 -39.6528 10 -39.6399 11 -39.6627 12 -39.6350 13 -39.6060 14 -39.6021 15 -39.7798 16 -39.7924 17 -39.9051 18 -43.8846 E-fermi : -5.7929 XC(G=0): -2.6535 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2076 2.00000 2 -24.0105 2.00000 3 -23.6812 2.00000 4 -23.3458 2.00000 5 -14.1004 2.00000 6 -13.4481 2.00000 7 -12.6267 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0.188E+02 0.123E+02 0.262E+02 -.173E-02 0.103E-02 0.136E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67065 2.45656 4.74434 0.030176 0.001110 -0.031558 5.54073 4.75860 3.62696 -0.014845 0.037011 -0.039978 3.29759 3.79224 6.62453 0.019460 -0.006587 0.008396 2.67626 6.43699 6.23994 0.127206 0.095308 -0.012658 3.28077 2.49978 5.61453 -0.039745 0.014549 0.029963 5.98728 3.32904 4.29366 -0.022549 -0.008131 0.019311 2.61590 5.14397 7.26611 -0.037274 0.019350 0.023137 5.32649 6.38824 3.70070 0.046544 -0.021127 -0.007107 3.21242 1.25933 6.43016 0.011182 -0.022723 0.002209 2.12770 2.59715 4.67759 -0.010552 0.006053 -0.012341 6.69969 2.53530 3.26172 0.006842 0.007296 -0.001308 6.83459 3.59271 5.49164 0.010016 0.007602 -0.006748 1.16598 4.91827 7.48426 -0.033058 -0.024043 0.014930 3.35603 5.42029 8.52789 0.009699 0.011911 0.002671 3.91748 6.73325 3.36610 -0.010994 -0.028555 -0.015660 6.24874 7.05118 2.73823 0.029358 0.010799 -0.003551 5.63037 6.88592 5.08378 -0.023226 0.000750 0.002047 3.51218 6.92640 6.13843 -0.098241 -0.100573 0.028245 ----------------------------------------------------------------------------------- total drift: 0.009182 0.010756 0.002197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4258744062 eV energy without entropy= -90.4417146508 energy(sigma->0) = -90.43115449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.232 2.979 0.005 4.215 3 1.235 2.978 0.004 4.217 4 1.245 2.944 0.010 4.199 5 0.671 0.959 0.309 1.939 6 0.671 0.957 0.308 1.936 7 0.674 0.963 0.302 1.938 8 0.686 0.978 0.205 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.508 User time (sec): 160.200 System time (sec): 1.308 Elapsed time (sec): 161.847 Maximum memory used (kb): 888628. Average memory used (kb): N/A Minor page faults: 173853 Major page faults: 0 Voluntary context switches: 5198