vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:46:53 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 0.472 0.214 0.495- 6 1.64 5 1.64 2 0.570 0.450 0.408- 8 1.64 6 1.65 3 0.323 0.350 0.674- 5 1.64 7 1.65 4 0.375 0.580 0.541- 8 1.64 7 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.607 0.295 0.446- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.301 0.514 0.672- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.334 0.098 0.673- 5 1.48 10 0.219 0.210 0.486- 5 1.49 11 0.659 0.228 0.324- 6 1.49 12 0.707 0.293 0.557- 6 1.49 13 0.156 0.545 0.660- 7 1.49 14 0.359 0.567 0.797- 7 1.49 15 0.314 0.917 0.435- 18 0.75 16 0.476 0.672 0.329- 8 1.48 17 0.615 0.668 0.534- 8 1.49 18 0.278 0.859 0.465- 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) 0.472468490 0.213512600 0.494610130 0.570498340 0.450380990 0.407786560 0.322739630 0.350494250 0.673828870 0.374793530 0.580437240 0.541331590 0.333177110 0.214761460 0.581789630 0.606678810 0.294560090 0.446282660 0.300534670 0.513549450 0.671795680 0.512095220 0.597018840 0.452563730 0.334212560 0.098075470 0.673413380 0.219033760 0.210016310 0.486284640 0.658803560 0.228364540 0.323892130 0.706642340 0.293350940 0.557002410 0.155678910 0.544642480 0.659906140 0.359381080 0.567010170 0.797479680 0.314125090 0.917398620 0.435277320 0.476498260 0.671801430 0.329346270 0.615195430 0.667805460 0.533629700 0.277529360 0.859337580 0.464837140 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) 0.47246849 0.21351260 0.49461013 0.57049834 0.45038099 0.40778656 0.32273963 0.35049425 0.67382887 0.37479353 0.58043724 0.54133159 0.33317711 0.21476146 0.58178963 0.60667881 0.29456009 0.44628266 0.30053467 0.51354945 0.67179568 0.51209522 0.59701884 0.45256373 0.33421256 0.09807547 0.67341338 0.21903376 0.21001631 0.48628464 0.65880356 0.22836454 0.32389213 0.70664234 0.29335094 0.55700241 0.15567891 0.54464248 0.65990614 0.35938108 0.56701017 0.79747968 0.31412509 0.91739862 0.43527732 0.47649826 0.67180143 0.32934627 0.61519543 0.66780546 0.53362970 0.27752936 0.85933758 0.46483714 position of ions in cartesian coordinates (Angst): 4.72468490 2.13512600 4.94610130 5.70498340 4.50380990 4.07786560 3.22739630 3.50494250 6.73828870 3.74793530 5.80437240 5.41331590 3.33177110 2.14761460 5.81789630 6.06678810 2.94560090 4.46282660 3.00534670 5.13549450 6.71795680 5.12095220 5.97018840 4.52563730 3.34212560 0.98075470 6.73413380 2.19033760 2.10016310 4.86284640 6.58803560 2.28364540 3.23892130 7.06642340 2.93350940 5.57002410 1.55678910 5.44642480 6.59906140 3.59381080 5.67010170 7.97479680 3.14125090 9.17398620 4.35277320 4.76498260 6.71801430 3.29346270 6.15195430 6.67805460 5.33629700 2.77529360 8.59337580 4.64837140 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1350 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) : 0.3741687E+03 (-0.1428202E+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 = 1068.75156642 -Hartree energ DENC = -2859.93580476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05456372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02025631 eigenvalues EBANDS = -267.44671345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.16868622 eV energy without entropy = 374.14842991 energy(sigma->0) = 374.16193412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708669E+03 (-0.3581980E+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 = 1068.75156642 -Hartree energ DENC = -2859.93580476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05456372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145370 eigenvalues EBANDS = -638.29477522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30182184 eV energy without entropy = 3.30036814 energy(sigma->0) = 3.30133727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001663E+03 (-0.9984158E+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 = 1068.75156642 -Hartree energ DENC = -2859.93580476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05456372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01427231 eigenvalues EBANDS = -738.47393528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.86451961 eV energy without entropy = -96.87879192 energy(sigma->0) = -96.86927705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4434135E+01 (-0.4423799E+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 = 1068.75156642 -Hartree energ DENC = -2859.93580476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05456372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01752082 eigenvalues EBANDS = -742.91131924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29865506 eV energy without entropy = -101.31617588 energy(sigma->0) = -101.30449534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8596570E-01 (-0.8592922E-01) number of electron 50.0000016 magnetization augmentation part 2.7043292 magnetization Broyden mixing: rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01 rms(prec ) = 0.27773E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -2859.93580476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05456372 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01717398 eigenvalues EBANDS = -742.99693810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.38462076 eV energy without entropy = -101.40179474 energy(sigma->0) = -101.39034542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8698994E+01 (-0.3105493E+01) number of electron 50.0000010 magnetization augmentation part 2.1350318 magnetization Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01 rms(prec ) = 0.13243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -2962.16148909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90771527 PAW double counting = 3158.95702689 -3097.35528151 entropy T*S EENTRO = 0.01765545 eigenvalues EBANDS = -637.43797161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68562698 eV energy without entropy = -92.70328243 energy(sigma->0) = -92.69151213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8727753E+00 (-0.1725176E+00) number of electron 50.0000010 magnetization augmentation part 2.0491058 magnetization Broyden mixing: rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00 rms(prec ) = 0.58327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1133 1.4391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -2988.59331422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09657609 PAW double counting = 4878.72674674 -4817.25189102 entropy T*S EENTRO = 0.01541867 eigenvalues EBANDS = -612.19310554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81285167 eV energy without entropy = -91.82827035 energy(sigma->0) = -91.81799123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763059E+00 (-0.5426146E-01) number of electron 50.0000011 magnetization augmentation part 2.0675455 magnetization Broyden mixing: rms(total) = 0.16287E+00 rms(broyden)= 0.16286E+00 rms(prec ) = 0.22169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1947 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3004.22306476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40414844 PAW double counting = 5649.34908522 -5587.88755473 entropy T*S EENTRO = 0.01403629 eigenvalues EBANDS = -597.47991386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43654579 eV energy without entropy = -91.45058208 energy(sigma->0) = -91.44122455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8119916E-01 (-0.1325184E-01) number of electron 50.0000012 magnetization augmentation part 2.0699513 magnetization Broyden mixing: rms(total) = 0.42286E-01 rms(broyden)= 0.42265E-01 rms(prec ) = 0.84985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5793 2.4350 1.0971 1.0971 1.6879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3019.93830741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40918493 PAW double counting = 5950.97977704 -5889.57094392 entropy T*S EENTRO = 0.01400514 eigenvalues EBANDS = -582.63578002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35534663 eV energy without entropy = -91.36935177 energy(sigma->0) = -91.36001501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8174643E-02 (-0.4493191E-02) number of electron 50.0000011 magnetization augmentation part 2.0591915 magnetization Broyden mixing: rms(total) = 0.30242E-01 rms(broyden)= 0.30229E-01 rms(prec ) = 0.52924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6467 2.4817 2.4817 0.9481 1.1609 1.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3029.81584805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79739502 PAW double counting = 5962.71274924 -5901.31930614 entropy T*S EENTRO = 0.01435323 eigenvalues EBANDS = -573.12323290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34717199 eV energy without entropy = -91.36152522 energy(sigma->0) = -91.35195640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4545760E-02 (-0.1288538E-02) number of electron 50.0000012 magnetization augmentation part 2.0665348 magnetization Broyden mixing: rms(total) = 0.13922E-01 rms(broyden)= 0.13914E-01 rms(prec ) = 0.29430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6646 2.8122 1.9587 1.9587 0.9453 1.1564 1.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3030.96277481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70360459 PAW double counting = 5884.01011727 -5822.56957172 entropy T*S EENTRO = 0.01428682 eigenvalues EBANDS = -571.93409750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35171775 eV energy without entropy = -91.36600456 energy(sigma->0) = -91.35648002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3098969E-02 (-0.2869065E-03) number of electron 50.0000012 magnetization augmentation part 2.0670081 magnetization Broyden mixing: rms(total) = 0.11190E-01 rms(broyden)= 0.11189E-01 rms(prec ) = 0.19211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7823 3.6113 2.5265 2.0648 1.1532 1.1532 0.9644 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3033.97251864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80281787 PAW double counting = 5900.73446210 -5839.29093364 entropy T*S EENTRO = 0.01426603 eigenvalues EBANDS = -569.02962805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35481671 eV energy without entropy = -91.36908275 energy(sigma->0) = -91.35957206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.3562781E-02 (-0.1748206E-03) number of electron 50.0000012 magnetization augmentation part 2.0641431 magnetization Broyden mixing: rms(total) = 0.41960E-02 rms(broyden)= 0.41919E-02 rms(prec ) = 0.85776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8744 4.4736 2.5576 2.1820 1.4913 0.9576 1.0209 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3035.65437948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82359974 PAW double counting = 5902.93203493 -5841.49081523 entropy T*S EENTRO = 0.01432168 eigenvalues EBANDS = -567.36985874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35837950 eV energy without entropy = -91.37270117 energy(sigma->0) = -91.36315339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3333227E-02 (-0.5553075E-04) number of electron 50.0000012 magnetization augmentation part 2.0642775 magnetization Broyden mixing: rms(total) = 0.29597E-02 rms(broyden)= 0.29580E-02 rms(prec ) = 0.50560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 5.5924 2.6904 2.3061 1.6361 0.9261 1.0728 1.0728 1.0763 1.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.14720420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82295241 PAW double counting = 5906.50403756 -5845.06275110 entropy T*S EENTRO = 0.01434201 eigenvalues EBANDS = -566.87980702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36171272 eV energy without entropy = -91.37605473 energy(sigma->0) = -91.36649339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1391335E-02 (-0.1303580E-04) number of electron 50.0000012 magnetization augmentation part 2.0638256 magnetization Broyden mixing: rms(total) = 0.29836E-02 rms(broyden)= 0.29833E-02 rms(prec ) = 0.42810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9743 6.1014 2.7400 2.1361 2.0695 0.9520 0.9520 1.2370 1.2370 1.1590 1.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.33714561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82722424 PAW double counting = 5907.72585518 -5846.28627245 entropy T*S EENTRO = 0.01433734 eigenvalues EBANDS = -566.69382038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36310406 eV energy without entropy = -91.37744140 energy(sigma->0) = -91.36788317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1293669E-02 (-0.3018384E-04) number of electron 50.0000012 magnetization augmentation part 2.0648467 magnetization Broyden mixing: rms(total) = 0.19036E-02 rms(broyden)= 0.19014E-02 rms(prec ) = 0.26453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0012 6.8411 3.2103 2.5329 2.0106 1.1580 1.1580 1.1654 0.9403 0.9403 1.0279 1.0279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.19125137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81402612 PAW double counting = 5901.08632484 -5839.64396303 entropy T*S EENTRO = 0.01431470 eigenvalues EBANDS = -566.83056660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36439773 eV energy without entropy = -91.37871243 energy(sigma->0) = -91.36916929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2554162E-03 (-0.3904249E-05) number of electron 50.0000012 magnetization augmentation part 2.0648031 magnetization Broyden mixing: rms(total) = 0.12756E-02 rms(broyden)= 0.12754E-02 rms(prec ) = 0.16925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0070 7.1060 3.4601 2.5792 2.1228 1.5935 1.1204 1.1204 1.1408 1.1408 0.9403 0.9403 0.8197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.22035818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81524298 PAW double counting = 5902.75141490 -5841.30973350 entropy T*S EENTRO = 0.01432398 eigenvalues EBANDS = -566.80226095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36465314 eV energy without entropy = -91.37897712 energy(sigma->0) = -91.36942780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2445254E-03 (-0.5502925E-05) number of electron 50.0000012 magnetization augmentation part 2.0646817 magnetization Broyden mixing: rms(total) = 0.10062E-02 rms(broyden)= 0.10053E-02 rms(prec ) = 0.12832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0230 7.2673 4.0501 2.5162 2.5162 1.8283 1.1439 1.1439 1.0623 1.0623 0.9073 0.9073 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.19451189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81429455 PAW double counting = 5902.72208022 -5841.28033734 entropy T*S EENTRO = 0.01433134 eigenvalues EBANDS = -566.82747216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36489767 eV energy without entropy = -91.37922901 energy(sigma->0) = -91.36967478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9132598E-04 (-0.8470172E-06) number of electron 50.0000012 magnetization augmentation part 2.0646023 magnetization Broyden mixing: rms(total) = 0.52426E-03 rms(broyden)= 0.52420E-03 rms(prec ) = 0.68251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0468 7.6525 4.3981 2.7294 2.3874 1.9385 1.0515 1.0515 1.1702 1.1702 1.1622 1.1622 0.9383 0.9216 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.18347504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81408305 PAW double counting = 5902.99078008 -5841.54919261 entropy T*S EENTRO = 0.01432915 eigenvalues EBANDS = -566.83823125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36498899 eV energy without entropy = -91.37931814 energy(sigma->0) = -91.36976538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3396766E-04 (-0.1500653E-05) number of electron 50.0000012 magnetization augmentation part 2.0644876 magnetization Broyden mixing: rms(total) = 0.33101E-03 rms(broyden)= 0.33029E-03 rms(prec ) = 0.43594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9936 7.7051 4.5482 2.7086 2.4989 1.8656 0.9968 0.9968 1.1824 1.1824 1.2314 1.1421 1.1421 0.9367 0.9367 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.19962725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81521198 PAW double counting = 5903.41894523 -5841.97759690 entropy T*S EENTRO = 0.01432617 eigenvalues EBANDS = -566.82299981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36502296 eV energy without entropy = -91.37934913 energy(sigma->0) = -91.36979835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1334276E-04 (-0.2394259E-06) number of electron 50.0000012 magnetization augmentation part 2.0644957 magnetization Broyden mixing: rms(total) = 0.24489E-03 rms(broyden)= 0.24486E-03 rms(prec ) = 0.31532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0261 7.8807 4.8108 2.7467 2.6578 2.0177 1.6516 1.0350 1.0350 1.2753 1.2753 1.1438 1.1438 0.9458 0.9458 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.19373482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81480839 PAW double counting = 5903.32399573 -5841.88259157 entropy T*S EENTRO = 0.01432710 eigenvalues EBANDS = -566.82855875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36503630 eV energy without entropy = -91.37936340 energy(sigma->0) = -91.36981200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.6820048E-05 (-0.1803463E-06) number of electron 50.0000012 magnetization augmentation part 2.0644957 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.75156642 -Hartree energ DENC = -3036.19364548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81483775 PAW double counting = 5903.37585195 -5841.93444722 entropy T*S EENTRO = 0.01432801 eigenvalues EBANDS = -566.82868575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36504312 eV energy without entropy = -91.37937114 energy(sigma->0) = -91.36981913 -------------------------------------------------------------------------------------------------------- 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 -79.6958 2 -79.7075 3 -79.7325 4 -79.7444 5 -93.1366 6 -93.1477 7 -93.1748 8 -93.1421 9 -39.6762 10 -39.6557 11 -39.6804 12 -39.6401 13 -39.7139 14 -39.7105 15 -40.4393 16 -39.6671 17 -39.6605 18 -40.4405 E-fermi : -5.7112 XC(G=0): -2.6028 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3232 2.00000 2 -23.7989 2.00000 3 -23.7927 2.00000 4 -23.2449 2.00000 5 -14.3151 2.00000 6 -13.0878 2.00000 7 -13.0596 2.00000 8 -11.0841 2.00000 9 -10.2702 2.00000 10 -9.6421 2.00000 11 -9.3516 2.00000 12 -9.1977 2.00000 13 -9.1355 2.00000 14 -9.0732 2.00000 15 -8.7955 2.00000 16 -8.5322 2.00000 17 -8.1505 2.00000 18 -7.6599 2.00000 19 -7.5935 2.00000 20 -7.1867 2.00000 21 -6.9990 2.00000 22 -6.8540 2.00000 23 -6.2050 2.00266 24 -6.1734 2.00517 25 -5.8737 1.98631 26 0.1650 0.00000 27 0.3949 0.00000 28 0.5282 0.00000 29 0.5750 0.00000 30 0.7481 0.00000 31 1.2970 0.00000 32 1.4123 0.00000 33 1.4923 0.00000 34 1.5902 0.00000 35 1.7787 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3237 2.00000 2 -23.7993 2.00000 3 -23.7931 2.00000 4 -23.2455 2.00000 5 -14.3153 2.00000 6 -13.0883 2.00000 7 -13.0598 2.00000 8 -11.0847 2.00000 9 -10.2685 2.00000 10 -9.6444 2.00000 11 -9.3512 2.00000 12 -9.1990 2.00000 13 -9.1360 2.00000 14 -9.0736 2.00000 15 -8.7957 2.00000 16 -8.5326 2.00000 17 -8.1513 2.00000 18 -7.6603 2.00000 19 -7.5947 2.00000 20 -7.1880 2.00000 21 -6.9996 2.00000 22 -6.8550 2.00000 23 -6.2019 2.00285 24 -6.1742 2.00508 25 -5.8807 2.00238 26 0.2969 0.00000 27 0.3432 0.00000 28 0.5541 0.00000 29 0.6884 0.00000 30 0.7354 0.00000 31 0.9564 0.00000 32 1.4059 0.00000 33 1.5726 0.00000 34 1.6780 0.00000 35 1.7022 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3650431240 eV energy without entropy= -91.3793711367 energy(sigma->0) = -91.36981913 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.235 2.976 0.005 4.216 3 1.236 2.973 0.005 4.214 4 1.236 2.975 0.005 4.216 5 0.673 0.956 0.307 1.936 6 0.671 0.954 0.306 1.932 7 0.673 0.956 0.305 1.934 8 0.672 0.956 0.307 1.936 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 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 154.406 User time (sec): 153.678 System time (sec): 0.728 Elapsed time (sec): 154.595 Maximum memory used (kb): 884188. Average memory used (kb): N/A Minor page faults: 150208 Major page faults: 0 Voluntary context switches: 2684