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 03:34:38 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 0.475 0.230 0.483- 6 1.65 5 1.66 2 0.533 0.492 0.469- 6 1.66 8 1.66 3 0.307 0.363 0.655- 5 1.63 7 1.66 4 0.256 0.583 0.514- 18 0.98 7 1.66 5 0.331 0.227 0.567- 10 1.50 9 1.50 3 1.63 1 1.66 6 0.596 0.338 0.456- 11 1.50 12 1.51 1 1.65 2 1.66 7 0.264 0.522 0.669- 13 1.50 14 1.51 3 1.66 4 1.66 8 0.542 0.655 0.437- 17 1.47 15 1.52 16 1.53 2 1.66 9 0.334 0.112 0.663- 5 1.50 10 0.223 0.207 0.465- 5 1.50 11 0.650 0.309 0.320- 6 1.50 12 0.701 0.319 0.562- 6 1.51 13 0.128 0.530 0.733- 7 1.50 14 0.371 0.587 0.752- 7 1.51 15 0.444 0.753 0.498- 8 1.52 16 0.516 0.660 0.286- 8 1.53 17 0.669 0.705 0.489- 8 1.47 18 0.271 0.680 0.511- 4 0.98 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) 0.474503210 0.229782080 0.483260140 0.533410750 0.491878330 0.468689600 0.306503830 0.362679640 0.655334700 0.255517720 0.582509620 0.514306760 0.330802030 0.227192570 0.567213750 0.595857830 0.338348420 0.456223950 0.263528700 0.522208840 0.668568490 0.541884340 0.655069600 0.436850560 0.334439690 0.111519230 0.662995040 0.223234170 0.206928030 0.465143800 0.649812810 0.309186090 0.319692250 0.701327970 0.318678310 0.562295530 0.128390990 0.530484500 0.733339650 0.370737240 0.587422060 0.752323340 0.443933210 0.753281800 0.498109330 0.516048480 0.660435230 0.286169540 0.669337150 0.705338170 0.489297350 0.270815890 0.679575400 0.511244310 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) 0.47450321 0.22978208 0.48326014 0.53341075 0.49187833 0.46868960 0.30650383 0.36267964 0.65533470 0.25551772 0.58250962 0.51430676 0.33080203 0.22719257 0.56721375 0.59585783 0.33834842 0.45622395 0.26352870 0.52220884 0.66856849 0.54188434 0.65506960 0.43685056 0.33443969 0.11151923 0.66299504 0.22323417 0.20692803 0.46514380 0.64981281 0.30918609 0.31969225 0.70132797 0.31867831 0.56229553 0.12839099 0.53048450 0.73333965 0.37073724 0.58742206 0.75232334 0.44393321 0.75328180 0.49810933 0.51604848 0.66043523 0.28616954 0.66933715 0.70533817 0.48929735 0.27081589 0.67957540 0.51124431 position of ions in cartesian coordinates (Angst): 4.74503210 2.29782080 4.83260140 5.33410750 4.91878330 4.68689600 3.06503830 3.62679640 6.55334700 2.55517720 5.82509620 5.14306760 3.30802030 2.27192570 5.67213750 5.95857830 3.38348420 4.56223950 2.63528700 5.22208840 6.68568490 5.41884340 6.55069600 4.36850560 3.34439690 1.11519230 6.62995040 2.23234170 2.06928030 4.65143800 6.49812810 3.09186090 3.19692250 7.01327970 3.18678310 5.62295530 1.28390990 5.30484500 7.33339650 3.70737240 5.87422060 7.52323340 4.43933210 7.53281800 4.98109330 5.16048480 6.60435230 2.86169540 6.69337150 7.05338170 4.89297350 2.70815890 6.79575400 5.11244310 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4061 (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 : 640 total energy-change (2. order) : 0.3628961E+03 (-0.1432559E+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 = 1029.48875608 -Hartree energ DENC = -2828.46386214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88663932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00864408 eigenvalues EBANDS = -270.73163664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.89607052 eV energy without entropy = 362.90471460 energy(sigma->0) = 362.89895188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3622632E+03 (-0.3496583E+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 = 1029.48875608 -Hartree energ DENC = -2828.46386214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88663932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00915483 eigenvalues EBANDS = -633.01266105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.63284503 eV energy without entropy = 0.62369020 energy(sigma->0) = 0.62979342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9581737E+02 (-0.9547322E+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 = 1029.48875608 -Hartree energ DENC = -2828.46386214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88663932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01856302 eigenvalues EBANDS = -728.83943743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.18452317 eV energy without entropy = -95.20308618 energy(sigma->0) = -95.19071084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4292650E+01 (-0.4283073E+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 = 1029.48875608 -Hartree energ DENC = -2828.46386214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88663932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02911415 eigenvalues EBANDS = -733.14263829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.47717290 eV energy without entropy = -99.50628705 energy(sigma->0) = -99.48687761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8586961E-01 (-0.8583462E-01) number of electron 49.9999908 magnetization augmentation part 2.6556924 magnetization Broyden mixing: rms(total) = 0.21758E+01 rms(broyden)= 0.21746E+01 rms(prec ) = 0.26852E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2828.46386214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88663932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02847932 eigenvalues EBANDS = -733.22787307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.56304251 eV energy without entropy = -99.59152183 energy(sigma->0) = -99.57253561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8365406E+01 (-0.3025663E+01) number of electron 49.9999927 magnetization augmentation part 2.0937881 magnetization Broyden mixing: rms(total) = 0.11390E+01 rms(broyden)= 0.11386E+01 rms(prec ) = 0.12719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2929.55224674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.48092774 PAW double counting = 3044.39993093 -2982.74955976 entropy T*S EENTRO = 0.02709499 eigenvalues EBANDS = -628.92769123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19763680 eV energy without entropy = -91.22473179 energy(sigma->0) = -91.20666846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7642726E+00 (-0.1798250E+00) number of electron 49.9999929 magnetization augmentation part 2.0084153 magnetization Broyden mixing: rms(total) = 0.47624E+00 rms(broyden)= 0.47617E+00 rms(prec ) = 0.58381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 1.1493 1.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2954.74839949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.46159595 PAW double counting = 4566.08025845 -4504.51016124 entropy T*S EENTRO = 0.02557210 eigenvalues EBANDS = -604.86613727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43336423 eV energy without entropy = -90.45893633 energy(sigma->0) = -90.44188826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3719096E+00 (-0.5340577E-01) number of electron 49.9999927 magnetization augmentation part 2.0321700 magnetization Broyden mixing: rms(total) = 0.16744E+00 rms(broyden)= 0.16743E+00 rms(prec ) = 0.23173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 2.1974 1.0966 1.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2969.68946840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.64448715 PAW double counting = 5219.25513896 -5157.67780179 entropy T*S EENTRO = 0.02392092 eigenvalues EBANDS = -590.74163873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06145462 eV energy without entropy = -90.08537553 energy(sigma->0) = -90.06942826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9247889E-01 (-0.1284130E-01) number of electron 49.9999927 magnetization augmentation part 2.0342720 magnetization Broyden mixing: rms(total) = 0.42630E-01 rms(broyden)= 0.42610E-01 rms(prec ) = 0.88429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5293 2.4135 1.0953 1.0953 1.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2986.22038426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66496197 PAW double counting = 5505.30591499 -5443.78403719 entropy T*S EENTRO = 0.02371346 eigenvalues EBANDS = -575.08305196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96897573 eV energy without entropy = -89.99268918 energy(sigma->0) = -89.97688021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8535354E-02 (-0.5210270E-02) number of electron 49.9999928 magnetization augmentation part 2.0235878 magnetization Broyden mixing: rms(total) = 0.33446E-01 rms(broyden)= 0.33431E-01 rms(prec ) = 0.57030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 2.2581 2.2581 0.9284 1.1205 1.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2995.58770389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04142423 PAW double counting = 5536.53206912 -5475.02387757 entropy T*S EENTRO = 0.02370034 eigenvalues EBANDS = -566.06995988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96044037 eV energy without entropy = -89.98414071 energy(sigma->0) = -89.96834049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3813176E-02 (-0.8532821E-03) number of electron 49.9999928 magnetization augmentation part 2.0273576 magnetization Broyden mixing: rms(total) = 0.11596E-01 rms(broyden)= 0.11592E-01 rms(prec ) = 0.32528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 2.6413 2.1583 1.0443 1.0783 1.1885 1.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2996.29872486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95640989 PAW double counting = 5471.65964903 -5410.11326177 entropy T*S EENTRO = 0.02411014 eigenvalues EBANDS = -565.31634326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96425355 eV energy without entropy = -89.98836369 energy(sigma->0) = -89.97229026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.2595684E-02 (-0.6607705E-03) number of electron 49.9999928 magnetization augmentation part 2.0308276 magnetization Broyden mixing: rms(total) = 0.14725E-01 rms(broyden)= 0.14719E-01 rms(prec ) = 0.25524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 2.7049 2.7049 1.1497 1.1497 0.9930 1.0344 1.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -2999.10336173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03469094 PAW double counting = 5471.64253235 -5410.08368160 entropy T*S EENTRO = 0.02408989 eigenvalues EBANDS = -562.60502637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96684923 eV energy without entropy = -89.99093912 energy(sigma->0) = -89.97487920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2698430E-02 (-0.2473986E-03) number of electron 49.9999928 magnetization augmentation part 2.0277082 magnetization Broyden mixing: rms(total) = 0.81535E-02 rms(broyden)= 0.81498E-02 rms(prec ) = 0.15387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 3.7091 2.4927 2.1854 0.9452 1.0656 1.0656 1.0347 1.0347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3000.48992927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04736356 PAW double counting = 5462.29410270 -5400.73505498 entropy T*S EENTRO = 0.02386783 eigenvalues EBANDS = -561.23380477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96954766 eV energy without entropy = -89.99341549 energy(sigma->0) = -89.97750361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3268740E-02 (-0.1302578E-03) number of electron 49.9999928 magnetization augmentation part 2.0265498 magnetization Broyden mixing: rms(total) = 0.72733E-02 rms(broyden)= 0.72715E-02 rms(prec ) = 0.10602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7067 4.3002 2.4609 2.4609 1.1522 1.1522 1.0817 0.8922 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.06878640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08920774 PAW double counting = 5474.37737508 -5412.81749305 entropy T*S EENTRO = 0.02375820 eigenvalues EBANDS = -559.70078525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97281640 eV energy without entropy = -89.99657460 energy(sigma->0) = -89.98073580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2707222E-02 (-0.4347054E-04) number of electron 49.9999928 magnetization augmentation part 2.0263859 magnetization Broyden mixing: rms(total) = 0.42939E-02 rms(broyden)= 0.42931E-02 rms(prec ) = 0.63446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8656 5.7022 2.7134 2.3522 1.7417 1.0335 1.0335 1.0995 1.0995 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.51437291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09498043 PAW double counting = 5474.24739824 -5412.68931282 entropy T*S EENTRO = 0.02381337 eigenvalues EBANDS = -559.26193721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97552363 eV energy without entropy = -89.99933700 energy(sigma->0) = -89.98346142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1487860E-02 (-0.6886205E-04) number of electron 49.9999928 magnetization augmentation part 2.0283355 magnetization Broyden mixing: rms(total) = 0.38322E-02 rms(broyden)= 0.38285E-02 rms(prec ) = 0.51108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8731 6.0416 2.8973 2.6001 1.7348 1.0318 1.0318 1.1528 1.1528 1.0250 1.0250 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.35059535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07438283 PAW double counting = 5467.56979032 -5406.00764709 entropy T*S EENTRO = 0.02384656 eigenvalues EBANDS = -559.41069604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97701149 eV energy without entropy = -90.00085805 energy(sigma->0) = -89.98496034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.7346942E-03 (-0.1990984E-04) number of electron 49.9999928 magnetization augmentation part 2.0277644 magnetization Broyden mixing: rms(total) = 0.15223E-02 rms(broyden)= 0.15212E-02 rms(prec ) = 0.19698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9010 6.5358 3.0312 2.3414 2.3414 1.0635 1.0635 1.1607 1.1607 1.2511 1.0089 1.0089 0.8448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.46053020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07841093 PAW double counting = 5471.12479710 -5409.56431791 entropy T*S EENTRO = 0.02380444 eigenvalues EBANDS = -559.30381780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97774618 eV energy without entropy = -90.00155061 energy(sigma->0) = -89.98568099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3230493E-03 (-0.6710783E-05) number of electron 49.9999928 magnetization augmentation part 2.0277767 magnetization Broyden mixing: rms(total) = 0.90070E-03 rms(broyden)= 0.90008E-03 rms(prec ) = 0.12018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9711 7.2114 3.8184 2.5790 2.3001 1.6384 1.0340 1.0340 1.0553 1.0553 1.0444 1.0444 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.38891825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07418688 PAW double counting = 5471.01366555 -5409.45283779 entropy T*S EENTRO = 0.02379018 eigenvalues EBANDS = -559.37186306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97806923 eV energy without entropy = -90.00185941 energy(sigma->0) = -89.98599929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1266486E-03 (-0.8365841E-06) number of electron 49.9999928 magnetization augmentation part 2.0277071 magnetization Broyden mixing: rms(total) = 0.61662E-03 rms(broyden)= 0.61658E-03 rms(prec ) = 0.82225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9918 7.5826 4.0761 2.5914 2.3451 1.6278 1.0866 1.0866 1.2177 1.2177 1.1134 1.1134 1.0469 0.8901 0.8901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.40007843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07487489 PAW double counting = 5472.02282793 -5410.46220058 entropy T*S EENTRO = 0.02378996 eigenvalues EBANDS = -559.36131693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97819588 eV energy without entropy = -90.00198584 energy(sigma->0) = -89.98612587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7762069E-04 (-0.1486949E-05) number of electron 49.9999928 magnetization augmentation part 2.0276739 magnetization Broyden mixing: rms(total) = 0.20614E-03 rms(broyden)= 0.20541E-03 rms(prec ) = 0.30623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9724 7.6993 4.3141 2.5872 2.5872 1.7830 1.4371 1.0838 1.0838 1.1084 1.1084 1.0604 1.0604 0.9092 0.8819 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.38789385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07449084 PAW double counting = 5471.92251995 -5410.36180931 entropy T*S EENTRO = 0.02380412 eigenvalues EBANDS = -559.37329253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97827350 eV energy without entropy = -90.00207762 energy(sigma->0) = -89.98620820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2549739E-04 (-0.3749167E-06) number of electron 49.9999928 magnetization augmentation part 2.0276770 magnetization Broyden mixing: rms(total) = 0.27165E-03 rms(broyden)= 0.27159E-03 rms(prec ) = 0.34486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9858 7.8578 4.5263 2.7103 2.5288 1.8376 1.8376 1.2017 1.2017 1.0739 1.0739 1.1113 1.1113 0.9448 0.9448 0.9058 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.38405133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07442977 PAW double counting = 5471.91176467 -5410.35105032 entropy T*S EENTRO = 0.02380033 eigenvalues EBANDS = -559.37709939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97829900 eV energy without entropy = -90.00209932 energy(sigma->0) = -89.98623244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.7609884E-05 (-0.1432918E-06) number of electron 49.9999928 magnetization augmentation part 2.0276770 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.48875608 -Hartree energ DENC = -3002.38058164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07424123 PAW double counting = 5471.80896334 -5410.24819500 entropy T*S EENTRO = 0.02379554 eigenvalues EBANDS = -559.38043737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97830661 eV energy without entropy = -90.00210215 energy(sigma->0) = -89.98623845 -------------------------------------------------------------------------------------------------------- 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 -79.5635 2 -79.5958 3 -79.5924 4 -79.6041 5 -93.0971 6 -93.1822 7 -93.0566 8 -92.9732 9 -39.5604 10 -39.5705 11 -39.6972 12 -39.5625 13 -39.4874 14 -39.5771 15 -39.9463 16 -39.5484 17 -39.9086 18 -43.8181 E-fermi : -5.6459 XC(G=0): -2.6305 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1955 2.00000 2 -23.8746 2.00000 3 -23.5226 2.00000 4 -23.2054 2.00000 5 -13.9102 2.00000 6 -13.3327 2.00000 7 -12.4504 2.00000 8 -11.3277 2.00000 9 -10.6028 2.00000 10 -9.8184 2.00000 11 -9.5492 2.00000 12 -9.1721 2.00000 13 -8.8228 2.00000 14 -8.6517 2.00000 15 -8.4408 2.00000 16 -8.0917 2.00000 17 -7.7663 2.00000 18 -7.6088 2.00000 19 -7.2251 2.00000 20 -6.9495 2.00000 21 -6.7919 2.00000 22 -6.4298 2.00000 23 -6.1912 2.00079 24 -5.9503 2.05330 25 -5.7943 1.94743 26 -0.0952 0.00000 27 -0.0568 0.00000 28 0.3952 0.00000 29 0.5349 0.00000 30 0.9579 0.00000 31 1.2102 0.00000 32 1.3582 0.00000 33 1.4230 0.00000 34 1.5669 0.00000 35 1.6555 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1960 2.00000 2 -23.8751 2.00000 3 -23.5230 2.00000 4 -23.2059 2.00000 5 -13.9105 2.00000 6 -13.3330 2.00000 7 -12.4509 2.00000 8 -11.3281 2.00000 9 -10.6022 2.00000 10 -9.8189 2.00000 11 -9.5487 2.00000 12 -9.1751 2.00000 13 -8.8228 2.00000 14 -8.6525 2.00000 15 -8.4404 2.00000 16 -8.0911 2.00000 17 -7.7671 2.00000 18 -7.6094 2.00000 19 -7.2259 2.00000 20 -6.9506 2.00000 21 -6.7934 2.00000 22 -6.4323 2.00000 23 -6.1915 2.00079 24 -5.9479 2.05440 25 -5.7997 1.96348 26 -0.0879 0.00000 27 0.1359 0.00000 28 0.3971 0.00000 29 0.6331 0.00000 30 0.8041 0.00000 31 1.0230 0.00000 32 1.2659 0.00000 33 1.3028 0.00000 34 1.4701 0.00000 35 1.6152 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.9783066051 eV energy without entropy= -90.0021021483 energy(sigma->0) = -89.98623845 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.240 2.956 0.005 4.201 2 1.232 2.963 0.004 4.199 3 1.233 2.976 0.004 4.213 4 1.250 2.935 0.011 4.196 5 0.669 0.944 0.300 1.913 6 0.668 0.935 0.292 1.896 7 0.673 0.946 0.289 1.907 8 0.682 0.953 0.197 1.832 9 0.151 0.001 0.000 0.151 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.151 12 0.150 0.001 0.000 0.150 13 0.151 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.146 0.001 0.000 0.147 17 0.153 0.001 0.000 0.154 18 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 9.15 15.62 1.10 25.87 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.375 User time (sec): 158.611 System time (sec): 0.764 Elapsed time (sec): 159.582 Maximum memory used (kb): 889860. Average memory used (kb): N/A Minor page faults: 141392 Major page faults: 0 Voluntary context switches: 3403