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 08:52:21 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 0.457 0.267 0.489- 6 1.64 5 1.64 2 0.534 0.493 0.366- 6 1.64 8 1.65 3 0.311 0.356 0.699- 5 1.64 7 1.65 4 0.256 0.610 0.608- 18 0.97 7 1.66 5 0.326 0.241 0.584- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.350 0.428- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.243 0.503 0.733- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.563 0.655 0.357- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.346 0.110 0.653- 5 1.49 10 0.205 0.239 0.498- 5 1.49 11 0.642 0.268 0.318- 6 1.48 12 0.682 0.376 0.537- 6 1.49 13 0.096 0.485 0.750- 7 1.48 14 0.311 0.553 0.855- 7 1.49 15 0.438 0.722 0.311- 8 1.49 16 0.674 0.682 0.261- 8 1.49 17 0.602 0.708 0.491- 8 1.50 18 0.341 0.655 0.594- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.456940190 0.266517800 0.488839210 0.533569090 0.492964430 0.365520190 0.311057850 0.356260490 0.699131720 0.256104430 0.609765260 0.607763070 0.326353790 0.240653900 0.583947500 0.583868900 0.349683210 0.427818720 0.242574510 0.502556020 0.733243440 0.563066750 0.655018380 0.356543200 0.345737090 0.110459640 0.652796930 0.205189450 0.238739490 0.497748470 0.641827490 0.268085890 0.318231310 0.682188100 0.376150510 0.536846060 0.096463290 0.485393660 0.750357020 0.310958620 0.553405920 0.855235230 0.437537950 0.721547490 0.311436280 0.673817610 0.682353600 0.260647970 0.602214300 0.708125110 0.490894730 0.340616930 0.654837380 0.594056800 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) 0.45694019 0.26651780 0.48883921 0.53356909 0.49296443 0.36552019 0.31105785 0.35626049 0.69913172 0.25610443 0.60976526 0.60776307 0.32635379 0.24065390 0.58394750 0.58386890 0.34968321 0.42781872 0.24257451 0.50255602 0.73324344 0.56306675 0.65501838 0.35654320 0.34573709 0.11045964 0.65279693 0.20518945 0.23873949 0.49774847 0.64182749 0.26808589 0.31823131 0.68218810 0.37615051 0.53684606 0.09646329 0.48539366 0.75035702 0.31095862 0.55340592 0.85523523 0.43753795 0.72154749 0.31143628 0.67381761 0.68235360 0.26064797 0.60221430 0.70812511 0.49089473 0.34061693 0.65483738 0.59405680 position of ions in cartesian coordinates (Angst): 4.56940190 2.66517800 4.88839210 5.33569090 4.92964430 3.65520190 3.11057850 3.56260490 6.99131720 2.56104430 6.09765260 6.07763070 3.26353790 2.40653900 5.83947500 5.83868900 3.49683210 4.27818720 2.42574510 5.02556020 7.33243440 5.63066750 6.55018380 3.56543200 3.45737090 1.10459640 6.52796930 2.05189450 2.38739490 4.97748470 6.41827490 2.68085890 3.18231310 6.82188100 3.76150510 5.36846060 0.96463290 4.85393660 7.50357020 3.10958620 5.53405920 8.55235230 4.37537950 7.21547490 3.11436280 6.73817610 6.82353600 2.60647970 6.02214300 7.08125110 4.90894730 3.40616930 6.54837380 5.94056800 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4064 (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) : 0.3660946E+03 (-0.1429863E+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 = 832.92080334 -Hartree energ DENC = -2627.27128987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81800213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00651463 eigenvalues EBANDS = -272.09126271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.09455626 eV energy without entropy = 366.10107089 energy(sigma->0) = 366.09672780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3653745E+03 (-0.3546536E+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 = 832.92080334 -Hartree energ DENC = -2627.27128987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81800213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00165275 eigenvalues EBANDS = -637.47393881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.72004754 eV energy without entropy = 0.71839479 energy(sigma->0) = 0.71949662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.9632345E+02 (-0.9599195E+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 = 832.92080334 -Hartree energ DENC = -2627.27128987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81800213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02139579 eigenvalues EBANDS = -733.81712850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60339912 eV energy without entropy = -95.62479490 energy(sigma->0) = -95.61053105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4656341E+01 (-0.4646390E+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 = 832.92080334 -Hartree energ DENC = -2627.27128987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81800213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02740073 eigenvalues EBANDS = -738.47947405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25973972 eV energy without entropy = -100.28714045 energy(sigma->0) = -100.26887330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9287038E-01 (-0.9284033E-01) number of electron 49.9999970 magnetization augmentation part 2.6713751 magnetization Broyden mixing: rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01 rms(prec ) = 0.27350E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2627.27128987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81800213 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02708431 eigenvalues EBANDS = -738.57202802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35261011 eV energy without entropy = -100.37969442 energy(sigma->0) = -100.36163821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8672215E+01 (-0.3094804E+01) number of electron 49.9999975 magnetization augmentation part 2.1084951 magnetization Broyden mixing: rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01 rms(prec ) = 0.13056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2730.49164151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60644040 PAW double counting = 3106.10156711 -3044.51749409 entropy T*S EENTRO = 0.02375218 eigenvalues EBANDS = -631.95897330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68039466 eV energy without entropy = -91.70414684 energy(sigma->0) = -91.68831205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8246424E+00 (-0.1812923E+00) number of electron 49.9999975 magnetization augmentation part 2.0207879 magnetization Broyden mixing: rms(total) = 0.48478E+00 rms(broyden)= 0.48471E+00 rms(prec ) = 0.59074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1417 1.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2756.75894252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70978220 PAW double counting = 4739.21617521 -4677.74183510 entropy T*S EENTRO = 0.02106538 eigenvalues EBANDS = -606.85795193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85575221 eV energy without entropy = -90.87681760 energy(sigma->0) = -90.86277401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3804893E+00 (-0.5569056E-01) number of electron 49.9999975 magnetization augmentation part 2.0441154 magnetization Broyden mixing: rms(total) = 0.16908E+00 rms(broyden)= 0.16906E+00 rms(prec ) = 0.22896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.1990 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2771.56513569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94655869 PAW double counting = 5450.34292193 -5388.86897626 entropy T*S EENTRO = 0.02015767 eigenvalues EBANDS = -592.90674378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47526291 eV energy without entropy = -90.49542058 energy(sigma->0) = -90.48198213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8402934E-01 (-0.1341736E-01) number of electron 49.9999975 magnetization augmentation part 2.0474658 magnetization Broyden mixing: rms(total) = 0.42683E-01 rms(broyden)= 0.42660E-01 rms(prec ) = 0.83770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.4108 1.1059 1.1059 1.5448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2787.46462151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98296086 PAW double counting = 5760.13100515 -5698.71257534 entropy T*S EENTRO = 0.01969669 eigenvalues EBANDS = -577.90365395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39123356 eV energy without entropy = -90.41093025 energy(sigma->0) = -90.39779913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4289387E-02 (-0.4867112E-02) number of electron 49.9999975 magnetization augmentation part 2.0366949 magnetization Broyden mixing: rms(total) = 0.32785E-01 rms(broyden)= 0.32771E-01 rms(prec ) = 0.53994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 2.2554 2.2554 0.9177 1.1219 1.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2796.26061004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36309968 PAW double counting = 5801.22562911 -5739.82210960 entropy T*S EENTRO = 0.01927639 eigenvalues EBANDS = -569.46818425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38694418 eV energy without entropy = -90.40622057 energy(sigma->0) = -90.39336964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3761016E-02 (-0.7648252E-03) number of electron 49.9999975 magnetization augmentation part 2.0398038 magnetization Broyden mixing: rms(total) = 0.11910E-01 rms(broyden)= 0.11908E-01 rms(prec ) = 0.30785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 2.6469 2.0410 1.0450 1.1111 1.2087 1.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2796.65912642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28477672 PAW double counting = 5744.20004683 -5682.76215920 entropy T*S EENTRO = 0.01899203 eigenvalues EBANDS = -569.02918969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39070519 eV energy without entropy = -90.40969722 energy(sigma->0) = -90.39703587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3219340E-02 (-0.6974728E-03) number of electron 49.9999975 magnetization augmentation part 2.0438763 magnetization Broyden mixing: rms(total) = 0.13916E-01 rms(broyden)= 0.13907E-01 rms(prec ) = 0.23994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 2.6325 2.6325 0.9780 1.1437 1.1437 1.0281 1.0281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2799.05099707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35670789 PAW double counting = 5744.02276638 -5682.57268544 entropy T*S EENTRO = 0.01860488 eigenvalues EBANDS = -566.72427569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39392453 eV energy without entropy = -90.41252941 energy(sigma->0) = -90.40012616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2407055E-02 (-0.2065164E-03) number of electron 49.9999975 magnetization augmentation part 2.0414901 magnetization Broyden mixing: rms(total) = 0.79596E-02 rms(broyden)= 0.79571E-02 rms(prec ) = 0.14928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6231 3.2432 2.5226 1.9927 0.9356 1.0848 1.0848 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2800.07025982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35698925 PAW double counting = 5730.04389496 -5668.59293879 entropy T*S EENTRO = 0.01859485 eigenvalues EBANDS = -565.70856656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39633159 eV energy without entropy = -90.41492643 energy(sigma->0) = -90.40252987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3100558E-02 (-0.1363713E-03) number of electron 49.9999975 magnetization augmentation part 2.0401498 magnetization Broyden mixing: rms(total) = 0.71901E-02 rms(broyden)= 0.71876E-02 rms(prec ) = 0.10437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6912 4.2387 2.4248 2.4248 1.1578 1.1578 1.0771 0.8955 0.9223 0.9223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.53581577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39719591 PAW double counting = 5740.65769829 -5679.20670354 entropy T*S EENTRO = 0.01843989 eigenvalues EBANDS = -564.28620146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39943214 eV energy without entropy = -90.41787204 energy(sigma->0) = -90.40557878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1711512E-02 (-0.2869419E-04) number of electron 49.9999975 magnetization augmentation part 2.0394024 magnetization Broyden mixing: rms(total) = 0.57302E-02 rms(broyden)= 0.57295E-02 rms(prec ) = 0.80382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7636 5.0637 2.6214 2.4173 1.4232 1.0541 1.0541 1.0914 1.0914 0.9099 0.9099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2802.03039249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40903284 PAW double counting = 5742.60679502 -5681.15769483 entropy T*S EENTRO = 0.01834874 eigenvalues EBANDS = -563.80318748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40114366 eV energy without entropy = -90.41949240 energy(sigma->0) = -90.40725990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1417057E-02 (-0.1045746E-03) number of electron 49.9999975 magnetization augmentation part 2.0416845 magnetization Broyden mixing: rms(total) = 0.35897E-02 rms(broyden)= 0.35834E-02 rms(prec ) = 0.49853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8371 5.9883 2.8266 2.5257 1.8005 1.0219 1.0219 1.1219 1.1219 0.9465 0.9465 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.92202771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39128196 PAW double counting = 5735.71530718 -5674.26169306 entropy T*S EENTRO = 0.01831801 eigenvalues EBANDS = -563.89970163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40256071 eV energy without entropy = -90.42087872 energy(sigma->0) = -90.40866672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6244510E-03 (-0.1164530E-04) number of electron 49.9999975 magnetization augmentation part 2.0415998 magnetization Broyden mixing: rms(total) = 0.31513E-02 rms(broyden)= 0.31512E-02 rms(prec ) = 0.39497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 6.2517 2.9635 2.3844 2.1354 1.0488 1.0488 1.1691 1.1691 0.9682 0.9682 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.96658645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39023869 PAW double counting = 5737.11323313 -5675.66049798 entropy T*S EENTRO = 0.01834352 eigenvalues EBANDS = -563.85387061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40318516 eV energy without entropy = -90.42152868 energy(sigma->0) = -90.40929967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3456824E-03 (-0.1088681E-04) number of electron 49.9999975 magnetization augmentation part 2.0413876 magnetization Broyden mixing: rms(total) = 0.11667E-02 rms(broyden)= 0.11652E-02 rms(prec ) = 0.15620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9624 7.0865 3.6982 2.5921 2.2205 1.7398 1.0673 1.0673 1.1514 1.1514 0.9677 0.9677 0.9005 0.9005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.92617969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38683513 PAW double counting = 5738.63797861 -5677.18486388 entropy T*S EENTRO = 0.01833623 eigenvalues EBANDS = -563.89159177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40353085 eV energy without entropy = -90.42186707 energy(sigma->0) = -90.40964292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1650728E-03 (-0.5058483E-05) number of electron 49.9999975 magnetization augmentation part 2.0408359 magnetization Broyden mixing: rms(total) = 0.86570E-03 rms(broyden)= 0.86472E-03 rms(prec ) = 0.10791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9114 7.1931 3.8746 2.6058 2.3000 1.7100 1.0615 1.0615 1.0870 1.0870 1.0724 1.0724 0.9589 0.8673 0.8085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.98110634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39073581 PAW double counting = 5741.55088623 -5680.09876320 entropy T*S EENTRO = 0.01833120 eigenvalues EBANDS = -563.83973414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40369592 eV energy without entropy = -90.42202712 energy(sigma->0) = -90.40980632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2971339E-04 (-0.3297020E-06) number of electron 49.9999975 magnetization augmentation part 2.0408636 magnetization Broyden mixing: rms(total) = 0.70753E-03 rms(broyden)= 0.70748E-03 rms(prec ) = 0.87393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9708 7.5211 4.1108 2.5749 2.5749 1.7531 1.7531 1.0843 1.0843 1.1642 1.1642 1.0450 1.0450 0.9929 0.8474 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.96333490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38969599 PAW double counting = 5740.74399302 -5679.29172106 entropy T*S EENTRO = 0.01834362 eigenvalues EBANDS = -563.85665683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40372563 eV energy without entropy = -90.42206925 energy(sigma->0) = -90.40984017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4357533E-04 (-0.1174751E-05) number of electron 49.9999975 magnetization augmentation part 2.0409835 magnetization Broyden mixing: rms(total) = 0.31040E-03 rms(broyden)= 0.31011E-03 rms(prec ) = 0.39457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9537 7.6543 4.3260 2.8894 2.8894 2.0110 1.6518 1.0752 1.0752 1.0677 1.0677 1.0937 1.0937 0.9366 0.8508 0.7886 0.7886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.94048471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38877351 PAW double counting = 5739.07828195 -5677.62579269 entropy T*S EENTRO = 0.01834995 eigenvalues EBANDS = -563.87885175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40376921 eV energy without entropy = -90.42211916 energy(sigma->0) = -90.40988586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4844424E-05 (-0.4525200E-06) number of electron 49.9999975 magnetization augmentation part 2.0409835 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.92080334 -Hartree energ DENC = -2801.94159804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38890206 PAW double counting = 5739.12457625 -5677.67205175 entropy T*S EENTRO = 0.01834052 eigenvalues EBANDS = -563.87789762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40377405 eV energy without entropy = -90.42211457 energy(sigma->0) = -90.40988756 -------------------------------------------------------------------------------------------------------- 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 -79.7098 2 -79.7192 3 -79.6233 4 -79.6474 5 -93.0674 6 -93.1323 7 -92.9729 8 -92.8706 9 -39.6125 10 -39.5997 11 -39.6620 12 -39.6586 13 -39.6179 14 -39.6469 15 -39.8298 16 -39.8237 17 -39.8744 18 -44.0184 E-fermi : -5.8033 XC(G=0): -2.6764 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2188 2.00000 2 -24.0267 2.00000 3 -23.6824 2.00000 4 -23.3516 2.00000 5 -14.1250 2.00000 6 -13.3598 2.00000 7 -12.6453 2.00000 8 -11.6358 2.00000 9 -10.5703 2.00000 10 -9.7156 2.00000 11 -9.4719 2.00000 12 -9.2764 2.00000 13 -9.0231 2.00000 14 -8.6592 2.00000 15 -8.4431 2.00000 16 -8.2109 2.00000 17 -7.9644 2.00000 18 -7.6811 2.00000 19 -7.1675 2.00000 20 -6.8371 2.00000 21 -6.7543 2.00000 22 -6.5552 2.00000 23 -6.4141 2.00014 24 -6.1759 2.02427 25 -5.9603 1.97221 26 -0.1365 0.00000 27 0.0875 0.00000 28 0.5201 0.00000 29 0.6003 0.00000 30 0.7114 0.00000 31 1.1082 0.00000 32 1.3961 0.00000 33 1.4770 0.00000 34 1.5536 0.00000 35 1.7141 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2193 2.00000 2 -24.0273 2.00000 3 -23.6829 2.00000 4 -23.3521 2.00000 5 -14.1252 2.00000 6 -13.3602 2.00000 7 -12.6458 2.00000 8 -11.6362 2.00000 9 -10.5700 2.00000 10 -9.7153 2.00000 11 -9.4745 2.00000 12 -9.2766 2.00000 13 -9.0226 2.00000 14 -8.6597 2.00000 15 -8.4433 2.00000 16 -8.2103 2.00000 17 -7.9652 2.00000 18 -7.6821 2.00000 19 -7.1700 2.00000 20 -6.8385 2.00000 21 -6.7548 2.00000 22 -6.5560 2.00000 23 -6.4170 2.00013 24 -6.1694 2.02660 25 -5.9665 1.98801 26 -0.1022 0.00000 27 0.1654 0.00000 28 0.5509 0.00000 29 0.6279 0.00000 30 0.7596 0.00000 31 0.8779 0.00000 32 1.2575 0.00000 33 1.4321 0.00000 34 1.6078 0.00000 35 1.7033 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.344E+02 0.152E+03 0.553E+02 0.350E+02 -.164E+03 -.622E+02 -.544E+00 0.117E+02 0.681E+01 -.394E-04 -.413E-03 0.755E-03 -.138E+02 -.431E+02 0.123E+03 -.195E+01 0.392E+02 -.134E+03 0.158E+02 0.400E+01 0.108E+02 0.672E-03 0.276E-03 0.108E-03 0.166E+02 0.714E+02 -.161E+03 -.657E+01 -.766E+02 0.177E+03 -.100E+02 0.534E+01 -.162E+02 0.130E-03 -.717E-03 0.478E-03 0.109E+03 -.151E+03 0.498E+02 -.143E+03 0.153E+03 -.684E+02 0.334E+02 -.225E+01 0.187E+02 -.443E-03 0.957E-03 -.994E-04 0.912E+02 0.146E+03 0.157E+00 -.940E+02 -.149E+03 -.342E+00 0.271E+01 0.257E+01 0.164E+00 -.107E-02 -.180E-03 0.143E-02 -.155E+03 0.644E+02 0.296E+02 0.158E+03 -.653E+02 -.295E+02 -.388E+01 0.849E+00 -.246E-01 0.146E-02 -.424E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4037740521 eV energy without entropy= -90.4221145727 energy(sigma->0) = -90.40988756 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.985 0.004 4.222 2 1.235 2.972 0.005 4.212 3 1.237 2.971 0.005 4.213 4 1.246 2.945 0.011 4.201 5 0.671 0.961 0.312 1.943 6 0.670 0.959 0.311 1.940 7 0.676 0.961 0.297 1.933 8 0.687 0.980 0.203 1.870 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 157.792 User time (sec): 156.504 System time (sec): 1.288 Elapsed time (sec): 158.002 Maximum memory used (kb): 893620. Average memory used (kb): N/A Minor page faults: 180805 Major page faults: 0 Voluntary context switches: 3725