vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:01:50 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 0.471 0.221 0.490- 6 1.64 5 1.64 2 0.566 0.459 0.403- 8 1.64 6 1.64 3 0.326 0.351 0.678- 7 1.64 5 1.65 4 0.372 0.580 0.545- 7 1.64 8 1.65 5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.676- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.508 0.604 0.454- 16 1.48 17 1.50 2 1.64 4 1.65 9 0.329 0.098 0.661- 5 1.49 10 0.216 0.227 0.483- 5 1.49 11 0.662 0.239 0.326- 6 1.48 12 0.700 0.313 0.560- 6 1.49 13 0.154 0.540 0.666- 7 1.48 14 0.357 0.569 0.801- 7 1.49 15 0.332 0.859 0.425- 18 0.75 16 0.474 0.680 0.331- 8 1.48 17 0.609 0.676 0.536- 8 1.50 18 0.296 0.816 0.475- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471092590 0.221101600 0.489504030 0.566212150 0.459317930 0.402768180 0.325648850 0.350642410 0.678252890 0.372488050 0.580232460 0.544732700 0.331899110 0.220784120 0.577127510 0.605030470 0.305740220 0.445485040 0.299856790 0.513064340 0.676047300 0.507632480 0.603925800 0.453501490 0.328522440 0.098049270 0.661063880 0.216344570 0.227164010 0.482799540 0.662480230 0.238921230 0.326321720 0.700299430 0.312891660 0.559784500 0.154220430 0.539947720 0.665568610 0.356911230 0.568836080 0.801357450 0.332447900 0.859473520 0.425484730 0.473748520 0.679919670 0.330519930 0.609388550 0.676304840 0.535886070 0.295862410 0.816201100 0.474852350 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) 0.47109259 0.22110160 0.48950403 0.56621215 0.45931793 0.40276818 0.32564885 0.35064241 0.67825289 0.37248805 0.58023246 0.54473270 0.33189911 0.22078412 0.57712751 0.60503047 0.30574022 0.44548504 0.29985679 0.51306434 0.67604730 0.50763248 0.60392580 0.45350149 0.32852244 0.09804927 0.66106388 0.21634457 0.22716401 0.48279954 0.66248023 0.23892123 0.32632172 0.70029943 0.31289166 0.55978450 0.15422043 0.53994772 0.66556861 0.35691123 0.56883608 0.80135745 0.33244790 0.85947352 0.42548473 0.47374852 0.67991967 0.33051993 0.60938855 0.67630484 0.53588607 0.29586241 0.81620110 0.47485235 position of ions in cartesian coordinates (Angst): 4.71092590 2.21101600 4.89504030 5.66212150 4.59317930 4.02768180 3.25648850 3.50642410 6.78252890 3.72488050 5.80232460 5.44732700 3.31899110 2.20784120 5.77127510 6.05030470 3.05740220 4.45485040 2.99856790 5.13064340 6.76047300 5.07632480 6.03925800 4.53501490 3.28522440 0.98049270 6.61063880 2.16344570 2.27164010 4.82799540 6.62480230 2.38921230 3.26321720 7.00299430 3.12891660 5.59784500 1.54220430 5.39947720 6.65568610 3.56911230 5.68836080 8.01357450 3.32447900 8.59473520 4.25484730 4.73748520 6.79919670 3.30519930 6.09388550 6.76304840 5.35886070 2.95862410 8.16201100 4.74852350 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4065 (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) : 0.3751871E+03 (-0.1427942E+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 = 1086.94450563 -Hartree energ DENC = -2878.24095860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13792748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00578035 eigenvalues EBANDS = -266.38497544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.18709742 eV energy without entropy = 375.18131706 energy(sigma->0) = 375.18517063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3718872E+03 (-0.3590387E+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 = 1086.94450563 -Hartree energ DENC = -2878.24095860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13792748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00470499 eigenvalues EBANDS = -638.27110037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29989713 eV energy without entropy = 3.29519214 energy(sigma->0) = 3.29832880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1000676E+03 (-0.9972939E+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 = 1086.94450563 -Hartree energ DENC = -2878.24095860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13792748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01519244 eigenvalues EBANDS = -738.34919702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76771208 eV energy without entropy = -96.78290452 energy(sigma->0) = -96.77277622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4405002E+01 (-0.4394418E+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 = 1086.94450563 -Hartree energ DENC = -2878.24095860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13792748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01944860 eigenvalues EBANDS = -742.75845471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.17271360 eV energy without entropy = -101.19216220 energy(sigma->0) = -101.17919647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8714011E-01 (-0.8710659E-01) number of electron 50.0000085 magnetization augmentation part 2.6993986 magnetization Broyden mixing: rms(total) = 0.22688E+01 rms(broyden)= 0.22679E+01 rms(prec ) = 0.27715E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -2878.24095860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13792748 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01906127 eigenvalues EBANDS = -742.84520749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25985371 eV energy without entropy = -101.27891498 energy(sigma->0) = -101.26620747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8640982E+01 (-0.3084096E+01) number of electron 50.0000071 magnetization augmentation part 2.1314958 magnetization Broyden mixing: rms(total) = 0.11884E+01 rms(broyden)= 0.11881E+01 rms(prec ) = 0.13208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 1.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -2980.14310369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.95200782 PAW double counting = 3155.86795839 -3094.25714528 entropy T*S EENTRO = 0.01965471 eigenvalues EBANDS = -637.63790015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.61887138 eV energy without entropy = -92.63852609 energy(sigma->0) = -92.62542295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8637166E+00 (-0.1711537E+00) number of electron 50.0000070 magnetization augmentation part 2.0446020 magnetization Broyden mixing: rms(total) = 0.47982E+00 rms(broyden)= 0.47976E+00 rms(prec ) = 0.58400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1163 1.4363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3006.68032734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12695391 PAW double counting = 4872.12529668 -4810.64084240 entropy T*S EENTRO = 0.01681483 eigenvalues EBANDS = -612.28270731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75515481 eV energy without entropy = -91.77196965 energy(sigma->0) = -91.76075976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3771098E+00 (-0.5505633E-01) number of electron 50.0000071 magnetization augmentation part 2.0639663 magnetization Broyden mixing: rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00 rms(prec ) = 0.22253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.1939 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3022.29770549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42028541 PAW double counting = 5636.02250493 -5574.54812358 entropy T*S EENTRO = 0.01495205 eigenvalues EBANDS = -597.56961520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37804505 eV energy without entropy = -91.39299711 energy(sigma->0) = -91.38302907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8280205E-01 (-0.1315957E-01) number of electron 50.0000071 magnetization augmentation part 2.0662172 magnetization Broyden mixing: rms(total) = 0.42381E-01 rms(broyden)= 0.42360E-01 rms(prec ) = 0.85812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 2.4571 1.0975 1.0975 1.7159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3038.13130443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42223632 PAW double counting = 5939.49181600 -5878.07085311 entropy T*S EENTRO = 0.01485826 eigenvalues EBANDS = -582.60165287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29524300 eV energy without entropy = -91.31010126 energy(sigma->0) = -91.30019576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8841481E-02 (-0.4668992E-02) number of electron 50.0000071 magnetization augmentation part 2.0554193 magnetization Broyden mixing: rms(total) = 0.30639E-01 rms(broyden)= 0.30626E-01 rms(prec ) = 0.53347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6558 2.4985 2.4985 0.9536 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3048.28625697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82113714 PAW double counting = 5953.06777193 -5891.66255851 entropy T*S EENTRO = 0.01528008 eigenvalues EBANDS = -572.82143203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28640152 eV energy without entropy = -91.30168160 energy(sigma->0) = -91.29149488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4731207E-02 (-0.1400416E-02) number of electron 50.0000071 magnetization augmentation part 2.0631280 magnetization Broyden mixing: rms(total) = 0.15266E-01 rms(broyden)= 0.15257E-01 rms(prec ) = 0.30223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6591 2.7906 1.9468 1.9468 0.9513 1.1595 1.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3049.38807856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71669138 PAW double counting = 5866.40559038 -5804.95103652 entropy T*S EENTRO = 0.01519271 eigenvalues EBANDS = -571.66914895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29113273 eV energy without entropy = -91.30632544 energy(sigma->0) = -91.29619697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2798029E-02 (-0.2913473E-03) number of electron 50.0000071 magnetization augmentation part 2.0634102 magnetization Broyden mixing: rms(total) = 0.11481E-01 rms(broyden)= 0.11480E-01 rms(prec ) = 0.19709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7760 3.5998 2.5598 1.9814 1.0013 1.0013 1.1442 1.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3052.34142897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81871863 PAW double counting = 5887.39173674 -5825.93577070 entropy T*S EENTRO = 0.01515461 eigenvalues EBANDS = -568.82199790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29393076 eV energy without entropy = -91.30908537 energy(sigma->0) = -91.29898230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.3588654E-02 (-0.1542638E-03) number of electron 50.0000071 magnetization augmentation part 2.0608867 magnetization Broyden mixing: rms(total) = 0.46134E-02 rms(broyden)= 0.46100E-02 rms(prec ) = 0.91393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 4.2197 2.5233 2.1334 1.4262 0.9435 1.0828 1.1755 1.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3053.97119527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83616136 PAW double counting = 5888.60342271 -5827.14875225 entropy T*S EENTRO = 0.01521552 eigenvalues EBANDS = -567.21202831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29751941 eV energy without entropy = -91.31273493 energy(sigma->0) = -91.30259125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3405104E-02 (-0.7104171E-04) number of electron 50.0000071 magnetization augmentation part 2.0604608 magnetization Broyden mixing: rms(total) = 0.35753E-02 rms(broyden)= 0.35727E-02 rms(prec ) = 0.58100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9045 5.3841 2.6438 2.3981 1.4817 0.9073 1.0914 1.0914 1.0711 1.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.59513401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84236446 PAW double counting = 5894.58549245 -5833.13184137 entropy T*S EENTRO = 0.01526293 eigenvalues EBANDS = -566.59672580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30092452 eV energy without entropy = -91.31618745 energy(sigma->0) = -91.30601216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1428575E-02 (-0.2110867E-04) number of electron 50.0000071 magnetization augmentation part 2.0597007 magnetization Broyden mixing: rms(total) = 0.40855E-02 rms(broyden)= 0.40848E-02 rms(prec ) = 0.55167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9482 6.0146 2.7500 2.3100 1.9024 1.1890 1.1890 0.9476 0.9476 1.1157 1.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.88900797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85188166 PAW double counting = 5898.26291403 -5836.81175000 entropy T*S EENTRO = 0.01525076 eigenvalues EBANDS = -566.31129840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30235309 eV energy without entropy = -91.31760385 energy(sigma->0) = -91.30743668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1296373E-02 (-0.3931576E-04) number of electron 50.0000071 magnetization augmentation part 2.0609520 magnetization Broyden mixing: rms(total) = 0.19757E-02 rms(broyden)= 0.19725E-02 rms(prec ) = 0.28265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9986 6.8472 3.1950 2.5345 1.9314 1.1590 1.1590 1.2124 0.9683 0.9513 1.0135 1.0135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.68806649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83500286 PAW double counting = 5889.56326550 -5828.10881732 entropy T*S EENTRO = 0.01521253 eigenvalues EBANDS = -566.49990337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30364946 eV energy without entropy = -91.31886199 energy(sigma->0) = -91.30872031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3972396E-03 (-0.6849624E-05) number of electron 50.0000071 magnetization augmentation part 2.0611077 magnetization Broyden mixing: rms(total) = 0.13992E-02 rms(broyden)= 0.13988E-02 rms(prec ) = 0.18347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9694 6.9985 3.3285 2.5745 2.1113 1.5597 1.0266 1.0266 1.1320 1.1320 0.9253 0.9253 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.69228598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83463906 PAW double counting = 5890.52679237 -5829.07267701 entropy T*S EENTRO = 0.01522932 eigenvalues EBANDS = -566.49540129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30404670 eV energy without entropy = -91.31927602 energy(sigma->0) = -91.30912314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2576323E-03 (-0.4611544E-05) number of electron 50.0000071 magnetization augmentation part 2.0610491 magnetization Broyden mixing: rms(total) = 0.12017E-02 rms(broyden)= 0.12013E-02 rms(prec ) = 0.14834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0029 7.1728 3.9391 2.5104 2.5104 1.7908 1.1521 1.1521 1.0765 1.0765 0.9165 0.9165 0.9123 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.65327966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83259843 PAW double counting = 5889.83930956 -5828.38499315 entropy T*S EENTRO = 0.01523524 eigenvalues EBANDS = -566.53283157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30430434 eV energy without entropy = -91.31953957 energy(sigma->0) = -91.30938275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1086418E-03 (-0.1213009E-05) number of electron 50.0000071 magnetization augmentation part 2.0608603 magnetization Broyden mixing: rms(total) = 0.59605E-03 rms(broyden)= 0.59591E-03 rms(prec ) = 0.76818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0261 7.6012 4.3085 2.7669 2.3391 1.9031 0.9853 0.9853 1.1802 1.1802 1.1129 1.1129 0.9495 0.9703 0.9703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.66133777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83349590 PAW double counting = 5890.86463336 -5829.41076255 entropy T*S EENTRO = 0.01523639 eigenvalues EBANDS = -566.52533514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30441298 eV energy without entropy = -91.31964937 energy(sigma->0) = -91.30949177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3513560E-04 (-0.9012245E-06) number of electron 50.0000071 magnetization augmentation part 2.0607043 magnetization Broyden mixing: rms(total) = 0.20792E-03 rms(broyden)= 0.20738E-03 rms(prec ) = 0.29273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0296 7.7667 4.5360 2.6459 2.6459 1.8300 1.7467 0.9788 0.9788 1.1879 1.1879 1.1214 1.1214 0.9098 0.9098 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.67702959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83468968 PAW double counting = 5891.35143890 -5829.89780926 entropy T*S EENTRO = 0.01523183 eigenvalues EBANDS = -566.51062651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30444811 eV energy without entropy = -91.31967994 energy(sigma->0) = -91.30952539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2255267E-04 (-0.6251405E-06) number of electron 50.0000071 magnetization augmentation part 2.0607442 magnetization Broyden mixing: rms(total) = 0.31328E-03 rms(broyden)= 0.31311E-03 rms(prec ) = 0.39450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0011 7.8903 4.8089 2.7455 2.7455 1.9738 1.8754 0.9784 0.9784 1.1693 1.1693 1.0822 1.0822 0.9003 0.9003 0.8585 0.8585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.66693310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83414583 PAW double counting = 5891.09815124 -5829.64439413 entropy T*S EENTRO = 0.01522951 eigenvalues EBANDS = -566.52032684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30447067 eV energy without entropy = -91.31970018 energy(sigma->0) = -91.30954717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4252412E-05 (-0.1042122E-06) number of electron 50.0000071 magnetization augmentation part 2.0607442 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.94450563 -Hartree energ DENC = -3054.66716831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83416663 PAW double counting = 5891.12092857 -5829.66717503 entropy T*S EENTRO = 0.01523031 eigenvalues EBANDS = -566.52011392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30447492 eV energy without entropy = -91.31970523 energy(sigma->0) = -91.30955169 -------------------------------------------------------------------------------------------------------- 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 -79.6896 2 -79.6881 3 -79.7148 4 -79.7503 5 -93.1452 6 -93.1239 7 -93.1693 8 -93.1563 9 -39.6830 10 -39.6380 11 -39.7037 12 -39.6604 13 -39.7137 14 -39.7277 15 -40.3773 16 -39.6664 17 -39.6611 18 -40.3988 E-fermi : -5.7396 XC(G=0): -2.5915 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3259 2.00000 2 -23.8004 2.00000 3 -23.7830 2.00000 4 -23.2363 2.00000 5 -14.2799 2.00000 6 -13.0839 2.00000 7 -12.9988 2.00000 8 -11.0447 2.00000 9 -10.3134 2.00000 10 -9.7004 2.00000 11 -9.5024 2.00000 12 -9.2265 2.00000 13 -9.1682 2.00000 14 -8.9229 2.00000 15 -8.7420 2.00000 16 -8.4934 2.00000 17 -8.0927 2.00000 18 -7.6677 2.00000 19 -7.6283 2.00000 20 -7.1606 2.00000 21 -6.9514 2.00000 22 -6.8210 2.00000 23 -6.2097 2.00440 24 -6.1896 2.00657 25 -5.9022 1.98669 26 0.1857 0.00000 27 0.3730 0.00000 28 0.4804 0.00000 29 0.5963 0.00000 30 0.7633 0.00000 31 1.3022 0.00000 32 1.4208 0.00000 33 1.4985 0.00000 34 1.5469 0.00000 35 1.7486 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3263 2.00000 2 -23.8009 2.00000 3 -23.7834 2.00000 4 -23.2368 2.00000 5 -14.2801 2.00000 6 -13.0844 2.00000 7 -12.9990 2.00000 8 -11.0454 2.00000 9 -10.3118 2.00000 10 -9.7024 2.00000 11 -9.5024 2.00000 12 -9.2269 2.00000 13 -9.1694 2.00000 14 -8.9233 2.00000 15 -8.7421 2.00000 16 -8.4940 2.00000 17 -8.0933 2.00000 18 -7.6684 2.00000 19 -7.6293 2.00000 20 -7.1617 2.00000 21 -6.9523 2.00000 22 -6.8221 2.00000 23 -6.2066 2.00468 24 -6.1898 2.00654 25 -5.9090 2.00235 26 0.2928 0.00000 27 0.3613 0.00000 28 0.5673 0.00000 29 0.6547 0.00000 30 0.7427 0.00000 31 0.9652 0.00000 32 1.3718 0.00000 33 1.5113 0.00000 34 1.6500 0.00000 35 1.7133 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3264 2.00000 2 -23.8009 2.00000 3 -23.7835 2.00000 4 -23.2367 2.00000 5 -14.2794 2.00000 6 -13.0860 2.00000 7 -12.9994 2.00000 8 -11.0440 2.00000 9 -10.2879 2.00000 10 -9.6895 2.00000 11 -9.5572 2.00000 12 -9.2943 2.00000 13 -9.1635 2.00000 14 -8.8916 2.00000 15 -8.6572 2.00000 16 -8.4945 2.00000 17 -8.1292 2.00000 18 -7.6610 2.00000 19 -7.6281 2.00000 20 -7.1634 2.00000 21 -6.9469 2.00000 22 -6.8364 2.00000 23 -6.2137 2.00405 24 -6.1932 2.00612 25 -5.8970 1.97354 26 0.2625 0.00000 27 0.4445 0.00000 28 0.4900 0.00000 29 0.6349 0.00000 30 0.9078 0.00000 31 1.1306 0.00000 32 1.2558 0.00000 33 1.5214 0.00000 34 1.5597 0.00000 35 1.7145 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3264 2.00000 2 -23.8009 2.00000 3 -23.7834 2.00000 4 -23.2368 2.00000 5 -14.2801 2.00000 6 -13.0843 2.00000 7 -12.9991 2.00000 8 -11.0452 2.00000 9 -10.3134 2.00000 10 -9.7010 2.00000 11 -9.5027 2.00000 12 -9.2270 2.00000 13 -9.1691 2.00000 14 -8.9235 2.00000 15 -8.7424 2.00000 16 -8.4929 2.00000 17 -8.0938 2.00000 18 -7.6684 2.00000 19 -7.6293 2.00000 20 -7.1619 2.00000 21 -6.9506 2.00000 22 -6.8218 2.00000 23 -6.2101 2.00436 24 -6.1915 2.00633 25 -5.9042 1.99146 26 0.2612 0.00000 27 0.4316 0.00000 28 0.5332 0.00000 29 0.6280 0.00000 30 0.7398 0.00000 31 0.8818 0.00000 32 1.3097 0.00000 33 1.5700 0.00000 34 1.6472 0.00000 35 1.7736 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3264 2.00000 2 -23.8008 2.00000 3 -23.7834 2.00000 4 -23.2368 2.00000 5 -14.2794 2.00000 6 -13.0862 2.00000 7 -12.9994 2.00000 8 -11.0439 2.00000 9 -10.2860 2.00000 10 -9.6909 2.00000 11 -9.5571 2.00000 12 -9.2943 2.00000 13 -9.1643 2.00000 14 -8.8915 2.00000 15 -8.6567 2.00000 16 -8.4944 2.00000 17 -8.1293 2.00000 18 -7.6610 2.00000 19 -7.6283 2.00000 20 -7.1636 2.00000 21 -6.9473 2.00000 22 -6.8362 2.00000 23 -6.2114 2.00425 24 -6.1913 2.00635 25 -5.9032 1.98902 26 0.3278 0.00000 27 0.5237 0.00000 28 0.5487 0.00000 29 0.6734 0.00000 30 0.9030 0.00000 31 1.0362 0.00000 32 1.2610 0.00000 33 1.4233 0.00000 34 1.4696 0.00000 35 1.6034 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3262 2.00000 2 -23.8009 2.00000 3 -23.7836 2.00000 4 -23.2367 2.00000 5 -14.2794 2.00000 6 -13.0860 2.00000 7 -12.9993 2.00000 8 -11.0441 2.00000 9 -10.2876 2.00000 10 -9.6896 2.00000 11 -9.5571 2.00000 12 -9.2943 2.00000 13 -9.1641 2.00000 14 -8.8918 2.00000 15 -8.6571 2.00000 16 -8.4935 2.00000 17 -8.1298 2.00000 18 -7.6609 2.00000 19 -7.6282 2.00000 20 -7.1635 2.00000 21 -6.9456 2.00000 22 -6.8363 2.00000 23 -6.2134 2.00407 24 -6.1942 2.00600 25 -5.8982 1.97660 26 0.3454 0.00000 27 0.3901 0.00000 28 0.5645 0.00000 29 0.7057 0.00000 30 0.9243 0.00000 31 1.0039 0.00000 32 1.2543 0.00000 33 1.3953 0.00000 34 1.5176 0.00000 35 1.7395 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3262 2.00000 2 -23.8009 2.00000 3 -23.7834 2.00000 4 -23.2369 2.00000 5 -14.2801 2.00000 6 -13.0844 2.00000 7 -12.9990 2.00000 8 -11.0454 2.00000 9 -10.3115 2.00000 10 -9.7023 2.00000 11 -9.5023 2.00000 12 -9.2270 2.00000 13 -9.1699 2.00000 14 -8.9235 2.00000 15 -8.7421 2.00000 16 -8.4929 2.00000 17 -8.0939 2.00000 18 -7.6683 2.00000 19 -7.6295 2.00000 20 -7.1622 2.00000 21 -6.9510 2.00000 22 -6.8217 2.00000 23 -6.2062 2.00472 24 -6.1908 2.00641 25 -5.9101 2.00477 26 0.2736 0.00000 27 0.4215 0.00000 28 0.5599 0.00000 29 0.6977 0.00000 30 0.8537 0.00000 31 1.0583 0.00000 32 1.2102 0.00000 33 1.3660 0.00000 34 1.5707 0.00000 35 1.7217 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3259 2.00000 2 -23.8005 2.00000 3 -23.7831 2.00000 4 -23.2364 2.00000 5 -14.2793 2.00000 6 -13.0860 2.00000 7 -12.9991 2.00000 8 -11.0435 2.00000 9 -10.2856 2.00000 10 -9.6906 2.00000 11 -9.5566 2.00000 12 -9.2939 2.00000 13 -9.1645 2.00000 14 -8.8911 2.00000 15 -8.6565 2.00000 16 -8.4931 2.00000 17 -8.1294 2.00000 18 -7.6603 2.00000 19 -7.6277 2.00000 20 -7.1632 2.00000 21 -6.9457 2.00000 22 -6.8355 2.00000 23 -6.2106 2.00431 24 -6.1920 2.00627 25 -5.9036 1.99012 26 0.3466 0.00000 27 0.4768 0.00000 28 0.5701 0.00000 29 0.7025 0.00000 30 1.0045 0.00000 31 1.2094 0.00000 32 1.2199 0.00000 33 1.3699 0.00000 34 1.5451 0.00000 35 1.5875 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.680 -16.762 -0.040 -0.021 0.002 0.050 0.027 -0.003 -16.762 20.568 0.051 0.027 -0.003 -0.064 -0.034 0.004 -0.040 0.051 -10.248 0.012 -0.038 12.658 -0.016 0.051 -0.021 0.027 0.012 -10.251 0.062 -0.016 12.663 -0.082 0.002 -0.003 -0.038 0.062 -10.348 0.051 -0.082 12.792 0.050 -0.064 12.658 -0.016 0.051 -15.556 0.021 -0.069 0.027 -0.034 -0.016 12.663 -0.082 0.021 -15.562 0.111 -0.003 0.004 0.051 -0.082 12.792 -0.069 0.111 -15.736 total augmentation occupancy for first ion, spin component: 1 3.011 0.573 0.140 0.072 -0.009 0.056 0.029 -0.004 0.573 0.139 0.130 0.069 -0.008 0.026 0.013 -0.002 0.140 0.130 2.263 -0.027 0.075 0.277 -0.017 0.053 0.072 0.069 -0.027 2.290 -0.120 -0.017 0.286 -0.084 -0.009 -0.008 0.075 -0.120 2.464 0.053 -0.084 0.415 0.056 0.026 0.277 -0.017 0.053 0.038 -0.005 0.015 0.029 0.013 -0.017 0.286 -0.084 -0.005 0.042 -0.024 -0.004 -0.002 0.053 -0.084 0.415 0.015 -0.024 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 109.24912 1221.10607 -243.41282 -45.89282 -47.74986 -731.86478 Hartree 812.58518 1675.02008 567.06222 -41.07866 -33.29770 -474.12683 E(xc) -204.56705 -204.02497 -204.77600 0.01606 -0.10899 -0.67028 Local -1500.68898 -3455.93737 -910.88559 88.91686 77.54222 1180.57575 n-local 14.64560 14.60475 15.20508 -0.16293 0.57654 0.83206 augment 7.64166 6.96983 7.88265 -0.03233 0.02567 0.78107 Kinetic 750.53175 732.61958 758.00076 -2.48338 3.04625 24.58182 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0696586 -2.1089852 -3.3906440 -0.7171965 0.0341343 0.1088087 in kB -4.9181374 -3.3789682 -5.4324130 -1.1490759 0.0546892 0.1743309 external PRESSURE = -4.5765062 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.336E+02 0.188E+03 0.650E+02 0.345E+02 -.204E+03 -.736E+02 -.997E+00 0.163E+02 0.875E+01 0.735E-04 0.408E-03 0.377E-03 -.127E+03 -.453E+02 0.165E+03 0.131E+03 0.470E+02 -.184E+03 -.358E+01 -.166E+01 0.188E+02 0.209E-03 0.301E-03 -.645E-03 0.747E+02 0.653E+02 -.195E+03 -.709E+02 -.719E+02 0.215E+03 -.381E+01 0.652E+01 -.200E+02 -.763E-04 -.604E-04 0.788E-03 0.910E+02 -.151E+03 0.119E+02 -.103E+03 0.159E+03 -.200E+02 0.121E+02 -.823E+01 0.803E+01 -.161E-03 0.301E-03 -.139E-04 0.117E+03 0.141E+03 -.109E+02 -.119E+03 -.143E+03 0.107E+02 0.273E+01 0.197E+01 0.138E+00 -.124E-02 0.453E-03 0.128E-02 -.169E+03 0.803E+02 0.371E+02 0.172E+03 -.811E+02 -.370E+02 -.331E+01 0.722E+00 -.757E-01 0.999E-03 0.139E-02 -.555E-03 0.106E+03 -.899E+02 -.135E+03 -.108E+03 0.913E+02 0.137E+03 0.186E+01 -.141E+01 -.241E+01 0.291E-03 -.357E-03 -.178E-03 -.752E+02 -.157E+03 0.565E+02 0.771E+02 0.160E+03 -.576E+02 -.187E+01 -.271E+01 0.107E+01 -.154E-03 -.541E-03 -.687E-06 0.108E+02 0.419E+02 -.281E+02 -.109E+02 -.445E+02 0.298E+02 0.744E-01 0.264E+01 -.181E+01 -.784E-04 -.669E-04 0.103E-03 0.457E+02 0.141E+02 0.276E+02 -.480E+02 -.140E+02 -.295E+02 0.243E+01 -.129E+00 0.198E+01 -.119E-03 0.748E-05 0.294E-04 -.305E+02 0.255E+02 0.391E+02 0.318E+02 -.270E+02 -.417E+02 -.124E+01 0.145E+01 0.261E+01 0.870E-04 0.203E-04 -.109E-03 -.452E+02 0.767E+01 -.295E+02 0.473E+02 -.759E+01 0.320E+02 -.202E+01 -.165E+00 -.241E+01 0.974E-04 0.685E-04 0.546E-04 0.511E+02 -.157E+02 -.101E+02 -.543E+02 0.163E+02 0.988E+01 0.314E+01 -.574E+00 0.222E+00 -.190E-04 -.107E-04 0.438E-04 -.625E+01 -.236E+02 -.488E+02 0.751E+01 0.248E+02 0.515E+02 -.122E+01 -.119E+01 -.271E+01 0.181E-04 0.112E-04 0.442E-04 0.139E+00 -.212E+02 0.230E+02 0.224E+01 0.242E+02 -.263E+02 -.244E+01 -.290E+01 0.333E+01 0.152E-04 -.206E-04 0.446E-04 0.196E+01 -.317E+02 0.433E+02 -.273E+01 0.333E+02 -.459E+02 0.721E+00 -.164E+01 0.268E+01 0.182E-04 0.109E-04 -.417E-04 -.386E+02 -.334E+02 -.186E+02 0.406E+02 0.349E+02 0.203E+02 -.212E+01 -.153E+01 -.171E+01 -.220E-04 -.258E-06 0.965E-05 0.244E+02 -.579E+01 -.620E+01 -.269E+02 0.295E+01 0.950E+01 0.248E+01 0.293E+01 -.331E+01 0.454E-04 -.225E-05 0.364E-04 ----------------------------------------------------------------------------------------------- -.296E+01 -.104E+02 -.132E+02 -.355E-14 -.888E-14 -.568E-13 0.295E+01 0.104E+02 0.132E+02 -.193E-04 0.191E-02 0.126E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71093 2.21102 4.89504 -0.010110 -0.012195 0.058763 5.66212 4.59318 4.02768 0.063532 0.027898 -0.030784 3.25649 3.50642 6.78253 0.026631 -0.026310 0.040899 3.72488 5.80232 5.44733 0.019640 0.067894 -0.017994 3.31899 2.20784 5.77128 -0.015233 -0.053194 -0.035567 6.05030 3.05740 4.45485 -0.060804 -0.031684 0.012143 2.99857 5.13064 6.76047 0.027093 -0.003929 -0.055526 5.07632 6.03926 4.53501 -0.003674 0.023898 0.006218 3.28522 0.98049 6.61064 0.021472 0.043380 -0.031996 2.16345 2.27164 4.82800 0.054251 -0.031540 0.009852 6.62480 2.38921 3.26322 0.038594 -0.026122 0.002526 7.00299 3.12892 5.59784 0.020883 -0.087025 0.020575 1.54220 5.39948 6.65569 -0.039561 0.031683 -0.030286 3.56911 5.68836 8.01357 0.040222 0.013980 0.006395 3.32448 8.59474 4.25485 -0.063291 0.082022 0.018691 4.73749 6.79920 3.30520 -0.053394 -0.024639 0.075936 6.09389 6.76305 5.35886 -0.042669 -0.087345 -0.033870 2.95862 8.16201 4.74852 -0.023581 0.093228 -0.015976 ----------------------------------------------------------------------------------- total drift: -0.004639 -0.010685 -0.003077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3044749191 eV energy without entropy= -91.3197052254 energy(sigma->0) = -91.30955169 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.236 2.976 0.005 4.218 3 1.238 2.969 0.005 4.213 4 1.234 2.976 0.005 4.215 5 0.672 0.954 0.303 1.929 6 0.672 0.958 0.307 1.937 7 0.673 0.958 0.306 1.937 8 0.672 0.953 0.304 1.930 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 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 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.655 User time (sec): 157.675 System time (sec): 0.980 Elapsed time (sec): 159.241 Maximum memory used (kb): 888392. Average memory used (kb): N/A Minor page faults: 169150 Major page faults: 0 Voluntary context switches: 4813