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 09:40:06 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 0.481 0.204 0.503- 6 1.64 5 1.65 2 0.572 0.450 0.433- 6 1.64 8 1.64 3 0.316 0.357 0.656- 5 1.64 7 1.64 4 0.351 0.583 0.509- 7 1.65 8 1.65 5 0.340 0.210 0.587- 9 1.48 10 1.48 3 1.64 1 1.65 6 0.611 0.292 0.455- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.289 0.519 0.647- 14 1.48 13 1.48 3 1.64 4 1.65 8 0.496 0.595 0.432- 17 1.49 16 1.49 2 1.64 4 1.65 9 0.342 0.112 0.697- 5 1.48 10 0.232 0.183 0.488- 5 1.48 11 0.662 0.242 0.325- 6 1.48 12 0.714 0.283 0.562- 6 1.49 13 0.142 0.541 0.651- 7 1.48 14 0.357 0.585 0.761- 7 1.48 15 0.339 0.914 0.487- 18 0.76 16 0.471 0.636 0.291- 8 1.49 17 0.586 0.692 0.501- 8 1.49 18 0.308 0.874 0.544- 15 0.76 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) 0.481232990 0.203900860 0.502899040 0.572209040 0.449711740 0.433184590 0.316475990 0.356852950 0.655812890 0.350984910 0.583169500 0.509089800 0.339513080 0.209997700 0.586529620 0.611084010 0.292434090 0.455301110 0.288972770 0.518596770 0.647320880 0.496290750 0.595235320 0.432490870 0.341651100 0.111536020 0.696818150 0.231718300 0.183381910 0.488091010 0.661591510 0.241867830 0.325269650 0.713794590 0.283107610 0.562303180 0.142381350 0.541382710 0.651427150 0.357179630 0.584529290 0.761420150 0.339406790 0.914323340 0.487456340 0.471233770 0.635886090 0.291489260 0.586029890 0.692184420 0.500574040 0.308335300 0.874419740 0.543579990 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) 0.48123299 0.20390086 0.50289904 0.57220904 0.44971174 0.43318459 0.31647599 0.35685295 0.65581289 0.35098491 0.58316950 0.50908980 0.33951308 0.20999770 0.58652962 0.61108401 0.29243409 0.45530111 0.28897277 0.51859677 0.64732088 0.49629075 0.59523532 0.43249087 0.34165110 0.11153602 0.69681815 0.23171830 0.18338191 0.48809101 0.66159151 0.24186783 0.32526965 0.71379459 0.28310761 0.56230318 0.14238135 0.54138271 0.65142715 0.35717963 0.58452929 0.76142015 0.33940679 0.91432334 0.48745634 0.47123377 0.63588609 0.29148926 0.58602989 0.69218442 0.50057404 0.30833530 0.87441974 0.54357999 position of ions in cartesian coordinates (Angst): 4.81232990 2.03900860 5.02899040 5.72209040 4.49711740 4.33184590 3.16475990 3.56852950 6.55812890 3.50984910 5.83169500 5.09089800 3.39513080 2.09997700 5.86529620 6.11084010 2.92434090 4.55301110 2.88972770 5.18596770 6.47320880 4.96290750 5.95235320 4.32490870 3.41651100 1.11536020 6.96818150 2.31718300 1.83381910 4.88091010 6.61591510 2.41867830 3.25269650 7.13794590 2.83107610 5.62303180 1.42381350 5.41382710 6.51427150 3.57179630 5.84529290 7.61420150 3.39406790 9.14323340 4.87456340 4.71233770 6.35886090 2.91489260 5.86029890 6.92184420 5.00574040 3.08335300 8.74419740 5.43579990 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (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) : 0.3754089E+03 (-0.1428722E+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 = 1089.68764842 -Hartree energ DENC = -2880.39847055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12868815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01089139 eigenvalues EBANDS = -266.74471552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.40885989 eV energy without entropy = 375.39796850 energy(sigma->0) = 375.40522942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708227E+03 (-0.3595051E+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 = 1089.68764842 -Hartree energ DENC = -2880.39847055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12868815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00334452 eigenvalues EBANDS = -637.55982042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.58620812 eV energy without entropy = 4.58286359 energy(sigma->0) = 4.58509328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1009507E+03 (-0.1006365E+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 = 1089.68764842 -Hartree energ DENC = -2880.39847055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12868815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01340323 eigenvalues EBANDS = -738.52057717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.36448993 eV energy without entropy = -96.37789316 energy(sigma->0) = -96.36895768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4848992E+01 (-0.4837452E+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 = 1089.68764842 -Hartree energ DENC = -2880.39847055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12868815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01562847 eigenvalues EBANDS = -743.37179472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21348224 eV energy without entropy = -101.22911071 energy(sigma->0) = -101.21869173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9656825E-01 (-0.9652446E-01) number of electron 49.9999981 magnetization augmentation part 2.7048528 magnetization Broyden mixing: rms(total) = 0.22751E+01 rms(broyden)= 0.22742E+01 rms(prec ) = 0.27777E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -2880.39847055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12868815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01542927 eigenvalues EBANDS = -743.46816377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31005048 eV energy without entropy = -101.32547975 energy(sigma->0) = -101.31519357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8678717E+01 (-0.3097347E+01) number of electron 49.9999983 magnetization augmentation part 2.1384188 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01 rms(prec ) = 0.13226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 1.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -2982.46241444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96181720 PAW double counting = 3163.93291616 -3102.33405861 entropy T*S EENTRO = 0.01663872 eigenvalues EBANDS = -638.06903224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63133359 eV energy without entropy = -92.64797231 energy(sigma->0) = -92.63687983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8733388E+00 (-0.1708449E+00) number of electron 49.9999984 magnetization augmentation part 2.0517781 magnetization Broyden mixing: rms(total) = 0.47963E+00 rms(broyden)= 0.47957E+00 rms(prec ) = 0.58359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 1.1149 1.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3009.14028705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.15729649 PAW double counting = 4891.97356064 -4830.51063092 entropy T*S EENTRO = 0.01458888 eigenvalues EBANDS = -612.57532248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75799483 eV energy without entropy = -91.77258371 energy(sigma->0) = -91.76285779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3784580E+00 (-0.5498610E-01) number of electron 49.9999984 magnetization augmentation part 2.0709653 magnetization Broyden mixing: rms(total) = 0.16104E+00 rms(broyden)= 0.16103E+00 rms(prec ) = 0.22068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.1888 1.1133 1.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3024.89367145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46541892 PAW double counting = 5669.96178560 -5608.51401559 entropy T*S EENTRO = 0.01327440 eigenvalues EBANDS = -597.73512836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37953686 eV energy without entropy = -91.39281126 energy(sigma->0) = -91.38396166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8320428E-01 (-0.1268363E-01) number of electron 49.9999985 magnetization augmentation part 2.0723615 magnetization Broyden mixing: rms(total) = 0.42229E-01 rms(broyden)= 0.42209E-01 rms(prec ) = 0.85982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 2.4553 1.0942 1.0942 1.6836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3040.69209359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46382140 PAW double counting = 5965.69143711 -5904.30033605 entropy T*S EENTRO = 0.01314594 eigenvalues EBANDS = -582.79510701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29633258 eV energy without entropy = -91.30947852 energy(sigma->0) = -91.30071456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9592153E-02 (-0.4330569E-02) number of electron 49.9999985 magnetization augmentation part 2.0625529 magnetization Broyden mixing: rms(total) = 0.29562E-01 rms(broyden)= 0.29551E-01 rms(prec ) = 0.52881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6556 2.5003 2.5003 0.9557 1.1607 1.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3050.76154501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85665215 PAW double counting = 5981.16382974 -5919.78515364 entropy T*S EENTRO = 0.01336560 eigenvalues EBANDS = -573.09668889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28674043 eV energy without entropy = -91.30010603 energy(sigma->0) = -91.29119563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4948114E-02 (-0.1269043E-02) number of electron 49.9999985 magnetization augmentation part 2.0697565 magnetization Broyden mixing: rms(total) = 0.15225E-01 rms(broyden)= 0.15217E-01 rms(prec ) = 0.30330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6958 2.8798 2.0308 2.0308 0.9444 1.1445 1.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3052.09293354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75733430 PAW double counting = 5894.73748202 -5833.31077532 entropy T*S EENTRO = 0.01336509 eigenvalues EBANDS = -571.71896071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29168854 eV energy without entropy = -91.30505363 energy(sigma->0) = -91.29614357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3168802E-02 (-0.2998576E-03) number of electron 49.9999985 magnetization augmentation part 2.0695946 magnetization Broyden mixing: rms(total) = 0.10483E-01 rms(broyden)= 0.10482E-01 rms(prec ) = 0.18444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8414 3.8786 2.5460 2.1474 1.1630 1.1630 0.9401 1.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3055.30924832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86797619 PAW double counting = 5919.88081142 -5858.45238996 entropy T*S EENTRO = 0.01332694 eigenvalues EBANDS = -568.61813323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29485735 eV energy without entropy = -91.30818429 energy(sigma->0) = -91.29929966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3941210E-02 (-0.2080344E-03) number of electron 49.9999984 magnetization augmentation part 2.0664422 magnetization Broyden mixing: rms(total) = 0.51425E-02 rms(broyden)= 0.51379E-02 rms(prec ) = 0.90398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8413 4.2257 2.3486 2.3486 1.4308 0.9524 1.0990 1.1627 1.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.05119167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88930350 PAW double counting = 5921.27844161 -5859.85278417 entropy T*S EENTRO = 0.01337282 eigenvalues EBANDS = -566.89874028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29879856 eV energy without entropy = -91.31217138 energy(sigma->0) = -91.30325616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3622484E-02 (-0.9352679E-04) number of electron 49.9999985 magnetization augmentation part 2.0681920 magnetization Broyden mixing: rms(total) = 0.32501E-02 rms(broyden)= 0.32474E-02 rms(prec ) = 0.53491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9733 5.7478 2.6868 2.3955 1.8084 1.1235 1.1235 0.9079 0.9829 0.9829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.24977568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87458461 PAW double counting = 5920.77381103 -5859.34562197 entropy T*S EENTRO = 0.01344114 eigenvalues EBANDS = -566.69165979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30242104 eV energy without entropy = -91.31586218 energy(sigma->0) = -91.30690142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1166491E-02 (-0.1842730E-04) number of electron 49.9999985 magnetization augmentation part 2.0675268 magnetization Broyden mixing: rms(total) = 0.24439E-02 rms(broyden)= 0.24432E-02 rms(prec ) = 0.37983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9098 6.0160 2.7438 2.0932 2.0932 1.1419 1.1419 0.9437 0.9437 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.48847317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88100765 PAW double counting = 5924.10697545 -5862.68145411 entropy T*S EENTRO = 0.01343352 eigenvalues EBANDS = -566.45787649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30358753 eV energy without entropy = -91.31702105 energy(sigma->0) = -91.30806537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.7649870E-03 (-0.1602420E-04) number of electron 49.9999985 magnetization augmentation part 2.0675556 magnetization Broyden mixing: rms(total) = 0.11442E-02 rms(broyden)= 0.11422E-02 rms(prec ) = 0.21410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0053 6.8286 3.2096 2.5260 2.0228 1.1648 1.1648 1.1903 0.9431 0.9431 1.0329 1.0329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.40236978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87374986 PAW double counting = 5920.69562933 -5859.26847358 entropy T*S EENTRO = 0.01339475 eigenvalues EBANDS = -566.53908271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30435252 eV energy without entropy = -91.31774727 energy(sigma->0) = -91.30881743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.6942686E-03 (-0.6686911E-05) number of electron 49.9999985 magnetization augmentation part 2.0674575 magnetization Broyden mixing: rms(total) = 0.13062E-02 rms(broyden)= 0.13061E-02 rms(prec ) = 0.17313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9914 7.1158 3.4839 2.5668 1.9671 1.8640 1.1482 1.1482 0.9397 0.9397 0.9478 0.9478 0.8282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.43188054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87506380 PAW double counting = 5922.13634284 -5860.70960845 entropy T*S EENTRO = 0.01339778 eigenvalues EBANDS = -566.51116184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30504679 eV energy without entropy = -91.31844457 energy(sigma->0) = -91.30951271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1821239E-03 (-0.1224937E-05) number of electron 49.9999985 magnetization augmentation part 2.0674425 magnetization Broyden mixing: rms(total) = 0.81893E-03 rms(broyden)= 0.81889E-03 rms(prec ) = 0.10951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1174 7.5548 4.3945 2.6098 2.6098 1.8913 1.0634 1.0634 1.1618 1.1618 1.1339 0.9641 0.9586 0.9586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.40798267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87403276 PAW double counting = 5920.86390890 -5859.43690341 entropy T*S EENTRO = 0.01340400 eigenvalues EBANDS = -566.53448811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30522891 eV energy without entropy = -91.31863291 energy(sigma->0) = -91.30969691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.1552870E-03 (-0.4039578E-05) number of electron 49.9999985 magnetization augmentation part 2.0673732 magnetization Broyden mixing: rms(total) = 0.47002E-03 rms(broyden)= 0.46898E-03 rms(prec ) = 0.61783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0282 7.5579 4.5038 2.5953 2.5953 1.8525 1.0607 1.0607 1.3258 1.1594 1.1594 0.9669 0.9669 0.9332 0.6574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.38351670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87302424 PAW double counting = 5919.90997780 -5858.48300055 entropy T*S EENTRO = 0.01341887 eigenvalues EBANDS = -566.55808749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30538420 eV energy without entropy = -91.31880307 energy(sigma->0) = -91.30985715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1249517E-04 (-0.3355970E-06) number of electron 49.9999985 magnetization augmentation part 2.0673793 magnetization Broyden mixing: rms(total) = 0.36476E-03 rms(broyden)= 0.36473E-03 rms(prec ) = 0.46934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0135 7.6975 4.5567 2.5928 2.5928 1.8727 1.1505 1.1505 1.4401 1.1367 1.1367 1.0425 1.0425 0.9692 0.9692 0.8528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.38802084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87318339 PAW double counting = 5920.14825131 -5858.72133998 entropy T*S EENTRO = 0.01341323 eigenvalues EBANDS = -566.55368342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30539669 eV energy without entropy = -91.31880993 energy(sigma->0) = -91.30986777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.1651665E-04 (-0.4626364E-06) number of electron 49.9999985 magnetization augmentation part 2.0674012 magnetization Broyden mixing: rms(total) = 0.12316E-03 rms(broyden)= 0.12247E-03 rms(prec ) = 0.16423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0482 7.9326 4.9104 2.9441 2.5297 2.1497 1.9552 1.1494 1.1494 1.1405 1.1405 1.0030 1.0030 0.9689 0.9689 0.9127 0.9127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.39426800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87349656 PAW double counting = 5920.28036959 -5858.85350519 entropy T*S EENTRO = 0.01340679 eigenvalues EBANDS = -566.54771259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30541321 eV energy without entropy = -91.31882000 energy(sigma->0) = -91.30988214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.6138028E-05 (-0.1034778E-06) number of electron 49.9999985 magnetization augmentation part 2.0674012 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.68764842 -Hartree energ DENC = -3057.39495408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87357679 PAW double counting = 5920.33056992 -5858.90376361 entropy T*S EENTRO = 0.01340840 eigenvalues EBANDS = -566.54705639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30541935 eV energy without entropy = -91.31882775 energy(sigma->0) = -91.30988881 -------------------------------------------------------------------------------------------------------- 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 -79.6794 2 -79.6942 3 -79.7399 4 -79.7333 5 -93.1179 6 -93.1068 7 -93.1650 8 -93.1619 9 -39.6920 10 -39.6272 11 -39.6531 12 -39.5837 13 -39.7489 14 -39.6683 15 -40.4563 16 -39.6609 17 -39.6722 18 -40.4584 E-fermi : -5.6501 XC(G=0): -2.5840 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3155 2.00000 2 -23.8058 2.00000 3 -23.7619 2.00000 4 -23.2406 2.00000 5 -14.3185 2.00000 6 -13.2198 2.00000 7 -12.9633 2.00000 8 -11.1050 2.00000 9 -10.2850 2.00000 10 -9.5758 2.00000 11 -9.2655 2.00000 12 -9.2291 2.00000 13 -9.1962 2.00000 14 -9.0604 2.00000 15 -8.7255 2.00000 16 -8.6421 2.00000 17 -8.2041 2.00000 18 -7.6157 2.00000 19 -7.4196 2.00000 20 -7.2666 2.00000 21 -7.0909 2.00000 22 -6.8414 2.00000 23 -6.1543 2.00211 24 -6.1430 2.00271 25 -5.8139 1.98949 26 0.1681 0.00000 27 0.3598 0.00000 28 0.5523 0.00000 29 0.5919 0.00000 30 0.8255 0.00000 31 1.2955 0.00000 32 1.3780 0.00000 33 1.5235 0.00000 34 1.5697 0.00000 35 1.8228 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3160 2.00000 2 -23.8063 2.00000 3 -23.7624 2.00000 4 -23.2410 2.00000 5 -14.3187 2.00000 6 -13.2201 2.00000 7 -12.9638 2.00000 8 -11.1056 2.00000 9 -10.2835 2.00000 10 -9.5771 2.00000 11 -9.2654 2.00000 12 -9.2297 2.00000 13 -9.1983 2.00000 14 -9.0610 2.00000 15 -8.7247 2.00000 16 -8.6429 2.00000 17 -8.2042 2.00000 18 -7.6168 2.00000 19 -7.4204 2.00000 20 -7.2675 2.00000 21 -7.0919 2.00000 22 -6.8426 2.00000 23 -6.1551 2.00207 24 -6.1405 2.00286 25 -5.8196 2.00249 26 0.3055 0.00000 27 0.3252 0.00000 28 0.5561 0.00000 29 0.7426 0.00000 30 0.8141 0.00000 31 0.9191 0.00000 32 1.3991 0.00000 33 1.4753 0.00000 34 1.5504 0.00000 35 1.7935 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3159 2.00000 2 -23.8063 2.00000 3 -23.7623 2.00000 4 -23.2411 2.00000 5 -14.3181 2.00000 6 -13.2203 2.00000 7 -12.9656 2.00000 8 -11.1036 2.00000 9 -10.2318 2.00000 10 -9.6390 2.00000 11 -9.4601 2.00000 12 -9.2194 2.00000 13 -9.1564 2.00000 14 -8.8766 2.00000 15 -8.7250 2.00000 16 -8.6455 2.00000 17 -8.2154 2.00000 18 -7.6195 2.00000 19 -7.4219 2.00000 20 -7.2587 2.00000 21 -7.0911 2.00000 22 -6.8715 2.00000 23 -6.1569 2.00199 24 -6.1414 2.00280 25 -5.8121 1.98513 26 0.2520 0.00000 27 0.3819 0.00000 28 0.4940 0.00000 29 0.6464 0.00000 30 0.9533 0.00000 31 1.0906 0.00000 32 1.4085 0.00000 33 1.5906 0.00000 34 1.6414 0.00000 35 1.8097 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3159 2.00000 2 -23.8063 2.00000 3 -23.7624 2.00000 4 -23.2410 2.00000 5 -14.3187 2.00000 6 -13.2202 2.00000 7 -12.9636 2.00000 8 -11.1055 2.00000 9 -10.2849 2.00000 10 -9.5764 2.00000 11 -9.2660 2.00000 12 -9.2297 2.00000 13 -9.1964 2.00000 14 -9.0613 2.00000 15 -8.7262 2.00000 16 -8.6419 2.00000 17 -8.2050 2.00000 18 -7.6165 2.00000 19 -7.4203 2.00000 20 -7.2668 2.00000 21 -7.0908 2.00000 22 -6.8421 2.00000 23 -6.1570 2.00198 24 -6.1428 2.00272 25 -5.8159 1.99419 26 0.2687 0.00000 27 0.4560 0.00000 28 0.5633 0.00000 29 0.6836 0.00000 30 0.7294 0.00000 31 0.8462 0.00000 32 1.3733 0.00000 33 1.5620 0.00000 34 1.6986 0.00000 35 1.8261 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3160 2.00000 2 -23.8062 2.00000 3 -23.7623 2.00000 4 -23.2410 2.00000 5 -14.3180 2.00000 6 -13.2203 2.00000 7 -12.9657 2.00000 8 -11.1035 2.00000 9 -10.2298 2.00000 10 -9.6392 2.00000 11 -9.4608 2.00000 12 -9.2208 2.00000 13 -9.1572 2.00000 14 -8.8755 2.00000 15 -8.7239 2.00000 16 -8.6459 2.00000 17 -8.2150 2.00000 18 -7.6198 2.00000 19 -7.4221 2.00000 20 -7.2589 2.00000 21 -7.0917 2.00000 22 -6.8714 2.00000 23 -6.1571 2.00198 24 -6.1382 2.00300 25 -5.8170 1.99675 26 0.3308 0.00000 27 0.4608 0.00000 28 0.5504 0.00000 29 0.6177 0.00000 30 0.9585 0.00000 31 1.0431 0.00000 32 1.3202 0.00000 33 1.4372 0.00000 34 1.5691 0.00000 35 1.6766 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3158 2.00000 2 -23.8063 2.00000 3 -23.7625 2.00000 4 -23.2409 2.00000 5 -14.3180 2.00000 6 -13.2203 2.00000 7 -12.9657 2.00000 8 -11.1036 2.00000 9 -10.2314 2.00000 10 -9.6391 2.00000 11 -9.4602 2.00000 12 -9.2194 2.00000 13 -9.1568 2.00000 14 -8.8762 2.00000 15 -8.7252 2.00000 16 -8.6450 2.00000 17 -8.2157 2.00000 18 -7.6194 2.00000 19 -7.4217 2.00000 20 -7.2579 2.00000 21 -7.0905 2.00000 22 -6.8716 2.00000 23 -6.1588 2.00190 24 -6.1406 2.00286 25 -5.8135 1.98849 26 0.3239 0.00000 27 0.3730 0.00000 28 0.5668 0.00000 29 0.7217 0.00000 30 0.9470 0.00000 31 1.0575 0.00000 32 1.3379 0.00000 33 1.4465 0.00000 34 1.5335 0.00000 35 1.6979 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3159 2.00000 2 -23.8063 2.00000 3 -23.7624 2.00000 4 -23.2410 2.00000 5 -14.3186 2.00000 6 -13.2201 2.00000 7 -12.9638 2.00000 8 -11.1057 2.00000 9 -10.2832 2.00000 10 -9.5774 2.00000 11 -9.2653 2.00000 12 -9.2299 2.00000 13 -9.1980 2.00000 14 -9.0614 2.00000 15 -8.7249 2.00000 16 -8.6424 2.00000 17 -8.2047 2.00000 18 -7.6166 2.00000 19 -7.4203 2.00000 20 -7.2669 2.00000 21 -7.0912 2.00000 22 -6.8427 2.00000 23 -6.1569 2.00199 24 -6.1395 2.00292 25 -5.8210 2.00550 26 0.3018 0.00000 27 0.3743 0.00000 28 0.6076 0.00000 29 0.8010 0.00000 30 0.8882 0.00000 31 0.9517 0.00000 32 1.1472 0.00000 33 1.5002 0.00000 34 1.6453 0.00000 35 1.7233 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3155 2.00000 2 -23.8060 2.00000 3 -23.7620 2.00000 4 -23.2405 2.00000 5 -14.3179 2.00000 6 -13.2201 2.00000 7 -12.9655 2.00000 8 -11.1032 2.00000 9 -10.2294 2.00000 10 -9.6387 2.00000 11 -9.4605 2.00000 12 -9.2204 2.00000 13 -9.1572 2.00000 14 -8.8750 2.00000 15 -8.7239 2.00000 16 -8.6450 2.00000 17 -8.2151 2.00000 18 -7.6192 2.00000 19 -7.4213 2.00000 20 -7.2575 2.00000 21 -7.0907 2.00000 22 -6.8707 2.00000 23 -6.1585 2.00192 24 -6.1368 2.00310 25 -5.8180 1.99906 26 0.3518 0.00000 27 0.4411 0.00000 28 0.5573 0.00000 29 0.6683 0.00000 30 1.0684 0.00000 31 1.2123 0.00000 32 1.3049 0.00000 33 1.4629 0.00000 34 1.5823 0.00000 35 1.6260 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 13.678 -16.759 -0.044 -0.017 0.005 0.056 0.021 -0.006 -16.759 20.565 0.057 0.021 -0.006 -0.071 -0.027 0.008 -0.044 0.057 -10.250 0.012 -0.036 12.661 -0.016 0.048 -0.017 0.021 0.012 -10.248 0.063 -0.016 12.659 -0.084 0.005 -0.006 -0.036 0.063 -10.343 0.048 -0.084 12.786 0.056 -0.071 12.661 -0.016 0.048 -15.559 0.022 -0.064 0.021 -0.027 -0.016 12.659 -0.084 0.022 -15.556 0.114 -0.006 0.008 0.048 -0.084 12.786 -0.064 0.114 -15.727 total augmentation occupancy for first ion, spin component: 1 3.010 0.573 0.157 0.057 -0.017 0.064 0.023 -0.007 0.573 0.140 0.145 0.054 -0.016 0.029 0.011 -0.003 0.157 0.145 2.265 -0.026 0.072 0.282 -0.017 0.049 0.057 0.054 -0.026 2.286 -0.115 -0.017 0.284 -0.085 -0.017 -0.016 0.072 -0.115 2.466 0.049 -0.085 0.413 0.064 0.029 0.282 -0.017 0.049 0.039 -0.005 0.014 0.023 0.011 -0.017 0.284 -0.085 -0.005 0.041 -0.024 -0.007 -0.003 0.049 -0.085 0.413 0.014 -0.024 0.077 ------------------------ 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 236.24345 1325.02403 -471.58189 -130.40215 -142.16776 -684.02503 Hartree 911.79301 1753.79640 391.80432 -87.57239 -87.06335 -442.39365 E(xc) -204.61135 -203.96800 -204.97153 -0.10651 -0.17824 -0.61240 Local -1725.41013 -3635.32172 -512.06686 214.80188 221.79660 1102.81649 n-local 15.00284 13.30987 15.47117 0.66566 0.07072 0.46548 augment 7.58482 7.01473 8.10178 0.06981 0.22123 0.76332 Kinetic 749.07159 730.00784 762.79107 2.43748 7.65013 23.31905 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7927038 -2.6037869 -2.9188693 -0.1062319 0.3293309 0.3332586 in kB -4.4744068 -4.1717283 -4.6765462 -0.1702023 0.5276465 0.5339393 external PRESSURE = -4.4408938 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 ----------------------------------------------------------------------------------------------- -.476E+02 0.189E+03 0.477E+02 0.495E+02 -.207E+03 -.546E+02 -.199E+01 0.182E+02 0.693E+01 -.262E-04 0.653E-04 -.704E-05 -.154E+03 -.493E+02 0.978E+02 0.162E+03 0.520E+02 -.102E+03 -.754E+01 -.260E+01 0.452E+01 -.834E-04 0.153E-03 -.758E-04 0.955E+02 0.425E+02 -.172E+03 -.948E+02 -.455E+02 0.188E+03 -.650E+00 0.320E+01 -.156E+02 -.131E-03 0.971E-04 -.254E-03 0.120E+03 -.150E+03 0.616E+02 -.136E+03 0.160E+03 -.736E+02 0.160E+02 -.998E+01 0.119E+02 0.512E-03 0.782E-04 0.130E-03 0.105E+03 0.140E+03 -.338E+02 -.107E+03 -.143E+03 0.339E+02 0.269E+01 0.260E+01 -.268E+00 0.977E-04 -.375E-03 -.172E-03 -.168E+03 0.770E+02 0.454E+02 0.171E+03 -.781E+02 -.456E+02 -.335E+01 0.125E+01 0.233E+00 -.193E-03 0.251E-03 -.468E-04 0.108E+03 -.909E+02 -.126E+03 -.110E+03 0.931E+02 0.129E+03 0.123E+01 -.227E+01 -.257E+01 0.115E-04 0.415E-03 0.916E-04 -.672E+02 -.148E+03 0.887E+02 0.687E+02 0.151E+03 -.900E+02 -.141E+01 -.310E+01 0.118E+01 0.106E-03 -.187E-03 0.106E-05 0.792E+01 0.363E+02 -.385E+02 -.783E+01 -.385E+02 0.410E+02 -.392E-01 0.216E+01 -.243E+01 -.155E-04 -.281E-04 -.368E-04 0.431E+02 0.207E+02 0.269E+02 -.455E+02 -.213E+02 -.291E+02 0.230E+01 0.577E+00 0.213E+01 0.556E-04 -.119E-04 0.466E-04 -.286E+02 0.215E+02 0.428E+02 0.296E+02 -.227E+02 -.457E+02 -.110E+01 0.106E+01 0.282E+01 -.223E-04 0.995E-05 0.687E-05 -.453E+02 0.105E+02 -.275E+02 0.475E+02 -.106E+02 0.298E+02 -.219E+01 0.205E+00 -.230E+01 -.509E-04 0.205E-04 -.246E-04 0.504E+02 -.147E+02 -.126E+02 -.536E+02 0.152E+02 0.126E+02 0.317E+01 -.481E+00 -.114E+00 0.603E-04 0.258E-05 0.550E-04 -.858E+01 -.266E+02 -.480E+02 0.101E+02 0.280E+02 0.506E+02 -.147E+01 -.144E+01 -.245E+01 -.296E-04 0.272E-04 -.784E-05 -.305E+00 -.801E+01 0.201E+02 0.229E+01 0.105E+02 -.237E+02 -.205E+01 -.261E+01 0.372E+01 0.227E-04 -.226E-04 0.432E-04 0.135E+01 -.233E+02 0.496E+02 -.193E+01 0.241E+02 -.526E+02 0.523E+00 -.868E+00 0.302E+01 0.323E-04 0.322E-05 0.428E-04 -.345E+02 -.380E+02 -.117E+02 0.364E+02 0.401E+02 0.132E+02 -.195E+01 -.207E+01 -.144E+01 -.913E-04 -.384E-04 -.491E-04 0.180E+02 0.486E+01 -.159E+02 -.200E+02 -.743E+01 0.194E+02 0.206E+01 0.265E+01 -.370E+01 0.572E-04 0.197E-04 -.469E-05 ----------------------------------------------------------------------------------------------- -.426E+01 -.649E+01 -.561E+01 -.959E-13 0.169E-13 -.355E-14 0.423E+01 0.649E+01 0.559E+01 0.312E-03 0.479E-03 -.261E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.81233 2.03901 5.02899 -0.061567 0.031334 0.026360 5.72209 4.49712 4.33185 -0.059407 0.157538 -0.002103 3.16476 3.56853 6.55813 0.037288 0.175898 0.034550 3.50985 5.83169 5.09090 -0.033521 -0.025907 -0.055048 3.39513 2.09998 5.86530 0.021261 0.039678 -0.132242 6.11084 2.92434 4.55301 0.074723 0.085185 0.034534 2.88973 5.18597 6.47321 0.031365 -0.051765 0.054752 4.96291 5.95235 4.32491 0.123445 -0.208366 -0.161970 3.41651 1.11536 6.96818 0.050716 -0.092172 0.045865 2.31718 1.83382 4.88091 -0.116418 -0.035436 -0.000648 6.61592 2.41868 3.25270 -0.037683 -0.136692 -0.005998 7.13795 2.83108 5.62303 0.077121 0.020444 0.009165 1.42381 5.41383 6.51427 -0.023084 0.052837 -0.109903 3.57180 5.84529 7.61420 0.024056 -0.044898 0.140196 3.39407 9.14323 4.87456 -0.063829 -0.083079 0.095959 4.71234 6.35886 2.91489 -0.058454 -0.016326 0.063191 5.86030 6.92184 5.00574 -0.056449 0.048620 0.096568 3.08335 8.74420 5.43580 0.070436 0.083108 -0.133228 ----------------------------------------------------------------------------------- total drift: -0.025902 0.004013 -0.019457 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3054193472 eV energy without entropy= -91.3188277493 energy(sigma->0) = -91.30988881 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.973 0.005 4.214 2 1.230 2.988 0.004 4.222 3 1.234 2.979 0.005 4.218 4 1.238 2.967 0.005 4.211 5 0.673 0.957 0.308 1.938 6 0.671 0.957 0.312 1.940 7 0.673 0.958 0.306 1.937 8 0.671 0.953 0.306 1.930 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.531 User time (sec): 157.296 System time (sec): 1.236 Elapsed time (sec): 158.828 Maximum memory used (kb): 888236. Average memory used (kb): N/A Minor page faults: 143618 Major page faults: 0 Voluntary context switches: 4309