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 02:27:04 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 0.468 0.241 0.482- 5 1.64 6 1.64 2 0.537 0.478 0.374- 6 1.64 8 1.65 3 0.327 0.371 0.671- 5 1.64 7 1.64 4 0.275 0.629 0.600- 18 0.97 7 1.65 5 0.330 0.242 0.570- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.593 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.261 0.514 0.718- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.537 0.643 0.374- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.328 0.119 0.653- 5 1.49 10 0.212 0.247 0.479- 5 1.49 11 0.660 0.261 0.321- 6 1.49 12 0.684 0.361 0.546- 6 1.49 13 0.116 0.495 0.739- 7 1.48 14 0.333 0.556 0.842- 7 1.49 15 0.399 0.692 0.345- 8 1.49 16 0.631 0.692 0.269- 8 1.49 17 0.581 0.695 0.507- 8 1.50 18 0.340 0.700 0.609- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467683030 0.241176730 0.481848730 0.537055720 0.477980990 0.373917830 0.327301550 0.371368790 0.671237850 0.274850990 0.629420340 0.600048050 0.329617280 0.242066300 0.570448160 0.592749990 0.334917980 0.431262430 0.261243890 0.514412800 0.718200300 0.536636980 0.642526130 0.373717170 0.327972970 0.118612340 0.652973380 0.212240760 0.247355220 0.478983250 0.659646230 0.261366480 0.320867760 0.683934330 0.360612010 0.546376740 0.115617540 0.495204150 0.738847620 0.332582820 0.556142300 0.842213500 0.399259910 0.692476490 0.344746970 0.630870030 0.691846810 0.269079370 0.580949050 0.694583110 0.507367960 0.339873040 0.700449010 0.608920950 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) 0.46768303 0.24117673 0.48184873 0.53705572 0.47798099 0.37391783 0.32730155 0.37136879 0.67123785 0.27485099 0.62942034 0.60004805 0.32961728 0.24206630 0.57044816 0.59274999 0.33491798 0.43126243 0.26124389 0.51441280 0.71820030 0.53663698 0.64252613 0.37371717 0.32797297 0.11861234 0.65297338 0.21224076 0.24735522 0.47898325 0.65964623 0.26136648 0.32086776 0.68393433 0.36061201 0.54637674 0.11561754 0.49520415 0.73884762 0.33258282 0.55614230 0.84221350 0.39925991 0.69247649 0.34474697 0.63087003 0.69184681 0.26907937 0.58094905 0.69458311 0.50736796 0.33987304 0.70044901 0.60892095 position of ions in cartesian coordinates (Angst): 4.67683030 2.41176730 4.81848730 5.37055720 4.77980990 3.73917830 3.27301550 3.71368790 6.71237850 2.74850990 6.29420340 6.00048050 3.29617280 2.42066300 5.70448160 5.92749990 3.34917980 4.31262430 2.61243890 5.14412800 7.18200300 5.36636980 6.42526130 3.73717170 3.27972970 1.18612340 6.52973380 2.12240760 2.47355220 4.78983250 6.59646230 2.61366480 3.20867760 6.83934330 3.60612010 5.46376740 1.15617540 4.95204150 7.38847620 3.32582820 5.56142300 8.42213500 3.99259910 6.92476490 3.44746970 6.30870030 6.91846810 2.69079370 5.80949050 6.94583110 5.07367960 3.39873040 7.00449010 6.08920950 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 Maximum index for augmentation-charges 4057 (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 : 632 total energy-change (2. order) : 0.3646963E+03 (-0.1432955E+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 = 891.83098061 -Hartree energ DENC = -2685.96909916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88838205 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00122742 eigenvalues EBANDS = -273.78003453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.69627437 eV energy without entropy = 364.69504695 energy(sigma->0) = 364.69586523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3607656E+03 (-0.3463114E+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 = 891.83098061 -Hartree energ DENC = -2685.96909916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88838205 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00297489 eigenvalues EBANDS = -634.54734770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.93070868 eV energy without entropy = 3.92773379 energy(sigma->0) = 3.92971705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9952817E+02 (-0.9919542E+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 = 891.83098061 -Hartree energ DENC = -2685.96909916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88838205 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01952646 eigenvalues EBANDS = -734.09207074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59746279 eV energy without entropy = -95.61698925 energy(sigma->0) = -95.60397161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4616659E+01 (-0.4605465E+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 = 891.83098061 -Hartree energ DENC = -2685.96909916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88838205 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02640623 eigenvalues EBANDS = -738.71560945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21412173 eV energy without entropy = -100.24052797 energy(sigma->0) = -100.22292381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8893493E-01 (-0.8889356E-01) number of electron 50.0000111 magnetization augmentation part 2.6742431 magnetization Broyden mixing: rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01 rms(prec ) = 0.27347E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2685.96909916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88838205 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02595044 eigenvalues EBANDS = -738.80408858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30305666 eV energy without entropy = -100.32900710 energy(sigma->0) = -100.31170681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8628017E+01 (-0.3094643E+01) number of electron 50.0000098 magnetization augmentation part 2.1129025 magnetization Broyden mixing: rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01 rms(prec ) = 0.13044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 1.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2789.10687380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64483336 PAW double counting = 3107.16289684 -3045.58034501 entropy T*S EENTRO = 0.02145055 eigenvalues EBANDS = -632.28313328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67503953 eV energy without entropy = -91.69649008 energy(sigma->0) = -91.68218971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8182290E+00 (-0.1846699E+00) number of electron 50.0000097 magnetization augmentation part 2.0244628 magnetization Broyden mixing: rms(total) = 0.48334E+00 rms(broyden)= 0.48327E+00 rms(prec ) = 0.59038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 1.1435 1.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2815.50227940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74042609 PAW double counting = 4740.22525929 -4678.75889224 entropy T*S EENTRO = 0.02002579 eigenvalues EBANDS = -607.04748182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85681049 eV energy without entropy = -90.87683628 energy(sigma->0) = -90.86348575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3834725E+00 (-0.5551888E-01) number of electron 50.0000097 magnetization augmentation part 2.0477735 magnetization Broyden mixing: rms(total) = 0.16942E+00 rms(broyden)= 0.16941E+00 rms(prec ) = 0.23127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2064 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2830.46372569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96803642 PAW double counting = 5445.77482547 -5384.31059569 entropy T*S EENTRO = 0.01896745 eigenvalues EBANDS = -592.92697775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47333800 eV energy without entropy = -90.49230544 energy(sigma->0) = -90.47966048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8909502E-01 (-0.1398523E-01) number of electron 50.0000097 magnetization augmentation part 2.0512453 magnetization Broyden mixing: rms(total) = 0.43281E-01 rms(broyden)= 0.43258E-01 rms(prec ) = 0.86664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 2.3689 1.1080 1.1080 1.4808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2846.73065260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01055360 PAW double counting = 5759.12909413 -5697.72151528 entropy T*S EENTRO = 0.01868886 eigenvalues EBANDS = -577.55654350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38424297 eV energy without entropy = -90.40293184 energy(sigma->0) = -90.39047259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6026166E-02 (-0.4817778E-02) number of electron 50.0000097 magnetization augmentation part 2.0402248 magnetization Broyden mixing: rms(total) = 0.32434E-01 rms(broyden)= 0.32421E-01 rms(prec ) = 0.55011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 2.2628 2.2628 0.9020 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2855.65618531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38146455 PAW double counting = 5793.33090614 -5731.93754002 entropy T*S EENTRO = 0.01835358 eigenvalues EBANDS = -568.98134756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37821681 eV energy without entropy = -90.39657039 energy(sigma->0) = -90.38433467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3493016E-02 (-0.7067479E-03) number of electron 50.0000097 magnetization augmentation part 2.0420030 magnetization Broyden mixing: rms(total) = 0.15411E-01 rms(broyden)= 0.15410E-01 rms(prec ) = 0.34142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 2.6857 1.9462 1.0851 1.0851 1.2292 1.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2856.69926167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33676868 PAW double counting = 5743.27057098 -5681.84567106 entropy T*S EENTRO = 0.01828437 eigenvalues EBANDS = -567.92853293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38170982 eV energy without entropy = -90.39999420 energy(sigma->0) = -90.38780461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3404877E-02 (-0.7992376E-03) number of electron 50.0000097 magnetization augmentation part 2.0469407 magnetization Broyden mixing: rms(total) = 0.13559E-01 rms(broyden)= 0.13547E-01 rms(prec ) = 0.24096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 2.6400 2.6400 0.9608 1.1369 1.1369 1.0835 1.0835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2859.09360510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40228408 PAW double counting = 5739.09162608 -5677.65168244 entropy T*S EENTRO = 0.01823158 eigenvalues EBANDS = -565.61810071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38511470 eV energy without entropy = -90.40334628 energy(sigma->0) = -90.39119189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.2775745E-02 (-0.1734485E-03) number of electron 50.0000097 magnetization augmentation part 2.0457155 magnetization Broyden mixing: rms(total) = 0.81475E-02 rms(broyden)= 0.81461E-02 rms(prec ) = 0.15318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6561 3.3550 2.5565 2.0917 0.9324 1.0875 1.0875 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2859.99329126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38563871 PAW double counting = 5718.04846010 -5656.60524835 entropy T*S EENTRO = 0.01816779 eigenvalues EBANDS = -564.70774925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38789045 eV energy without entropy = -90.40605824 energy(sigma->0) = -90.39394638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2999352E-02 (-0.1336341E-03) number of electron 50.0000097 magnetization augmentation part 2.0443340 magnetization Broyden mixing: rms(total) = 0.59253E-02 rms(broyden)= 0.59225E-02 rms(prec ) = 0.94617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7105 4.3726 2.4162 2.4162 1.1362 1.1362 1.0478 0.8929 0.9884 0.9884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2861.49225383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42455343 PAW double counting = 5730.21799053 -5668.77552636 entropy T*S EENTRO = 0.01808233 eigenvalues EBANDS = -563.24986770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39088980 eV energy without entropy = -90.40897213 energy(sigma->0) = -90.39691724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2269425E-02 (-0.4015212E-04) number of electron 50.0000097 magnetization augmentation part 2.0433041 magnetization Broyden mixing: rms(total) = 0.44395E-02 rms(broyden)= 0.44382E-02 rms(prec ) = 0.66275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7789 5.2062 2.6728 2.3049 1.4979 1.0518 1.0518 1.0796 1.0796 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2862.04855272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43944858 PAW double counting = 5735.53210895 -5674.09287396 entropy T*S EENTRO = 0.01808183 eigenvalues EBANDS = -562.70750371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39315922 eV energy without entropy = -90.41124105 energy(sigma->0) = -90.39918650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1460335E-02 (-0.6567945E-04) number of electron 50.0000097 magnetization augmentation part 2.0451444 magnetization Broyden mixing: rms(total) = 0.31353E-02 rms(broyden)= 0.31314E-02 rms(prec ) = 0.44675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 5.9002 2.9767 2.6480 1.8092 1.0203 1.0203 1.1478 1.1478 1.1826 0.9317 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2861.95974361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42300710 PAW double counting = 5729.41427519 -5667.97059742 entropy T*S EENTRO = 0.01807719 eigenvalues EBANDS = -562.78576982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39461956 eV energy without entropy = -90.41269675 energy(sigma->0) = -90.40064529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8517099E-03 (-0.1365254E-04) number of electron 50.0000097 magnetization augmentation part 2.0452511 magnetization Broyden mixing: rms(total) = 0.22682E-02 rms(broyden)= 0.22678E-02 rms(prec ) = 0.28865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8767 6.5106 3.1115 2.4863 2.1545 1.0263 1.0263 1.1305 1.1305 1.0925 0.9043 0.9737 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2862.03321021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42314858 PAW double counting = 5731.70579642 -5670.26225692 entropy T*S EENTRO = 0.01806176 eigenvalues EBANDS = -562.71314271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39547127 eV energy without entropy = -90.41353303 energy(sigma->0) = -90.40149186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1984368E-03 (-0.6240072E-05) number of electron 50.0000097 magnetization augmentation part 2.0449675 magnetization Broyden mixing: rms(total) = 0.97608E-03 rms(broyden)= 0.97512E-03 rms(prec ) = 0.13233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8947 6.7341 3.3129 2.3874 2.3874 1.4800 1.0428 1.0428 1.1601 1.1601 1.0683 1.0683 0.8935 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2862.00054387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42101651 PAW double counting = 5731.80526840 -5670.36175546 entropy T*S EENTRO = 0.01805938 eigenvalues EBANDS = -562.74384647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39566970 eV energy without entropy = -90.41372908 energy(sigma->0) = -90.40168950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.1674247E-03 (-0.2599499E-05) number of electron 50.0000097 magnetization augmentation part 2.0446768 magnetization Broyden mixing: rms(total) = 0.30823E-03 rms(broyden)= 0.30731E-03 rms(prec ) = 0.51099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9446 7.3633 4.0511 2.6482 2.3370 1.7451 1.0260 1.0260 1.1118 1.1118 1.0570 1.0570 0.9535 0.8683 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2862.01124543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42213090 PAW double counting = 5733.20120637 -5671.75809660 entropy T*S EENTRO = 0.01804780 eigenvalues EBANDS = -562.73401198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39583713 eV energy without entropy = -90.41388493 energy(sigma->0) = -90.40185306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5308095E-04 (-0.5795854E-06) number of electron 50.0000097 magnetization augmentation part 2.0446014 magnetization Broyden mixing: rms(total) = 0.48251E-03 rms(broyden)= 0.48242E-03 rms(prec ) = 0.60515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9291 7.4990 4.1327 2.6207 2.0566 2.0566 1.0846 1.0846 1.1257 1.1257 1.1753 1.1753 1.0140 0.9153 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2862.01056998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42225981 PAW double counting = 5733.50690049 -5672.06388517 entropy T*S EENTRO = 0.01804889 eigenvalues EBANDS = -562.73477607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39589021 eV energy without entropy = -90.41393910 energy(sigma->0) = -90.40190651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.3148990E-04 (-0.4670556E-06) number of electron 50.0000097 magnetization augmentation part 2.0445622 magnetization Broyden mixing: rms(total) = 0.47889E-03 rms(broyden)= 0.47881E-03 rms(prec ) = 0.60668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9739 7.7240 4.4344 2.6553 2.4245 2.4245 1.7118 1.0344 1.0344 1.1269 1.1269 1.0583 1.0583 0.9941 0.9941 0.8900 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2862.01163423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42255071 PAW double counting = 5732.93610104 -5671.49330461 entropy T*S EENTRO = 0.01805647 eigenvalues EBANDS = -562.73382289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39592170 eV energy without entropy = -90.41397817 energy(sigma->0) = -90.40194053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.2010591E-04 (-0.4598156E-06) number of electron 50.0000097 magnetization augmentation part 2.0446347 magnetization Broyden mixing: rms(total) = 0.30389E-03 rms(broyden)= 0.30380E-03 rms(prec ) = 0.38109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9519 7.7524 4.6492 2.8124 2.8124 2.1517 1.8155 1.0840 1.0840 1.0612 1.0612 1.1170 1.1170 1.0149 1.0149 0.9130 0.8609 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2861.99329414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42160313 PAW double counting = 5732.14838542 -5670.70539979 entropy T*S EENTRO = 0.01805620 eigenvalues EBANDS = -562.75142443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39594181 eV energy without entropy = -90.41399800 energy(sigma->0) = -90.40196054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2071079E-05 (-0.3364364E-06) number of electron 50.0000097 magnetization augmentation part 2.0446347 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.83098061 -Hartree energ DENC = -2861.98731978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42123677 PAW double counting = 5732.04932434 -5670.60621790 entropy T*S EENTRO = 0.01805189 eigenvalues EBANDS = -562.75715102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39594388 eV energy without entropy = -90.41399577 energy(sigma->0) = -90.40196117 -------------------------------------------------------------------------------------------------------- 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 -79.6554 2 -79.6646 3 -79.6546 4 -79.6578 5 -93.0955 6 -93.0893 7 -92.9993 8 -92.7675 9 -39.6675 10 -39.6346 11 -39.6407 12 -39.6185 13 -39.5723 14 -39.6666 15 -39.6809 16 -39.6690 17 -39.7624 18 -44.0399 E-fermi : -5.7630 XC(G=0): -2.6543 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2243 2.00000 2 -24.0108 2.00000 3 -23.6579 2.00000 4 -23.3300 2.00000 5 -14.0692 2.00000 6 -13.4213 2.00000 7 -12.6049 2.00000 8 -11.5711 2.00000 9 -10.5214 2.00000 10 -9.8135 2.00000 11 -9.4351 2.00000 12 -9.3397 2.00000 13 -8.9637 2.00000 14 -8.5916 2.00000 15 -8.4835 2.00000 16 -8.1882 2.00000 17 -7.8670 2.00000 18 -7.6092 2.00000 19 -7.1012 2.00000 20 -6.8892 2.00000 21 -6.7609 2.00000 22 -6.4748 2.00001 23 -6.3769 2.00013 24 -6.1396 2.02289 25 -5.9216 1.97641 26 -0.0061 0.00000 27 0.0725 0.00000 28 0.5733 0.00000 29 0.6273 0.00000 30 0.7146 0.00000 31 1.1676 0.00000 32 1.3788 0.00000 33 1.5248 0.00000 34 1.5825 0.00000 35 1.7624 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2249 2.00000 2 -24.0113 2.00000 3 -23.6583 2.00000 4 -23.3305 2.00000 5 -14.0694 2.00000 6 -13.4216 2.00000 7 -12.6054 2.00000 8 -11.5715 2.00000 9 -10.5208 2.00000 10 -9.8137 2.00000 11 -9.4373 2.00000 12 -9.3403 2.00000 13 -8.9636 2.00000 14 -8.5922 2.00000 15 -8.4832 2.00000 16 -8.1881 2.00000 17 -7.8680 2.00000 18 -7.6097 2.00000 19 -7.1039 2.00000 20 -6.8904 2.00000 21 -6.7620 2.00000 22 -6.4758 2.00001 23 -6.3788 2.00012 24 -6.1342 2.02474 25 -5.9268 1.98953 26 0.0783 0.00000 27 0.1252 0.00000 28 0.5366 0.00000 29 0.6773 0.00000 30 0.7610 0.00000 31 0.9269 0.00000 32 1.3067 0.00000 33 1.4387 0.00000 34 1.6537 0.00000 35 1.7388 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2249 2.00000 2 -24.0113 2.00000 3 -23.6583 2.00000 4 -23.3305 2.00000 5 -14.0688 2.00000 6 -13.4214 2.00000 7 -12.6071 2.00000 8 -11.5719 2.00000 9 -10.5182 2.00000 10 -9.8134 2.00000 11 -9.4351 2.00000 12 -9.3441 2.00000 13 -8.9634 2.00000 14 -8.5914 2.00000 15 -8.4869 2.00000 16 -8.1900 2.00000 17 -7.8694 2.00000 18 -7.6085 2.00000 19 -7.1015 2.00000 20 -6.8887 2.00000 21 -6.7585 2.00000 22 -6.4809 2.00000 23 -6.3755 2.00013 24 -6.1400 2.02277 25 -5.9164 1.96210 26 0.0007 0.00000 27 0.1034 0.00000 28 0.5110 0.00000 29 0.6422 0.00000 30 0.9527 0.00000 31 1.0100 0.00000 32 1.0925 0.00000 33 1.5249 0.00000 34 1.5870 0.00000 35 1.6830 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2249 2.00000 2 -24.0113 2.00000 3 -23.6582 2.00000 4 -23.3305 2.00000 5 -14.0695 2.00000 6 -13.4215 2.00000 7 -12.6054 2.00000 8 -11.5718 2.00000 9 -10.5212 2.00000 10 -9.8143 2.00000 11 -9.4366 2.00000 12 -9.3399 2.00000 13 -8.9637 2.00000 14 -8.5915 2.00000 15 -8.4839 2.00000 16 -8.1888 2.00000 17 -7.8680 2.00000 18 -7.6102 2.00000 19 -7.1037 2.00000 20 -6.8871 2.00000 21 -6.7618 2.00000 22 -6.4760 2.00001 23 -6.3782 2.00012 24 -6.1402 2.02270 25 -5.9229 1.97983 26 0.0800 0.00000 27 0.1217 0.00000 28 0.5064 0.00000 29 0.6728 0.00000 30 0.7219 0.00000 31 1.0526 0.00000 32 1.2299 0.00000 33 1.4781 0.00000 34 1.6272 0.00000 35 1.6652 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2248 2.00000 2 -24.0114 2.00000 3 -23.6584 2.00000 4 -23.3304 2.00000 5 -14.0689 2.00000 6 -13.4214 2.00000 7 -12.6072 2.00000 8 -11.5717 2.00000 9 -10.5173 2.00000 10 -9.8132 2.00000 11 -9.4368 2.00000 12 -9.3442 2.00000 13 -8.9628 2.00000 14 -8.5914 2.00000 15 -8.4862 2.00000 16 -8.1894 2.00000 17 -7.8697 2.00000 18 -7.6081 2.00000 19 -7.1031 2.00000 20 -6.8894 2.00000 21 -6.7586 2.00000 22 -6.4813 2.00000 23 -6.3768 2.00013 24 -6.1337 2.02492 25 -5.9209 1.97460 26 0.0547 0.00000 27 0.1485 0.00000 28 0.5761 0.00000 29 0.6789 0.00000 30 0.8275 0.00000 31 1.0399 0.00000 32 1.1769 0.00000 33 1.3252 0.00000 34 1.5230 0.00000 35 1.6127 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2247 2.00000 2 -24.0113 2.00000 3 -23.6582 2.00000 4 -23.3306 2.00000 5 -14.0689 2.00000 6 -13.4212 2.00000 7 -12.6073 2.00000 8 -11.5720 2.00000 9 -10.5176 2.00000 10 -9.8139 2.00000 11 -9.4359 2.00000 12 -9.3439 2.00000 13 -8.9628 2.00000 14 -8.5908 2.00000 15 -8.4868 2.00000 16 -8.1900 2.00000 17 -7.8697 2.00000 18 -7.6085 2.00000 19 -7.1029 2.00000 20 -6.8862 2.00000 21 -6.7583 2.00000 22 -6.4817 2.00000 23 -6.3764 2.00013 24 -6.1399 2.02280 25 -5.9165 1.96262 26 0.0652 0.00000 27 0.1420 0.00000 28 0.5089 0.00000 29 0.6893 0.00000 30 0.8199 0.00000 31 1.0386 0.00000 32 1.1802 0.00000 33 1.3590 0.00000 34 1.5231 0.00000 35 1.6844 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2248 2.00000 2 -24.0112 2.00000 3 -23.6581 2.00000 4 -23.3306 2.00000 5 -14.0694 2.00000 6 -13.4215 2.00000 7 -12.6055 2.00000 8 -11.5717 2.00000 9 -10.5203 2.00000 10 -9.8140 2.00000 11 -9.4381 2.00000 12 -9.3400 2.00000 13 -8.9630 2.00000 14 -8.5914 2.00000 15 -8.4830 2.00000 16 -8.1882 2.00000 17 -7.8685 2.00000 18 -7.6100 2.00000 19 -7.1057 2.00000 20 -6.8878 2.00000 21 -6.7618 2.00000 22 -6.4766 2.00001 23 -6.3794 2.00012 24 -6.1340 2.02482 25 -5.9270 1.98993 26 0.0920 0.00000 27 0.2067 0.00000 28 0.5921 0.00000 29 0.6576 0.00000 30 0.8189 0.00000 31 0.9713 0.00000 32 1.2314 0.00000 33 1.3241 0.00000 34 1.4663 0.00000 35 1.6456 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2245 2.00000 2 -24.0109 2.00000 3 -23.6578 2.00000 4 -23.3302 2.00000 5 -14.0687 2.00000 6 -13.4210 2.00000 7 -12.6070 2.00000 8 -11.5715 2.00000 9 -10.5166 2.00000 10 -9.8133 2.00000 11 -9.4373 2.00000 12 -9.3436 2.00000 13 -8.9618 2.00000 14 -8.5902 2.00000 15 -8.4856 2.00000 16 -8.1890 2.00000 17 -7.8698 2.00000 18 -7.6077 2.00000 19 -7.1043 2.00000 20 -6.8864 2.00000 21 -6.7577 2.00000 22 -6.4819 2.00000 23 -6.3769 2.00013 24 -6.1331 2.02515 25 -5.9203 1.97314 26 0.1091 0.00000 27 0.1811 0.00000 28 0.5719 0.00000 29 0.6324 0.00000 30 0.9279 0.00000 31 1.1145 0.00000 32 1.1658 0.00000 33 1.3198 0.00000 34 1.4769 0.00000 35 1.6166 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 13.674 -16.754 -0.045 -0.018 0.007 0.056 0.023 -0.008 -16.754 20.558 0.057 0.023 -0.009 -0.072 -0.030 0.011 -0.045 0.057 -10.245 0.016 -0.039 12.655 -0.021 0.053 -0.018 0.023 0.016 -10.248 0.063 -0.021 12.658 -0.085 0.007 -0.009 -0.039 0.063 -10.333 0.053 -0.085 12.772 0.056 -0.072 12.655 -0.021 0.053 -15.550 0.029 -0.071 0.023 -0.030 -0.021 12.658 -0.085 0.029 -15.554 0.114 -0.008 0.011 0.053 -0.085 12.772 -0.071 0.114 -15.708 total augmentation occupancy for first ion, spin component: 1 3.013 0.574 0.156 0.063 -0.023 0.063 0.026 -0.009 0.574 0.140 0.145 0.059 -0.022 0.029 0.012 -0.004 0.156 0.145 2.277 -0.031 0.078 0.285 -0.022 0.054 0.063 0.059 -0.031 2.295 -0.127 -0.022 0.290 -0.087 -0.023 -0.022 0.078 -0.127 2.450 0.054 -0.087 0.405 0.063 0.029 0.285 -0.022 0.054 0.040 -0.006 0.015 0.026 0.012 -0.022 0.290 -0.087 -0.006 0.043 -0.024 -0.009 -0.004 0.054 -0.087 0.405 0.015 -0.024 0.075 ------------------------ 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 -28.57472 1029.55121 -109.14759 -41.37076 -79.61825 -591.02304 Hartree 729.36547 1430.89503 701.74868 -55.03797 -50.26043 -433.22002 E(xc) -204.30618 -203.42349 -204.45533 0.13294 -0.04219 -0.26490 Local -1284.21422 -3007.12005 -1188.17452 106.92193 128.29926 1014.87063 n-local 16.97371 16.50043 15.79159 0.19964 -0.41359 -0.28162 augment 7.44630 6.12918 8.24284 -0.71026 0.10421 0.29247 Kinetic 752.93811 717.02140 765.51856 -9.90565 1.88582 9.34095 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8384764 -2.9132241 -2.9427072 0.2298772 -0.0451734 -0.2855295 in kB -4.5477425 -4.6675017 -4.7147388 0.3683041 -0.0723757 -0.4574689 external PRESSURE = -4.6433277 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 ----------------------------------------------------------------------------------------------- -.403E+02 0.184E+03 0.567E+02 0.430E+02 -.202E+03 -.643E+02 -.274E+01 0.183E+02 0.752E+01 -.254E-04 -.322E-03 0.241E-03 -.381E+02 -.412E+02 0.132E+03 0.272E+02 0.367E+02 -.144E+03 0.110E+02 0.454E+01 0.115E+02 0.710E-03 0.422E-03 0.148E-03 0.183E+02 0.554E+02 -.145E+03 -.598E+01 -.577E+02 0.156E+03 -.123E+02 0.242E+01 -.109E+02 -.369E-03 -.270E-03 0.161E-03 0.105E+03 -.141E+03 0.452E+02 -.130E+03 0.134E+03 -.719E+02 0.253E+02 0.690E+01 0.267E+02 -.442E-03 0.482E-03 0.991E-04 0.110E+03 0.138E+03 -.503E+01 -.113E+03 -.140E+03 0.486E+01 0.269E+01 0.220E+01 0.185E+00 -.647E-03 -.649E-03 0.153E-03 -.164E+03 0.610E+02 0.282E+02 0.167E+03 -.617E+02 -.279E+02 -.360E+01 0.741E+00 -.341E+00 0.951E-03 -.694E-03 0.267E-03 0.840E+02 -.409E+02 -.146E+03 -.859E+02 0.425E+02 0.149E+03 0.183E+01 -.158E+01 -.282E+01 -.333E-03 0.781E-03 -.284E-04 -.349E+02 -.144E+03 0.474E+02 0.350E+02 0.148E+03 -.477E+02 -.176E-01 -.344E+01 0.282E+00 0.225E-04 0.125E-02 0.183E-04 0.939E+01 0.431E+02 -.259E+02 -.941E+01 -.458E+02 0.277E+02 0.375E-01 0.264E+01 -.178E+01 -.617E-04 -.701E-04 0.622E-05 0.446E+02 0.147E+02 0.273E+02 -.471E+02 -.146E+02 -.292E+02 0.249E+01 -.110E+00 0.195E+01 -.359E-04 -.661E-04 0.625E-04 -.322E+02 0.263E+02 0.351E+02 0.337E+02 -.278E+02 -.375E+02 -.143E+01 0.159E+01 0.238E+01 0.647E-04 -.744E-04 -.923E-05 -.435E+02 0.755E+00 -.296E+02 0.454E+02 -.224E+00 0.320E+02 -.192E+01 -.533E+00 -.243E+01 0.830E-04 -.322E-04 0.376E-04 0.487E+02 0.536E+00 -.198E+02 -.518E+02 -.969E+00 0.203E+02 0.315E+01 0.391E+00 -.439E+00 -.227E-04 0.217E-04 0.173E-04 -.111E+02 -.162E+02 -.464E+02 0.126E+02 0.171E+02 0.490E+02 -.150E+01 -.855E+00 -.263E+01 -.230E-04 0.502E-04 0.336E-04 0.268E+02 -.270E+02 0.230E+02 -.297E+02 0.280E+02 -.237E+02 0.292E+01 -.103E+01 0.603E+00 0.411E-04 0.759E-04 0.152E-04 -.266E+02 -.234E+02 0.302E+02 0.286E+02 0.245E+02 -.323E+02 -.196E+01 -.103E+01 0.218E+01 -.192E-04 0.690E-04 0.916E-05 -.237E+02 -.286E+02 -.245E+02 0.246E+02 0.296E+02 0.271E+02 -.936E+00 -.105E+01 -.266E+01 -.161E-04 0.707E-04 -.125E-04 -.503E+02 -.842E+02 -.117E+02 0.560E+02 0.905E+02 0.123E+02 -.555E+01 -.629E+01 -.561E+00 -.283E-03 -.201E-03 -.984E-05 ----------------------------------------------------------------------------------------------- -.174E+02 -.238E+02 -.288E+02 0.426E-13 0.000E+00 0.568E-13 0.174E+02 0.238E+02 0.288E+02 -.405E-03 0.841E-03 0.121E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67683 2.41177 4.81849 0.010968 -0.013521 -0.035951 5.37056 4.77981 3.73918 0.000045 -0.016966 -0.042530 3.27302 3.71369 6.71238 0.017002 0.051861 0.052263 2.74851 6.29420 6.00048 -0.108624 -0.055027 0.039848 3.29617 2.42066 5.70448 -0.035487 0.034435 0.013327 5.92750 3.34918 4.31262 -0.041618 0.009181 0.009593 2.61244 5.14413 7.18200 -0.020826 0.009733 -0.016700 5.36637 6.42526 3.73717 0.038748 0.041051 -0.008205 3.27973 1.18612 6.52973 0.016127 -0.043589 0.013662 2.12241 2.47355 4.78983 0.000456 -0.003365 -0.033436 6.59646 2.61366 3.20868 0.012171 0.012191 0.015676 6.83934 3.60612 5.46377 0.027393 -0.003800 -0.013498 1.15618 4.95204 7.38848 -0.045039 -0.042424 0.031886 3.32583 5.56142 8.42213 -0.012472 0.022053 -0.022553 3.99260 6.92476 3.44747 0.035427 -0.031490 -0.019512 6.30870 6.91847 2.69079 0.010156 0.008020 0.016803 5.80949 6.94583 5.07368 -0.033508 -0.012389 -0.038029 3.39873 7.00449 6.08921 0.129081 0.034044 0.037356 ----------------------------------------------------------------------------------- total drift: 0.030788 0.022163 -0.005836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3959438771 eV energy without entropy= -90.4139957697 energy(sigma->0) = -90.40196117 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.216 2 1.232 2.979 0.005 4.216 3 1.235 2.978 0.005 4.217 4 1.244 2.950 0.010 4.204 5 0.671 0.959 0.309 1.940 6 0.671 0.957 0.308 1.937 7 0.673 0.961 0.300 1.935 8 0.686 0.977 0.205 1.867 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.082 User time (sec): 159.154 System time (sec): 0.928 Elapsed time (sec): 160.270 Maximum memory used (kb): 892592. Average memory used (kb): N/A Minor page faults: 171367 Major page faults: 0 Voluntary context switches: 3608