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 00:32:05 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 0.472 0.218 0.489- 6 1.64 5 1.65 2 0.559 0.460 0.400- 8 1.64 6 1.64 3 0.329 0.353 0.678- 7 1.65 5 1.65 4 0.368 0.585 0.544- 7 1.64 8 1.65 5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.603 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.515 0.675- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.330 0.100 0.664- 5 1.49 10 0.218 0.226 0.484- 5 1.49 11 0.663 0.245 0.325- 6 1.48 12 0.697 0.314 0.560- 6 1.49 13 0.152 0.538 0.665- 7 1.49 14 0.356 0.571 0.800- 7 1.49 15 0.333 0.844 0.417- 18 0.76 16 0.472 0.684 0.333- 8 1.48 17 0.608 0.671 0.538- 8 1.49 18 0.312 0.816 0.484- 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) 0.472015940 0.218450070 0.489312260 0.558718740 0.459562080 0.400356540 0.329431300 0.352600920 0.677839360 0.367933110 0.585030960 0.543731290 0.333289920 0.221177040 0.578109200 0.602553000 0.307440700 0.444393440 0.298739720 0.514695180 0.675257970 0.504574820 0.605077680 0.453658420 0.329836730 0.099579940 0.663611970 0.217726740 0.226357790 0.483583210 0.663442280 0.244644550 0.324518090 0.696914350 0.314314800 0.559894860 0.152249730 0.537995970 0.665388270 0.356428050 0.571293220 0.799966070 0.333136830 0.843753860 0.416681790 0.472232860 0.683946510 0.332654130 0.608365750 0.670742440 0.538366840 0.312496240 0.815854270 0.483734250 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) 0.47201594 0.21845007 0.48931226 0.55871874 0.45956208 0.40035654 0.32943130 0.35260092 0.67783936 0.36793311 0.58503096 0.54373129 0.33328992 0.22117704 0.57810920 0.60255300 0.30744070 0.44439344 0.29873972 0.51469518 0.67525797 0.50457482 0.60507768 0.45365842 0.32983673 0.09957994 0.66361197 0.21772674 0.22635779 0.48358321 0.66344228 0.24464455 0.32451809 0.69691435 0.31431480 0.55989486 0.15224973 0.53799597 0.66538827 0.35642805 0.57129322 0.79996607 0.33313683 0.84375386 0.41668179 0.47223286 0.68394651 0.33265413 0.60836575 0.67074244 0.53836684 0.31249624 0.81585427 0.48373425 position of ions in cartesian coordinates (Angst): 4.72015940 2.18450070 4.89312260 5.58718740 4.59562080 4.00356540 3.29431300 3.52600920 6.77839360 3.67933110 5.85030960 5.43731290 3.33289920 2.21177040 5.78109200 6.02553000 3.07440700 4.44393440 2.98739720 5.14695180 6.75257970 5.04574820 6.05077680 4.53658420 3.29836730 0.99579940 6.63611970 2.17726740 2.26357790 4.83583210 6.63442280 2.44644550 3.24518090 6.96914350 3.14314800 5.59894860 1.52249730 5.37995970 6.65388270 3.56428050 5.71293220 7.99966070 3.33136830 8.43753860 4.16681790 4.72232860 6.83946510 3.32654130 6.08365750 6.70742440 5.38366840 3.12496240 8.15854270 4.83734250 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1352 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3754295E+03 (-0.1427712E+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 = 1091.97926699 -Hartree energ DENC = -2883.67492782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17396975 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00565833 eigenvalues EBANDS = -265.77927415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.42951109 eV energy without entropy = 375.42385276 energy(sigma->0) = 375.42762498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3717690E+03 (-0.3584469E+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 = 1091.97926699 -Hartree energ DENC = -2883.67492782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17396975 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00450916 eigenvalues EBANDS = -637.54707878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.66055729 eV energy without entropy = 3.65604813 energy(sigma->0) = 3.65905424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003434E+03 (-0.1000023E+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 = 1091.97926699 -Hartree energ DENC = -2883.67492782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17396975 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01553756 eigenvalues EBANDS = -737.90147327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68280880 eV energy without entropy = -96.69834636 energy(sigma->0) = -96.68798798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4398550E+01 (-0.4388428E+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 = 1091.97926699 -Hartree energ DENC = -2883.67492782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17396975 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02084303 eigenvalues EBANDS = -742.30532888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08135893 eV energy without entropy = -101.10220197 energy(sigma->0) = -101.08830661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8775954E-01 (-0.8772055E-01) number of electron 50.0000158 magnetization augmentation part 2.6937524 magnetization Broyden mixing: rms(total) = 0.22626E+01 rms(broyden)= 0.22617E+01 rms(prec ) = 0.27648E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -2883.67492782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17396975 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02043515 eigenvalues EBANDS = -742.39268053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16911847 eV energy without entropy = -101.18955362 energy(sigma->0) = -101.17593019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8592520E+01 (-0.3076501E+01) number of electron 50.0000131 magnetization augmentation part 2.1248724 magnetization Broyden mixing: rms(total) = 0.11848E+01 rms(broyden)= 0.11844E+01 rms(prec ) = 0.13170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -2985.26208116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96315358 PAW double counting = 3149.50917066 -3087.88849662 entropy T*S EENTRO = 0.01878194 eigenvalues EBANDS = -637.53154523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57659865 eV energy without entropy = -92.59538059 energy(sigma->0) = -92.58285930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8582861E+00 (-0.1679353E+00) number of electron 50.0000127 magnetization augmentation part 2.0394428 magnetization Broyden mixing: rms(total) = 0.48042E+00 rms(broyden)= 0.48036E+00 rms(prec ) = 0.58495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 1.1133 1.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3011.57079729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11430131 PAW double counting = 4851.60847503 -4790.10791595 entropy T*S EENTRO = 0.01642213 eigenvalues EBANDS = -612.39321594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71831253 eV energy without entropy = -91.73473466 energy(sigma->0) = -91.72378657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3788489E+00 (-0.5591734E-01) number of electron 50.0000129 magnetization augmentation part 2.0591561 magnetization Broyden mixing: rms(total) = 0.16184E+00 rms(broyden)= 0.16183E+00 rms(prec ) = 0.22162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.1894 1.1100 1.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3027.32841541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41320436 PAW double counting = 5619.25790997 -5557.76607586 entropy T*S EENTRO = 0.01493788 eigenvalues EBANDS = -597.54544277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33946365 eV energy without entropy = -91.35440153 energy(sigma->0) = -91.34444295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8275782E-01 (-0.1288455E-01) number of electron 50.0000129 magnetization augmentation part 2.0609049 magnetization Broyden mixing: rms(total) = 0.42458E-01 rms(broyden)= 0.42436E-01 rms(prec ) = 0.86347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 2.4674 1.0949 1.0949 1.7137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3043.15074231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40826662 PAW double counting = 5918.04192690 -5856.60349551 entropy T*S EENTRO = 0.01485712 eigenvalues EBANDS = -582.58193683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25670584 eV energy without entropy = -91.27156296 energy(sigma->0) = -91.26165821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9371304E-02 (-0.4691897E-02) number of electron 50.0000129 magnetization augmentation part 2.0502074 magnetization Broyden mixing: rms(total) = 0.30730E-01 rms(broyden)= 0.30717E-01 rms(prec ) = 0.53654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6518 2.5022 2.5022 0.9466 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3053.41849554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81181091 PAW double counting = 5933.10855274 -5871.68515244 entropy T*S EENTRO = 0.01517808 eigenvalues EBANDS = -572.69364645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24733453 eV energy without entropy = -91.26251261 energy(sigma->0) = -91.25239389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4719235E-02 (-0.1380818E-02) number of electron 50.0000129 magnetization augmentation part 2.0578080 magnetization Broyden mixing: rms(total) = 0.15608E-01 rms(broyden)= 0.15600E-01 rms(prec ) = 0.30441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6874 2.8339 2.0272 2.0272 0.9418 1.1471 1.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3054.57183613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70394627 PAW double counting = 5842.22117266 -5780.74916253 entropy T*S EENTRO = 0.01509256 eigenvalues EBANDS = -571.48568478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25205377 eV energy without entropy = -91.26714633 energy(sigma->0) = -91.25708462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2989547E-02 (-0.3271557E-03) number of electron 50.0000129 magnetization augmentation part 2.0586545 magnetization Broyden mixing: rms(total) = 0.12869E-01 rms(broyden)= 0.12868E-01 rms(prec ) = 0.20603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7856 3.6284 2.6026 1.9567 0.9822 1.0392 1.1450 1.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3057.56955977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80447733 PAW double counting = 5864.50924964 -5803.03339130 entropy T*S EENTRO = 0.01503111 eigenvalues EBANDS = -568.59526851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25504332 eV energy without entropy = -91.27007442 energy(sigma->0) = -91.26005369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.3698049E-02 (-0.1904269E-03) number of electron 50.0000129 magnetization augmentation part 2.0552337 magnetization Broyden mixing: rms(total) = 0.45938E-02 rms(broyden)= 0.45886E-02 rms(prec ) = 0.89737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8447 4.4462 2.5861 2.1365 1.1541 1.1541 1.3128 0.9481 1.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.16163486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82351204 PAW double counting = 5867.57658955 -5806.10404275 entropy T*S EENTRO = 0.01509251 eigenvalues EBANDS = -567.02267603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25874137 eV energy without entropy = -91.27383388 energy(sigma->0) = -91.26377220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2966253E-02 (-0.4983393E-04) number of electron 50.0000129 magnetization augmentation part 2.0548304 magnetization Broyden mixing: rms(total) = 0.40220E-02 rms(broyden)= 0.40206E-02 rms(prec ) = 0.61612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9545 5.6177 2.6654 2.4471 1.6502 0.9108 1.0748 1.0748 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.80560982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83465660 PAW double counting = 5874.59737114 -5813.12575845 entropy T*S EENTRO = 0.01511220 eigenvalues EBANDS = -566.39189748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26170762 eV energy without entropy = -91.27681982 energy(sigma->0) = -91.26674502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2199607E-02 (-0.2082382E-04) number of electron 50.0000129 magnetization augmentation part 2.0544758 magnetization Broyden mixing: rms(total) = 0.38594E-02 rms(broyden)= 0.38591E-02 rms(prec ) = 0.51250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0153 6.3849 2.8257 2.4882 1.9858 1.1863 1.1863 0.9559 0.9559 1.0919 1.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3060.08614833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84026799 PAW double counting = 5876.11598032 -5814.64660773 entropy T*S EENTRO = 0.01510087 eigenvalues EBANDS = -566.11691853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26390723 eV energy without entropy = -91.27900810 energy(sigma->0) = -91.26894085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1076256E-02 (-0.3683465E-04) number of electron 50.0000129 magnetization augmentation part 2.0560397 magnetization Broyden mixing: rms(total) = 0.21605E-02 rms(broyden)= 0.21580E-02 rms(prec ) = 0.28739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0157 6.9040 3.2110 2.5736 1.9943 1.1497 1.1497 1.1736 0.9348 0.9348 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.83866839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82152114 PAW double counting = 5866.64474927 -5805.17168583 entropy T*S EENTRO = 0.01507188 eigenvalues EBANDS = -566.35038973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26498348 eV energy without entropy = -91.28005537 energy(sigma->0) = -91.27000744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2994188E-03 (-0.5411388E-05) number of electron 50.0000129 magnetization augmentation part 2.0558655 magnetization Broyden mixing: rms(total) = 0.13581E-02 rms(broyden)= 0.13577E-02 rms(prec ) = 0.17369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0353 7.1726 3.5572 2.6108 2.2625 1.6695 1.1645 1.1645 1.1033 1.1033 0.9042 0.9042 0.8071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.86743334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82319434 PAW double counting = 5868.50386329 -5807.03165975 entropy T*S EENTRO = 0.01509118 eigenvalues EBANDS = -566.32275680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26528290 eV energy without entropy = -91.28037408 energy(sigma->0) = -91.27031329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2485035E-03 (-0.4652728E-05) number of electron 50.0000129 magnetization augmentation part 2.0557152 magnetization Broyden mixing: rms(total) = 0.10887E-02 rms(broyden)= 0.10883E-02 rms(prec ) = 0.13506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0126 7.3530 4.0689 2.5371 2.4782 1.8451 1.1442 1.1442 1.0551 1.0551 0.9085 0.9085 0.8332 0.8332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.82656860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82147255 PAW double counting = 5868.53053604 -5807.05820654 entropy T*S EENTRO = 0.01509504 eigenvalues EBANDS = -566.36227807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26553140 eV energy without entropy = -91.28062645 energy(sigma->0) = -91.27056309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4454031E-04 (-0.5765550E-06) number of electron 50.0000129 magnetization augmentation part 2.0555903 magnetization Broyden mixing: rms(total) = 0.56304E-03 rms(broyden)= 0.56293E-03 rms(prec ) = 0.71346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9988 7.5232 4.1716 2.5916 2.5084 1.8406 1.0960 1.0960 1.1501 1.1501 1.0439 1.0439 0.9269 0.9203 0.9203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.82981738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82193769 PAW double counting = 5869.03427204 -5807.56215148 entropy T*S EENTRO = 0.01508937 eigenvalues EBANDS = -566.35932436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26557594 eV energy without entropy = -91.28066531 energy(sigma->0) = -91.27060573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3837496E-04 (-0.1636650E-05) number of electron 50.0000129 magnetization augmentation part 2.0555723 magnetization Broyden mixing: rms(total) = 0.49029E-03 rms(broyden)= 0.48965E-03 rms(prec ) = 0.62864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9934 7.7466 4.5375 2.6368 2.5762 1.7489 1.7489 0.9885 0.9885 1.1381 1.1381 1.0065 1.0065 0.9390 0.9390 0.7619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.83016953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82202868 PAW double counting = 5869.20400387 -5807.73185880 entropy T*S EENTRO = 0.01508265 eigenvalues EBANDS = -566.35911937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26561432 eV energy without entropy = -91.28069697 energy(sigma->0) = -91.27064187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1656009E-04 (-0.3388617E-06) number of electron 50.0000129 magnetization augmentation part 2.0555538 magnetization Broyden mixing: rms(total) = 0.40926E-03 rms(broyden)= 0.40923E-03 rms(prec ) = 0.51973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9797 7.8768 4.6883 2.7665 2.5036 1.9816 1.9816 0.9741 0.9741 1.1519 1.1519 1.0629 1.0629 0.9347 0.9347 0.8150 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.83609055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82239813 PAW double counting = 5869.76738194 -5808.29538334 entropy T*S EENTRO = 0.01508506 eigenvalues EBANDS = -566.35344030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26563088 eV energy without entropy = -91.28071594 energy(sigma->0) = -91.27065923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.7822742E-05 (-0.2158447E-06) number of electron 50.0000129 magnetization augmentation part 2.0555538 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.97926699 -Hartree energ DENC = -3059.84067714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82269734 PAW double counting = 5870.03764957 -5808.56575735 entropy T*S EENTRO = 0.01508720 eigenvalues EBANDS = -566.34905652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26563870 eV energy without entropy = -91.28072591 energy(sigma->0) = -91.27066777 -------------------------------------------------------------------------------------------------------- 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 -79.6800 2 -79.6940 3 -79.7260 4 -79.7415 5 -93.1599 6 -93.1153 7 -93.1793 8 -93.1448 9 -39.6940 10 -39.6528 11 -39.6788 12 -39.6342 13 -39.7238 14 -39.7268 15 -40.3240 16 -39.7022 17 -39.6969 18 -40.3505 E-fermi : -5.7480 XC(G=0): -2.5850 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3190 2.00000 2 -23.7904 2.00000 3 -23.7885 2.00000 4 -23.2397 2.00000 5 -14.2502 2.00000 6 -13.0550 2.00000 7 -12.9877 2.00000 8 -11.0251 2.00000 9 -10.3395 2.00000 10 -9.7548 2.00000 11 -9.5389 2.00000 12 -9.2426 2.00000 13 -9.1445 2.00000 14 -8.8947 2.00000 15 -8.6902 2.00000 16 -8.4777 2.00000 17 -8.0460 2.00000 18 -7.6960 2.00000 19 -7.6278 2.00000 20 -7.1547 2.00000 21 -6.9433 2.00000 22 -6.8105 2.00000 23 -6.2480 2.00231 24 -6.1840 2.00856 25 -5.9113 1.98844 26 0.1872 0.00000 27 0.4020 0.00000 28 0.4524 0.00000 29 0.6041 0.00000 30 0.7704 0.00000 31 1.2966 0.00000 32 1.4037 0.00000 33 1.4949 0.00000 34 1.5248 0.00000 35 1.7604 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3193 2.00000 2 -23.7909 2.00000 3 -23.7889 2.00000 4 -23.2402 2.00000 5 -14.2504 2.00000 6 -13.0555 2.00000 7 -12.9880 2.00000 8 -11.0257 2.00000 9 -10.3381 2.00000 10 -9.7563 2.00000 11 -9.5392 2.00000 12 -9.2431 2.00000 13 -9.1457 2.00000 14 -8.8949 2.00000 15 -8.6904 2.00000 16 -8.4783 2.00000 17 -8.0464 2.00000 18 -7.6967 2.00000 19 -7.6289 2.00000 20 -7.1558 2.00000 21 -6.9443 2.00000 22 -6.8117 2.00000 23 -6.2452 2.00246 24 -6.1839 2.00857 25 -5.9180 2.00354 26 0.3069 0.00000 27 0.3633 0.00000 28 0.5601 0.00000 29 0.6611 0.00000 30 0.7436 0.00000 31 0.9584 0.00000 32 1.3656 0.00000 33 1.4288 0.00000 34 1.6928 0.00000 35 1.7068 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3193 2.00000 2 -23.7908 2.00000 3 -23.7890 2.00000 4 -23.2402 2.00000 5 -14.2496 2.00000 6 -13.0576 2.00000 7 -12.9881 2.00000 8 -11.0238 2.00000 9 -10.3149 2.00000 10 -9.7535 2.00000 11 -9.5791 2.00000 12 -9.2970 2.00000 13 -9.1413 2.00000 14 -8.8852 2.00000 15 -8.6017 2.00000 16 -8.4773 2.00000 17 -8.0828 2.00000 18 -7.6866 2.00000 19 -7.6282 2.00000 20 -7.1577 2.00000 21 -6.9377 2.00000 22 -6.8277 2.00000 23 -6.2528 2.00208 24 -6.1885 2.00788 25 -5.9054 1.97335 26 0.2567 0.00000 27 0.4538 0.00000 28 0.5129 0.00000 29 0.6464 0.00000 30 0.9126 0.00000 31 1.1466 0.00000 32 1.2545 0.00000 33 1.3783 0.00000 34 1.5666 0.00000 35 1.6919 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3194 2.00000 2 -23.7909 2.00000 3 -23.7889 2.00000 4 -23.2402 2.00000 5 -14.2504 2.00000 6 -13.0553 2.00000 7 -12.9880 2.00000 8 -11.0256 2.00000 9 -10.3395 2.00000 10 -9.7553 2.00000 11 -9.5393 2.00000 12 -9.2430 2.00000 13 -9.1454 2.00000 14 -8.8954 2.00000 15 -8.6906 2.00000 16 -8.4771 2.00000 17 -8.0470 2.00000 18 -7.6965 2.00000 19 -7.6287 2.00000 20 -7.1560 2.00000 21 -6.9427 2.00000 22 -6.8114 2.00000 23 -6.2485 2.00229 24 -6.1860 2.00825 25 -5.9130 1.99246 26 0.2841 0.00000 27 0.4199 0.00000 28 0.5137 0.00000 29 0.6253 0.00000 30 0.7458 0.00000 31 0.8947 0.00000 32 1.2840 0.00000 33 1.6074 0.00000 34 1.6351 0.00000 35 1.7611 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3193 2.00000 2 -23.7909 2.00000 3 -23.7889 2.00000 4 -23.2402 2.00000 5 -14.2496 2.00000 6 -13.0578 2.00000 7 -12.9881 2.00000 8 -11.0237 2.00000 9 -10.3131 2.00000 10 -9.7542 2.00000 11 -9.5793 2.00000 12 -9.2971 2.00000 13 -9.1420 2.00000 14 -8.8851 2.00000 15 -8.6012 2.00000 16 -8.4775 2.00000 17 -8.0829 2.00000 18 -7.6867 2.00000 19 -7.6283 2.00000 20 -7.1578 2.00000 21 -6.9382 2.00000 22 -6.8277 2.00000 23 -6.2499 2.00222 24 -6.1870 2.00809 25 -5.9114 1.98854 26 0.3334 0.00000 27 0.5314 0.00000 28 0.5733 0.00000 29 0.6857 0.00000 30 0.8974 0.00000 31 1.0133 0.00000 32 1.2655 0.00000 33 1.3731 0.00000 34 1.4370 0.00000 35 1.5386 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3192 2.00000 2 -23.7910 2.00000 3 -23.7889 2.00000 4 -23.2401 2.00000 5 -14.2496 2.00000 6 -13.0576 2.00000 7 -12.9880 2.00000 8 -11.0239 2.00000 9 -10.3146 2.00000 10 -9.7535 2.00000 11 -9.5790 2.00000 12 -9.2970 2.00000 13 -9.1418 2.00000 14 -8.8853 2.00000 15 -8.6017 2.00000 16 -8.4762 2.00000 17 -8.0834 2.00000 18 -7.6866 2.00000 19 -7.6282 2.00000 20 -7.1578 2.00000 21 -6.9365 2.00000 22 -6.8275 2.00000 23 -6.2526 2.00209 24 -6.1895 2.00772 25 -5.9063 1.97569 26 0.3528 0.00000 27 0.4047 0.00000 28 0.5694 0.00000 29 0.7040 0.00000 30 0.9186 0.00000 31 1.0095 0.00000 32 1.2313 0.00000 33 1.3603 0.00000 34 1.5042 0.00000 35 1.6905 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3193 2.00000 2 -23.7907 2.00000 3 -23.7890 2.00000 4 -23.2403 2.00000 5 -14.2504 2.00000 6 -13.0555 2.00000 7 -12.9880 2.00000 8 -11.0257 2.00000 9 -10.3378 2.00000 10 -9.7561 2.00000 11 -9.5392 2.00000 12 -9.2431 2.00000 13 -9.1463 2.00000 14 -8.8951 2.00000 15 -8.6902 2.00000 16 -8.4772 2.00000 17 -8.0470 2.00000 18 -7.6966 2.00000 19 -7.6290 2.00000 20 -7.1562 2.00000 21 -6.9432 2.00000 22 -6.8113 2.00000 23 -6.2449 2.00248 24 -6.1849 2.00841 25 -5.9189 2.00545 26 0.2950 0.00000 27 0.4103 0.00000 28 0.5606 0.00000 29 0.6767 0.00000 30 0.8605 0.00000 31 1.0421 0.00000 32 1.2194 0.00000 33 1.3615 0.00000 34 1.5510 0.00000 35 1.7467 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3188 2.00000 2 -23.7905 2.00000 3 -23.7886 2.00000 4 -23.2398 2.00000 5 -14.2494 2.00000 6 -13.0576 2.00000 7 -12.9879 2.00000 8 -11.0233 2.00000 9 -10.3127 2.00000 10 -9.7539 2.00000 11 -9.5789 2.00000 12 -9.2967 2.00000 13 -9.1422 2.00000 14 -8.8848 2.00000 15 -8.6009 2.00000 16 -8.4760 2.00000 17 -8.0830 2.00000 18 -7.6860 2.00000 19 -7.6278 2.00000 20 -7.1574 2.00000 21 -6.9366 2.00000 22 -6.8269 2.00000 23 -6.2492 2.00225 24 -6.1878 2.00798 25 -5.9115 1.98890 26 0.3649 0.00000 27 0.4890 0.00000 28 0.5736 0.00000 29 0.6993 0.00000 30 0.9889 0.00000 31 1.1869 0.00000 32 1.2042 0.00000 33 1.3429 0.00000 34 1.4963 0.00000 35 1.5940 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 -0.021 0.003 0.055 0.026 -0.004 -16.759 20.565 0.055 0.026 -0.004 -0.070 -0.033 0.005 -0.044 0.055 -10.249 0.012 -0.038 12.660 -0.016 0.051 -0.021 0.026 0.012 -10.251 0.062 -0.016 12.662 -0.083 0.003 -0.004 -0.038 0.062 -10.342 0.051 -0.083 12.785 0.055 -0.070 12.660 -0.016 0.051 -15.558 0.021 -0.068 0.026 -0.033 -0.016 12.662 -0.083 0.021 -15.561 0.112 -0.004 0.005 0.051 -0.083 12.785 -0.068 0.112 -15.726 total augmentation occupancy for first ion, spin component: 1 3.008 0.572 0.152 0.070 -0.011 0.062 0.029 -0.004 0.572 0.140 0.142 0.067 -0.011 0.028 0.013 -0.002 0.152 0.142 2.266 -0.028 0.076 0.281 -0.017 0.052 0.070 0.067 -0.028 2.290 -0.118 -0.017 0.287 -0.085 -0.011 -0.011 0.076 -0.118 2.457 0.052 -0.085 0.410 0.062 0.028 0.281 -0.017 0.052 0.039 -0.005 0.015 0.029 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024 -0.004 -0.002 0.052 -0.085 0.410 0.015 -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 72.66257 1238.32387 -219.00930 -68.04282 -55.29386 -722.10745 Hartree 785.12604 1692.18887 582.51387 -53.71769 -38.74431 -469.45118 E(xc) -204.59800 -204.00012 -204.68297 -0.06129 -0.08781 -0.63955 Local -1438.44935 -3491.39720 -948.11029 121.75069 91.05292 1167.32156 n-local 15.11717 14.62618 15.31512 0.03203 0.13970 0.71035 augment 7.60958 6.93925 7.78313 0.00314 0.05647 0.76914 Kinetic 752.09426 733.70936 755.06783 -0.48363 2.94888 23.36697 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9046848 -2.0767393 -3.5895489 -0.5195649 0.0719925 -0.0301619 in kB -4.6538202 -3.3273047 -5.7510938 -0.8324351 0.1153447 -0.0483246 external PRESSURE = -4.5774062 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 ----------------------------------------------------------------------------------------------- -.358E+02 0.192E+03 0.640E+02 0.371E+02 -.210E+03 -.725E+02 -.143E+01 0.178E+02 0.851E+01 -.698E-06 0.121E-03 0.172E-03 -.118E+03 -.429E+02 0.170E+03 0.120E+03 0.440E+02 -.190E+03 -.186E+01 -.117E+01 0.197E+02 0.145E-03 0.219E-03 -.624E-03 0.682E+02 0.636E+02 -.195E+03 -.630E+02 -.696E+02 0.215E+03 -.522E+01 0.601E+01 -.199E+02 0.523E-04 0.118E-04 0.862E-03 0.961E+02 -.151E+03 0.124E+02 -.109E+03 0.160E+03 -.208E+02 0.131E+02 -.970E+01 0.840E+01 0.702E-04 0.139E-03 0.106E-03 0.117E+03 0.139E+03 -.137E+02 -.120E+03 -.142E+03 0.135E+02 0.271E+01 0.214E+01 0.189E+00 -.368E-03 0.659E-03 0.904E-03 -.170E+03 0.756E+02 0.382E+02 0.173E+03 -.765E+02 -.380E+02 -.319E+01 0.816E+00 -.144E+00 0.122E-03 0.945E-03 -.356E-03 0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.873E+02 0.138E+03 0.175E+01 -.165E+01 -.233E+01 0.245E-03 -.796E-03 0.996E-04 -.793E+02 -.154E+03 0.549E+02 0.812E+02 0.157E+03 -.559E+02 -.195E+01 -.270E+01 0.983E+00 0.136E-03 -.621E-03 -.214E-03 0.109E+02 0.416E+02 -.286E+02 -.110E+02 -.442E+02 0.305E+02 0.717E-01 0.262E+01 -.184E+01 -.506E-04 -.238E-04 0.828E-04 0.458E+02 0.145E+02 0.272E+02 -.482E+02 -.144E+02 -.291E+02 0.242E+01 -.952E-01 0.199E+01 -.635E-04 0.182E-04 0.402E-04 -.314E+02 0.244E+02 0.392E+02 0.327E+02 -.258E+02 -.418E+02 -.132E+01 0.135E+01 0.262E+01 0.451E-04 0.300E-04 -.881E-04 -.454E+02 0.722E+01 -.295E+02 0.474E+02 -.708E+01 0.319E+02 -.198E+01 -.132E+00 -.242E+01 0.518E-04 0.614E-04 0.397E-04 0.515E+02 -.145E+02 -.103E+02 -.546E+02 0.150E+02 0.101E+02 0.315E+01 -.500E+00 0.215E+00 -.214E-04 -.424E-04 0.636E-04 -.628E+01 -.237E+02 -.489E+02 0.753E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.168E-04 -.227E-04 0.469E-04 0.529E+01 -.204E+02 0.287E+02 -.405E+01 0.224E+02 -.330E+02 -.135E+01 -.183E+01 0.445E+01 0.343E-04 0.145E-04 0.351E-04 0.918E+00 -.320E+02 0.433E+02 -.161E+01 0.338E+02 -.459E+02 0.709E+00 -.172E+01 0.267E+01 0.375E-04 0.330E-05 -.452E-04 -.399E+02 -.322E+02 -.196E+02 0.421E+02 0.336E+02 0.213E+02 -.218E+01 -.139E+01 -.178E+01 -.103E-04 -.126E-04 -.943E-06 0.194E+02 -.127E+02 -.116E+02 -.208E+02 0.110E+02 0.159E+02 0.140E+01 0.188E+01 -.444E+01 0.428E-04 0.289E-04 0.236E-04 ----------------------------------------------------------------------------------------------- -.360E+01 -.105E+02 -.141E+02 -.284E-13 -.176E-12 -.195E-13 0.360E+01 0.105E+02 0.141E+02 0.486E-03 0.733E-03 0.115E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72016 2.18450 4.89312 -0.118916 0.000720 0.058138 5.58719 4.59562 4.00357 0.071611 -0.031885 0.051994 3.29431 3.52601 6.77839 -0.013858 0.012897 -0.067495 3.67933 5.85031 5.43731 0.059049 -0.048630 0.011503 3.33290 2.21177 5.78109 0.024008 -0.040527 -0.042950 6.02553 3.07441 4.44393 0.061396 -0.016536 -0.017529 2.98740 5.14695 6.75258 0.021630 -0.081676 -0.019473 5.04575 6.05078 4.53658 -0.026995 -0.061267 0.014711 3.29837 0.99580 6.63612 0.010080 0.039706 -0.022304 2.17727 2.26358 4.83583 0.042223 -0.002975 0.048986 6.63442 2.44645 3.24518 -0.002751 -0.066241 0.039447 6.96914 3.14315 5.59895 0.011374 0.008928 -0.045403 1.52250 5.37996 6.65388 -0.005180 0.006549 -0.001746 3.56428 5.71293 7.99966 0.005756 0.015473 0.007729 3.33137 8.43754 4.16682 -0.107509 0.100023 0.150158 4.72233 6.83947 3.32654 0.013197 -0.014267 -0.000588 6.08366 6.70742 5.38367 -0.002390 -0.013434 -0.022592 3.12496 8.15854 4.83734 -0.042723 0.193143 -0.142586 ----------------------------------------------------------------------------------- total drift: 0.001127 0.015102 0.012518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2656387022 eV energy without entropy= -91.2807259063 energy(sigma->0) = -91.27066777 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.972 0.005 4.213 2 1.237 2.974 0.005 4.216 3 1.238 2.965 0.005 4.209 4 1.236 2.974 0.005 4.214 5 0.672 0.952 0.301 1.925 6 0.672 0.958 0.307 1.936 7 0.673 0.955 0.303 1.932 8 0.674 0.956 0.304 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.71 1.23 26.12 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.813 User time (sec): 157.065 System time (sec): 0.748 Elapsed time (sec): 157.951 Maximum memory used (kb): 888460. Average memory used (kb): N/A Minor page faults: 135993 Major page faults: 0 Voluntary context switches: 2114