vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:04:58 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 0.477 0.221 0.499- 6 1.63 5 1.64 2 0.590 0.456 0.428- 8 1.64 6 1.64 3 0.313 0.351 0.670- 5 1.64 7 1.64 4 0.351 0.558 0.501- 8 1.65 7 1.65 5 0.336 0.213 0.584- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.615 0.296 0.455- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.291 0.512 0.648- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.497 0.590 0.431- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.342 0.102 0.681- 5 1.48 10 0.225 0.195 0.486- 5 1.49 11 0.660 0.233 0.328- 6 1.48 12 0.717 0.285 0.562- 6 1.49 13 0.147 0.546 0.646- 7 1.48 14 0.365 0.580 0.757- 7 1.49 15 0.339 0.928 0.502- 18 0.75 16 0.471 0.635 0.292- 8 1.49 17 0.566 0.695 0.512- 8 1.49 18 0.311 0.876 0.549- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.476622490 0.220543800 0.499343770 0.589584740 0.455718250 0.428082610 0.312767450 0.351066150 0.669778600 0.350785120 0.558286950 0.500590910 0.335590420 0.213247700 0.583581210 0.614588700 0.295732730 0.454694380 0.291061330 0.512350950 0.647623840 0.496544450 0.590483190 0.431346700 0.342285440 0.101694950 0.680615890 0.225094010 0.194900760 0.486013240 0.660102090 0.233057970 0.328059690 0.717250900 0.284671670 0.562082410 0.146787860 0.545932740 0.646473800 0.364877740 0.580304000 0.757360380 0.338849300 0.928064490 0.501992700 0.470597300 0.635341920 0.291977550 0.565516740 0.695116210 0.512400780 0.311179760 0.876003400 0.549039270 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) 0.47662249 0.22054380 0.49934377 0.58958474 0.45571825 0.42808261 0.31276745 0.35106615 0.66977860 0.35078512 0.55828695 0.50059091 0.33559042 0.21324770 0.58358121 0.61458870 0.29573273 0.45469438 0.29106133 0.51235095 0.64762384 0.49654445 0.59048319 0.43134670 0.34228544 0.10169495 0.68061589 0.22509401 0.19490076 0.48601324 0.66010209 0.23305797 0.32805969 0.71725090 0.28467167 0.56208241 0.14678786 0.54593274 0.64647380 0.36487774 0.58030400 0.75736038 0.33884930 0.92806449 0.50199270 0.47059730 0.63534192 0.29197755 0.56551674 0.69511621 0.51240078 0.31117976 0.87600340 0.54903927 position of ions in cartesian coordinates (Angst): 4.76622490 2.20543800 4.99343770 5.89584740 4.55718250 4.28082610 3.12767450 3.51066150 6.69778600 3.50785120 5.58286950 5.00590910 3.35590420 2.13247700 5.83581210 6.14588700 2.95732730 4.54694380 2.91061330 5.12350950 6.47623840 4.96544450 5.90483190 4.31346700 3.42285440 1.01694950 6.80615890 2.25094010 1.94900760 4.86013240 6.60102090 2.33057970 3.28059690 7.17250900 2.84671670 5.62082410 1.46787860 5.45932740 6.46473800 3.64877740 5.80304000 7.57360380 3.38849300 9.28064490 5.01992700 4.70597300 6.35341920 2.91977550 5.65516740 6.95116210 5.12400780 3.11179760 8.76003400 5.49039270 -------------------------------------------------------------------------------------------------------- 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 1350 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 : 632 total energy-change (2. order) : 0.3720293E+03 (-0.1432731E+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 = 1099.39967467 -Hartree energ DENC = -2889.80208098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18441800 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00026338 eigenvalues EBANDS = -270.47726090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.02930541 eV energy without entropy = 372.02956879 energy(sigma->0) = 372.02939320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3681001E+03 (-0.3562893E+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 = 1099.39967467 -Hartree energ DENC = -2889.80208098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18441800 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00833398 eigenvalues EBANDS = -638.58600646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92915721 eV energy without entropy = 3.92082323 energy(sigma->0) = 3.92637921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1005004E+03 (-0.1001652E+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 = 1099.39967467 -Hartree energ DENC = -2889.80208098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18441800 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01437414 eigenvalues EBANDS = -739.09247390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.57127008 eV energy without entropy = -96.58564422 energy(sigma->0) = -96.57606146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4608369E+01 (-0.4596855E+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 = 1099.39967467 -Hartree energ DENC = -2889.80208098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18441800 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01644824 eigenvalues EBANDS = -743.70291704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.17963912 eV energy without entropy = -101.19608736 energy(sigma->0) = -101.18512187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9172145E-01 (-0.9166780E-01) number of electron 50.0000200 magnetization augmentation part 2.6997278 magnetization Broyden mixing: rms(total) = 0.22755E+01 rms(broyden)= 0.22746E+01 rms(prec ) = 0.27773E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -2889.80208098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18441800 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01621248 eigenvalues EBANDS = -743.79440273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27136057 eV energy without entropy = -101.28757305 energy(sigma->0) = -101.27676473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8659104E+01 (-0.3081566E+01) number of electron 50.0000167 magnetization augmentation part 2.1318277 magnetization Broyden mixing: rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01 rms(prec ) = 0.13229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 1.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -2991.71713051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00960612 PAW double counting = 3166.20058505 -3104.59540882 entropy T*S EENTRO = 0.01691377 eigenvalues EBANDS = -638.56164828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.61225681 eV energy without entropy = -92.62917058 energy(sigma->0) = -92.61789473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8596622E+00 (-0.1724775E+00) number of electron 50.0000164 magnetization augmentation part 2.0453598 magnetization Broyden mixing: rms(total) = 0.48065E+00 rms(broyden)= 0.48058E+00 rms(prec ) = 0.58410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 1.1148 1.4459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3018.38586834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19318271 PAW double counting = 4898.14221367 -4836.66699328 entropy T*S EENTRO = 0.01517810 eigenvalues EBANDS = -613.08513331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75259458 eV energy without entropy = -91.76777268 energy(sigma->0) = -91.75765395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3751042E+00 (-0.5401439E-01) number of electron 50.0000165 magnetization augmentation part 2.0649151 magnetization Broyden mixing: rms(total) = 0.16206E+00 rms(broyden)= 0.16204E+00 rms(prec ) = 0.22113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 2.1955 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3034.02403251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48953847 PAW double counting = 5679.41445488 -5617.95155725 entropy T*S EENTRO = 0.01369529 eigenvalues EBANDS = -598.35441517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37749040 eV energy without entropy = -91.39118570 energy(sigma->0) = -91.38205550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8190273E-01 (-0.1309197E-01) number of electron 50.0000165 magnetization augmentation part 2.0665848 magnetization Broyden mixing: rms(total) = 0.42077E-01 rms(broyden)= 0.42056E-01 rms(prec ) = 0.85125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 2.4352 1.0954 1.0954 1.6783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3049.79333733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48878323 PAW double counting = 5983.08714134 -5921.67903724 entropy T*S EENTRO = 0.01341254 eigenvalues EBANDS = -583.44737608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29558767 eV energy without entropy = -91.30900021 energy(sigma->0) = -91.30005852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9088303E-02 (-0.4133334E-02) number of electron 50.0000165 magnetization augmentation part 2.0565391 magnetization Broyden mixing: rms(total) = 0.29163E-01 rms(broyden)= 0.29152E-01 rms(prec ) = 0.52609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6516 2.4908 2.4908 0.9548 1.1609 1.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3059.52764762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86702621 PAW double counting = 5995.37819161 -5933.98320992 entropy T*S EENTRO = 0.01376672 eigenvalues EBANDS = -574.06945224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28649937 eV energy without entropy = -91.30026609 energy(sigma->0) = -91.29108828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4398023E-02 (-0.1213879E-02) number of electron 50.0000165 magnetization augmentation part 2.0633923 magnetization Broyden mixing: rms(total) = 0.14383E-01 rms(broyden)= 0.14374E-01 rms(prec ) = 0.29831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6432 2.7713 1.8994 1.8994 0.9608 1.1643 1.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3061.09551883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78697402 PAW double counting = 5914.70867520 -5853.26795750 entropy T*S EENTRO = 0.01387947 eigenvalues EBANDS = -572.47177562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29089739 eV energy without entropy = -91.30477686 energy(sigma->0) = -91.29552388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3138404E-02 (-0.2725942E-03) number of electron 50.0000165 magnetization augmentation part 2.0627119 magnetization Broyden mixing: rms(total) = 0.89309E-02 rms(broyden)= 0.89301E-02 rms(prec ) = 0.18028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7844 3.6254 2.5218 2.0868 1.1482 1.1482 0.9800 0.9800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3064.09156431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89288776 PAW double counting = 5938.60963244 -5877.16905377 entropy T*S EENTRO = 0.01375112 eigenvalues EBANDS = -569.58451491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29403580 eV energy without entropy = -91.30778692 energy(sigma->0) = -91.29861951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3550621E-02 (-0.1289830E-03) number of electron 50.0000165 magnetization augmentation part 2.0618202 magnetization Broyden mixing: rms(total) = 0.53562E-02 rms(broyden)= 0.53546E-02 rms(prec ) = 0.97972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7612 3.7189 2.2924 2.2924 0.9387 1.1804 1.1804 1.2433 1.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3065.64449941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89742085 PAW double counting = 5930.81061519 -5869.36591505 entropy T*S EENTRO = 0.01378283 eigenvalues EBANDS = -568.04381669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29758642 eV energy without entropy = -91.31136925 energy(sigma->0) = -91.30218070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 751 total energy-change (2. order) :-0.3677579E-02 (-0.1194346E-03) number of electron 50.0000165 magnetization augmentation part 2.0623438 magnetization Broyden mixing: rms(total) = 0.54588E-02 rms(broyden)= 0.54564E-02 rms(prec ) = 0.79606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8475 5.1202 2.5489 2.3615 0.9076 1.1246 1.1769 1.1769 1.1055 1.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.12488768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89667835 PAW double counting = 5935.90645465 -5874.46332516 entropy T*S EENTRO = 0.01403872 eigenvalues EBANDS = -567.56504875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30126400 eV energy without entropy = -91.31530272 energy(sigma->0) = -91.30594357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1033502E-02 (-0.4116333E-04) number of electron 50.0000165 magnetization augmentation part 2.0610876 magnetization Broyden mixing: rms(total) = 0.39854E-02 rms(broyden)= 0.39842E-02 rms(prec ) = 0.56358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8655 5.7917 2.7500 2.0702 2.0702 1.1394 1.1394 0.9465 0.9465 0.9007 0.9007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.46308619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90743208 PAW double counting = 5940.94311939 -5879.50307728 entropy T*S EENTRO = 0.01396676 eigenvalues EBANDS = -567.23547813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30229750 eV energy without entropy = -91.31626426 energy(sigma->0) = -91.30695309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1009334E-02 (-0.2279803E-04) number of electron 50.0000165 magnetization augmentation part 2.0613661 magnetization Broyden mixing: rms(total) = 0.13070E-02 rms(broyden)= 0.13050E-02 rms(prec ) = 0.24222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9971 6.8605 3.1466 2.5569 1.9706 1.1670 1.1670 1.2176 0.9864 0.9402 0.9775 0.9775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.40114107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89816114 PAW double counting = 5937.02350241 -5875.58225674 entropy T*S EENTRO = 0.01391375 eigenvalues EBANDS = -567.29031220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30330683 eV energy without entropy = -91.31722059 energy(sigma->0) = -91.30794475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.8993332E-03 (-0.1345230E-04) number of electron 50.0000165 magnetization augmentation part 2.0616266 magnetization Broyden mixing: rms(total) = 0.15778E-02 rms(broyden)= 0.15770E-02 rms(prec ) = 0.20992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 7.1453 3.3969 2.5846 2.1331 1.6746 0.9927 0.9927 1.1480 1.1480 0.9597 0.9597 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.38206194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89656099 PAW double counting = 5936.70407409 -5875.26210362 entropy T*S EENTRO = 0.01387839 eigenvalues EBANDS = -567.30937995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30420617 eV energy without entropy = -91.31808455 energy(sigma->0) = -91.30883230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2751411E-03 (-0.2859414E-05) number of electron 50.0000165 magnetization augmentation part 2.0615671 magnetization Broyden mixing: rms(total) = 0.71681E-03 rms(broyden)= 0.71668E-03 rms(prec ) = 0.92939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0497 7.3160 4.0715 2.5594 2.5594 1.8354 1.0395 1.0395 1.1462 1.1462 1.0664 1.0664 0.9239 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.34061463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89431689 PAW double counting = 5935.57004151 -5874.12767577 entropy T*S EENTRO = 0.01391375 eigenvalues EBANDS = -567.34928893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30448131 eV energy without entropy = -91.31839506 energy(sigma->0) = -91.30911923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1091942E-03 (-0.2818062E-05) number of electron 50.0000165 magnetization augmentation part 2.0614953 magnetization Broyden mixing: rms(total) = 0.49593E-03 rms(broyden)= 0.49523E-03 rms(prec ) = 0.62984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0010 7.5264 4.3382 2.5475 2.5475 1.8475 1.0411 1.0411 1.1582 1.1582 1.2056 0.9537 0.9537 0.8476 0.8476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.32988038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89383636 PAW double counting = 5935.47001142 -5874.02755181 entropy T*S EENTRO = 0.01392806 eigenvalues EBANDS = -567.35976003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30459050 eV energy without entropy = -91.31851857 energy(sigma->0) = -91.30923319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1922668E-04 (-0.1502490E-06) number of electron 50.0000165 magnetization augmentation part 2.0614733 magnetization Broyden mixing: rms(total) = 0.28649E-03 rms(broyden)= 0.28647E-03 rms(prec ) = 0.38146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0237 7.7845 4.5950 2.6891 2.5117 1.9605 1.0627 1.0627 1.1249 1.1249 1.1763 1.1763 1.2235 1.0371 0.9557 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.33643612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89432355 PAW double counting = 5935.87581927 -5874.43355536 entropy T*S EENTRO = 0.01392019 eigenvalues EBANDS = -567.35350714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30460973 eV energy without entropy = -91.31852992 energy(sigma->0) = -91.30924979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2541826E-04 (-0.4384015E-06) number of electron 50.0000165 magnetization augmentation part 2.0614590 magnetization Broyden mixing: rms(total) = 0.11893E-03 rms(broyden)= 0.11853E-03 rms(prec ) = 0.16444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0243 7.9347 4.8162 2.8796 2.6108 2.0417 1.8077 1.0630 1.0630 1.1568 1.1568 1.1241 1.1241 0.9339 0.9339 0.8710 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.34147965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89471675 PAW double counting = 5936.09870122 -5874.65660363 entropy T*S EENTRO = 0.01391053 eigenvalues EBANDS = -567.34870624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30463515 eV energy without entropy = -91.31854568 energy(sigma->0) = -91.30927199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6381840E-05 (-0.9934558E-07) number of electron 50.0000165 magnetization augmentation part 2.0614590 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.39967467 -Hartree energ DENC = -3066.34054008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89467434 PAW double counting = 5936.16541721 -5874.72336044 entropy T*S EENTRO = 0.01391242 eigenvalues EBANDS = -567.34957084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30464153 eV energy without entropy = -91.31855395 energy(sigma->0) = -91.30927900 -------------------------------------------------------------------------------------------------------- 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 -79.7340 2 -79.7074 3 -79.7313 4 -79.7171 5 -93.1267 6 -93.1277 7 -93.1611 8 -93.1296 9 -39.6677 10 -39.6869 11 -39.6373 12 -39.6222 13 -39.7679 14 -39.7410 15 -40.5410 16 -39.6819 17 -39.6364 18 -40.5276 E-fermi : -5.7007 XC(G=0): -2.5793 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3540 2.00000 2 -23.8182 2.00000 3 -23.8050 2.00000 4 -23.2568 2.00000 5 -14.2879 2.00000 6 -13.0872 2.00000 7 -13.0411 2.00000 8 -11.0754 2.00000 9 -10.3413 2.00000 10 -9.6358 2.00000 11 -9.3430 2.00000 12 -9.3190 2.00000 13 -9.1988 2.00000 14 -9.0160 2.00000 15 -8.7325 2.00000 16 -8.6483 2.00000 17 -8.1437 2.00000 18 -7.5883 2.00000 19 -7.5707 2.00000 20 -7.2360 2.00000 21 -7.0431 2.00000 22 -6.8578 2.00000 23 -6.2414 2.00089 24 -6.1579 2.00571 25 -5.8624 1.98417 26 0.1729 0.00000 27 0.3619 0.00000 28 0.5438 0.00000 29 0.6103 0.00000 30 0.7599 0.00000 31 1.1775 0.00000 32 1.3800 0.00000 33 1.5105 0.00000 34 1.5717 0.00000 35 1.8146 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3544 2.00000 2 -23.8187 2.00000 3 -23.8054 2.00000 4 -23.2573 2.00000 5 -14.2881 2.00000 6 -13.0875 2.00000 7 -13.0416 2.00000 8 -11.0758 2.00000 9 -10.3399 2.00000 10 -9.6372 2.00000 11 -9.3432 2.00000 12 -9.3196 2.00000 13 -9.2011 2.00000 14 -9.0161 2.00000 15 -8.7316 2.00000 16 -8.6495 2.00000 17 -8.1439 2.00000 18 -7.5898 2.00000 19 -7.5719 2.00000 20 -7.2364 2.00000 21 -7.0441 2.00000 22 -6.8587 2.00000 23 -6.2409 2.00090 24 -6.1575 2.00576 25 -5.8675 1.99635 26 0.3034 0.00000 27 0.3362 0.00000 28 0.5203 0.00000 29 0.7353 0.00000 30 0.7983 0.00000 31 0.9266 0.00000 32 1.3202 0.00000 33 1.4746 0.00000 34 1.5393 0.00000 35 1.7753 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3545 2.00000 2 -23.8186 2.00000 3 -23.8055 2.00000 4 -23.2573 2.00000 5 -14.2876 2.00000 6 -13.0890 2.00000 7 -13.0423 2.00000 8 -11.0749 2.00000 9 -10.2714 2.00000 10 -9.7234 2.00000 11 -9.4849 2.00000 12 -9.3088 2.00000 13 -9.1908 2.00000 14 -8.8494 2.00000 15 -8.7325 2.00000 16 -8.6465 2.00000 17 -8.1625 2.00000 18 -7.5886 2.00000 19 -7.5705 2.00000 20 -7.2315 2.00000 21 -7.0520 2.00000 22 -6.8721 2.00000 23 -6.2390 2.00094 24 -6.1581 2.00570 25 -5.8641 1.98843 26 0.2422 0.00000 27 0.3208 0.00000 28 0.5148 0.00000 29 0.6150 0.00000 30 0.9672 0.00000 31 0.9850 0.00000 32 1.3795 0.00000 33 1.5899 0.00000 34 1.6858 0.00000 35 1.8244 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3544 2.00000 2 -23.8187 2.00000 3 -23.8055 2.00000 4 -23.2573 2.00000 5 -14.2881 2.00000 6 -13.0874 2.00000 7 -13.0414 2.00000 8 -11.0759 2.00000 9 -10.3413 2.00000 10 -9.6364 2.00000 11 -9.3436 2.00000 12 -9.3196 2.00000 13 -9.1992 2.00000 14 -9.0170 2.00000 15 -8.7333 2.00000 16 -8.6482 2.00000 17 -8.1446 2.00000 18 -7.5892 2.00000 19 -7.5713 2.00000 20 -7.2364 2.00000 21 -7.0424 2.00000 22 -6.8587 2.00000 23 -6.2437 2.00084 24 -6.1578 2.00572 25 -5.8643 1.98882 26 0.2358 0.00000 27 0.4882 0.00000 28 0.5112 0.00000 29 0.7186 0.00000 30 0.7350 0.00000 31 0.7873 0.00000 32 1.3448 0.00000 33 1.4793 0.00000 34 1.6991 0.00000 35 1.7873 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3543 2.00000 2 -23.8186 2.00000 3 -23.8055 2.00000 4 -23.2574 2.00000 5 -14.2875 2.00000 6 -13.0890 2.00000 7 -13.0425 2.00000 8 -11.0749 2.00000 9 -10.2695 2.00000 10 -9.7236 2.00000 11 -9.4854 2.00000 12 -9.3094 2.00000 13 -9.1924 2.00000 14 -8.8486 2.00000 15 -8.7312 2.00000 16 -8.6471 2.00000 17 -8.1622 2.00000 18 -7.5889 2.00000 19 -7.5706 2.00000 20 -7.2312 2.00000 21 -7.0526 2.00000 22 -6.8721 2.00000 23 -6.2380 2.00097 24 -6.1571 2.00581 25 -5.8684 1.99836 26 0.3433 0.00000 27 0.3506 0.00000 28 0.5260 0.00000 29 0.6213 0.00000 30 0.9453 0.00000 31 1.0439 0.00000 32 1.3867 0.00000 33 1.4294 0.00000 34 1.5409 0.00000 35 1.6782 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3544 2.00000 2 -23.8186 2.00000 3 -23.8055 2.00000 4 -23.2573 2.00000 5 -14.2875 2.00000 6 -13.0890 2.00000 7 -13.0423 2.00000 8 -11.0749 2.00000 9 -10.2711 2.00000 10 -9.7234 2.00000 11 -9.4851 2.00000 12 -9.3088 2.00000 13 -9.1911 2.00000 14 -8.8493 2.00000 15 -8.7326 2.00000 16 -8.6459 2.00000 17 -8.1629 2.00000 18 -7.5884 2.00000 19 -7.5704 2.00000 20 -7.2312 2.00000 21 -7.0509 2.00000 22 -6.8722 2.00000 23 -6.2406 2.00091 24 -6.1572 2.00579 25 -5.8652 1.99108 26 0.2318 0.00000 27 0.3564 0.00000 28 0.5742 0.00000 29 0.7005 0.00000 30 0.9373 0.00000 31 1.0829 0.00000 32 1.2860 0.00000 33 1.4759 0.00000 34 1.4978 0.00000 35 1.7571 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3544 2.00000 2 -23.8187 2.00000 3 -23.8054 2.00000 4 -23.2572 2.00000 5 -14.2882 2.00000 6 -13.0875 2.00000 7 -13.0416 2.00000 8 -11.0758 2.00000 9 -10.3395 2.00000 10 -9.6373 2.00000 11 -9.3432 2.00000 12 -9.3198 2.00000 13 -9.2009 2.00000 14 -9.0167 2.00000 15 -8.7315 2.00000 16 -8.6489 2.00000 17 -8.1445 2.00000 18 -7.5897 2.00000 19 -7.5715 2.00000 20 -7.2361 2.00000 21 -7.0429 2.00000 22 -6.8585 2.00000 23 -6.2426 2.00086 24 -6.1567 2.00585 25 -5.8688 1.99922 26 0.2818 0.00000 27 0.4137 0.00000 28 0.5265 0.00000 29 0.7624 0.00000 30 0.9044 0.00000 31 0.9646 0.00000 32 1.1464 0.00000 33 1.4354 0.00000 34 1.6321 0.00000 35 1.7099 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3540 2.00000 2 -23.8183 2.00000 3 -23.8050 2.00000 4 -23.2569 2.00000 5 -14.2874 2.00000 6 -13.0887 2.00000 7 -13.0423 2.00000 8 -11.0745 2.00000 9 -10.2690 2.00000 10 -9.7233 2.00000 11 -9.4852 2.00000 12 -9.3090 2.00000 13 -9.1923 2.00000 14 -8.8483 2.00000 15 -8.7308 2.00000 16 -8.6462 2.00000 17 -8.1622 2.00000 18 -7.5883 2.00000 19 -7.5701 2.00000 20 -7.2300 2.00000 21 -7.0510 2.00000 22 -6.8714 2.00000 23 -6.2390 2.00094 24 -6.1557 2.00596 25 -5.8691 2.00000 26 0.2799 0.00000 27 0.3983 0.00000 28 0.5469 0.00000 29 0.6569 0.00000 30 1.0780 0.00000 31 1.2083 0.00000 32 1.3537 0.00000 33 1.4544 0.00000 34 1.5367 0.00000 35 1.7057 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 13.689 -16.773 -0.033 -0.019 -0.000 0.041 0.024 0.000 -16.773 20.582 0.042 0.024 0.000 -0.053 -0.030 -0.000 -0.033 0.042 -10.251 0.013 -0.039 12.664 -0.018 0.053 -0.019 0.024 0.013 -10.256 0.062 -0.018 12.670 -0.083 -0.000 0.000 -0.039 0.062 -10.361 0.053 -0.083 12.810 0.041 -0.053 12.664 -0.018 0.053 -15.563 0.024 -0.071 0.024 -0.030 -0.018 12.670 -0.083 0.024 -15.571 0.111 0.000 -0.000 0.053 -0.083 12.810 -0.071 0.111 -15.760 total augmentation occupancy for first ion, spin component: 1 3.024 0.581 0.118 0.063 0.002 0.047 0.025 0.000 0.581 0.141 0.107 0.061 -0.000 0.021 0.012 0.000 0.118 0.107 2.259 -0.029 0.079 0.274 -0.018 0.054 0.063 0.061 -0.029 2.293 -0.122 -0.018 0.285 -0.084 0.002 -0.000 0.079 -0.122 2.489 0.054 -0.084 0.426 0.047 0.021 0.274 -0.018 0.054 0.037 -0.005 0.015 0.025 0.012 -0.018 0.285 -0.084 -0.005 0.041 -0.024 0.000 0.000 0.054 -0.084 0.426 0.015 -0.024 0.081 ------------------------ 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 306.79556 1202.26423 -409.66218 -91.26809 -148.53831 -677.80421 Hartree 965.65919 1661.19963 439.47781 -65.09624 -94.34143 -441.58518 E(xc) -204.58836 -204.10060 -204.94167 -0.00447 -0.18659 -0.60025 Local -1848.12059 -3422.98222 -620.74718 156.04861 235.18286 1096.40859 n-local 15.03705 14.60005 15.40304 -0.29748 0.57717 1.02483 augment 7.47530 6.98719 7.97945 0.06294 0.17359 0.68465 Kinetic 747.75766 732.59012 761.95789 0.47870 7.37656 21.52818 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4511397 -1.9085462 -2.9997904 -0.0760438 0.2438514 -0.3433802 in kB -3.9271604 -3.0578295 -4.8061962 -0.1218357 0.3906932 -0.5501560 external PRESSURE = -3.9303953 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 ----------------------------------------------------------------------------------------------- -.396E+02 0.179E+03 0.546E+02 0.395E+02 -.193E+03 -.624E+02 -.647E-01 0.133E+02 0.785E+01 0.230E-04 -.269E-03 -.147E-03 -.178E+03 -.611E+02 0.977E+02 0.192E+03 0.658E+02 -.103E+03 -.134E+02 -.460E+01 0.581E+01 0.113E-03 0.139E-03 -.183E-03 0.944E+02 0.485E+02 -.199E+03 -.942E+02 -.532E+02 0.220E+03 -.266E+00 0.475E+01 -.212E+02 -.194E-03 0.686E-04 0.602E-04 0.130E+03 -.131E+03 0.803E+02 -.147E+03 0.133E+03 -.951E+02 0.169E+02 -.269E+01 0.149E+02 -.118E-04 0.171E-03 -.694E-04 0.105E+03 0.146E+03 -.224E+02 -.107E+03 -.148E+03 0.228E+02 0.266E+01 0.250E+01 -.408E+00 0.133E-03 -.365E-03 -.227E-03 -.167E+03 0.856E+02 0.397E+02 0.170E+03 -.872E+02 -.401E+02 -.287E+01 0.172E+01 0.296E+00 -.204E-03 0.421E-03 -.105E-03 0.103E+03 -.106E+03 -.125E+03 -.104E+03 0.108E+03 0.127E+03 0.115E+01 -.196E+01 -.210E+01 -.141E-04 0.451E-03 -.604E-04 -.580E+02 -.158E+03 0.835E+02 0.585E+02 0.161E+03 -.842E+02 -.461E+00 -.292E+01 0.671E+00 0.166E-03 -.350E-03 -.639E-05 0.678E+01 0.392E+02 -.344E+02 -.660E+01 -.416E+02 0.366E+02 -.143E+00 0.245E+01 -.212E+01 -.792E-05 -.636E-04 0.337E-05 0.436E+02 0.199E+02 0.275E+02 -.460E+02 -.203E+02 -.297E+02 0.237E+01 0.399E+00 0.209E+01 0.806E-06 -.165E-04 0.240E-05 -.274E+02 0.251E+02 0.418E+02 0.284E+02 -.265E+02 -.446E+02 -.976E+00 0.135E+01 0.274E+01 -.148E-06 -.183E-05 -.354E-04 -.443E+02 0.119E+02 -.279E+02 0.465E+02 -.122E+02 0.302E+02 -.219E+01 0.218E+00 -.227E+01 0.369E-05 0.246E-04 0.585E-05 0.499E+02 -.182E+02 -.115E+02 -.531E+02 0.189E+02 0.115E+02 0.314E+01 -.739E+00 0.411E-01 0.133E-04 0.940E-05 0.326E-04 -.104E+02 -.285E+02 -.465E+02 0.120E+02 0.300E+02 0.489E+02 -.158E+01 -.143E+01 -.236E+01 -.661E-05 0.503E-04 0.316E-04 0.694E-01 -.701E+01 0.167E+02 0.172E+01 0.103E+02 -.198E+02 -.184E+01 -.343E+01 0.312E+01 0.233E-04 -.290E-04 0.341E-04 0.225E+01 -.253E+02 0.489E+02 -.280E+01 0.263E+02 -.519E+02 0.564E+00 -.963E+00 0.300E+01 0.252E-04 0.137E-04 -.138E-04 -.291E+02 -.406E+02 -.153E+02 0.305E+02 0.428E+02 0.170E+02 -.144E+01 -.221E+01 -.171E+01 -.367E-04 0.861E-05 -.222E-04 0.163E+02 0.101E+02 -.138E+02 -.181E+02 -.135E+02 0.168E+02 0.184E+01 0.345E+01 -.312E+01 0.515E-04 0.248E-04 -.330E-05 ----------------------------------------------------------------------------------------------- -.334E+01 -.922E+01 -.526E+01 0.568E-13 0.153E-12 -.320E-13 0.332E+01 0.922E+01 0.527E+01 0.764E-04 0.288E-03 -.704E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.76622 2.20544 4.99344 -0.190111 -0.146896 0.103153 5.89585 4.55718 4.28083 0.033970 0.024868 -0.022669 3.12767 3.51066 6.69779 -0.089567 0.067964 0.042456 3.50785 5.58287 5.00591 -0.108008 -0.003520 0.167335 3.35590 2.13248 5.83581 0.131738 -0.047317 0.003423 6.14589 2.95733 4.54694 0.165617 0.113209 -0.074764 2.91061 5.12351 6.47624 0.058021 0.072100 -0.116583 4.96544 5.90483 4.31347 0.041468 0.102221 -0.038894 3.42285 1.01695 6.80616 0.029601 0.011979 0.061773 2.25094 1.94901 4.86013 -0.038459 -0.014188 -0.052327 6.60102 2.33058 3.28060 0.027757 -0.008058 -0.020931 7.17251 2.84672 5.62082 -0.033371 -0.056534 0.009710 1.46788 5.45933 6.46474 -0.081321 -0.018481 0.041333 3.64878 5.80304 7.57360 -0.003330 0.070370 0.013146 3.38849 9.28064 5.01993 -0.043442 -0.162502 0.028536 4.70597 6.35342 2.91978 0.015312 -0.007046 0.027146 5.65517 6.95116 5.12401 0.043191 -0.058723 -0.059387 3.11180 8.76003 5.49039 0.040936 0.060556 -0.112455 ----------------------------------------------------------------------------------- total drift: -0.028053 0.000359 0.007749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3046415301 eV energy without entropy= -91.3185539458 energy(sigma->0) = -91.30927900 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.982 0.005 4.220 2 1.233 2.982 0.004 4.220 3 1.238 2.972 0.005 4.216 4 1.240 2.965 0.006 4.210 5 0.674 0.959 0.308 1.941 6 0.671 0.958 0.313 1.941 7 0.675 0.960 0.303 1.938 8 0.673 0.957 0.308 1.938 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 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): 159.473 User time (sec): 158.657 System time (sec): 0.816 Elapsed time (sec): 159.632 Maximum memory used (kb): 893360. Average memory used (kb): N/A Minor page faults: 172230 Major page faults: 0 Voluntary context switches: 3481