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 01:39:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.220 0.490- 5 1.64 6 1.64 2 0.563 0.460 0.402- 6 1.64 8 1.64 3 0.327 0.351 0.678- 7 1.64 5 1.65 4 0.371 0.581 0.545- 7 1.64 8 1.65 5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.506 0.604 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.329 0.099 0.662- 5 1.48 10 0.217 0.227 0.483- 5 1.49 11 0.663 0.242 0.326- 6 1.48 12 0.698 0.314 0.559- 6 1.49 13 0.153 0.539 0.666- 7 1.49 14 0.357 0.570 0.801- 7 1.49 15 0.333 0.853 0.421- 18 0.75 16 0.474 0.682 0.332- 8 1.48 17 0.609 0.673 0.536- 8 1.49 18 0.303 0.816 0.479- 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) 0.471144730 0.220495920 0.489739410 0.563173070 0.459552910 0.402300940 0.327208090 0.351208130 0.677683420 0.371272950 0.581401360 0.544960820 0.332459360 0.220612080 0.577241450 0.603646440 0.306692530 0.445013380 0.299545260 0.513249720 0.675736220 0.506154360 0.604335350 0.453629980 0.328887750 0.098800430 0.661830530 0.217347560 0.227491700 0.483301790 0.663019050 0.241981000 0.325694940 0.698469360 0.313878590 0.559450030 0.153396140 0.539008040 0.665861600 0.356594560 0.569702580 0.800917910 0.332710060 0.853225340 0.421059630 0.473709890 0.681761550 0.331881230 0.608801800 0.673130280 0.536093040 0.302545730 0.815990470 0.478661640 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) 0.47114473 0.22049592 0.48973941 0.56317307 0.45955291 0.40230094 0.32720809 0.35120813 0.67768342 0.37127295 0.58140136 0.54496082 0.33245936 0.22061208 0.57724145 0.60364644 0.30669253 0.44501338 0.29954526 0.51324972 0.67573622 0.50615436 0.60433535 0.45362998 0.32888775 0.09880043 0.66183053 0.21734756 0.22749170 0.48330179 0.66301905 0.24198100 0.32569494 0.69846936 0.31387859 0.55945003 0.15339614 0.53900804 0.66586160 0.35659456 0.56970258 0.80091791 0.33271006 0.85322534 0.42105963 0.47370989 0.68176155 0.33188123 0.60880180 0.67313028 0.53609304 0.30254573 0.81599047 0.47866164 position of ions in cartesian coordinates (Angst): 4.71144730 2.20495920 4.89739410 5.63173070 4.59552910 4.02300940 3.27208090 3.51208130 6.77683420 3.71272950 5.81401360 5.44960820 3.32459360 2.20612080 5.77241450 6.03646440 3.06692530 4.45013380 2.99545260 5.13249720 6.75736220 5.06154360 6.04335350 4.53629980 3.28887750 0.98800430 6.61830530 2.17347560 2.27491700 4.83301790 6.63019050 2.41981000 3.25694940 6.98469360 3.13878590 5.59450030 1.53396140 5.39008040 6.65861600 3.56594560 5.69702580 8.00917910 3.32710060 8.53225340 4.21059630 4.73709890 6.81761550 3.31881230 6.08801800 6.73130280 5.36093040 3.02545730 8.15990470 4.78661640 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1337 Maximum index for augmentation-charges 4064 (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) : 0.3762247E+03 (-0.1428490E+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 = 1097.15219735 -Hartree energ DENC = -2887.15678973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22009605 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00620375 eigenvalues EBANDS = -266.72178695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.22473847 eV energy without entropy = 376.21853472 energy(sigma->0) = 376.22267055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3727290E+03 (-0.3597142E+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 = 1097.15219735 -Hartree energ DENC = -2887.15678973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22009605 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00468663 eigenvalues EBANDS = -639.44929207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.49571623 eV energy without entropy = 3.49102960 energy(sigma->0) = 3.49415402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1002903E+03 (-0.9995139E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -2887.15678973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22009605 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01536236 eigenvalues EBANDS = -739.75029432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79461030 eV energy without entropy = -96.80997266 energy(sigma->0) = -96.79973108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4408226E+01 (-0.4398012E+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 = 1097.15219735 -Hartree energ DENC = -2887.15678973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22009605 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02000605 eigenvalues EBANDS = -744.16316376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.20283604 eV energy without entropy = -101.22284209 energy(sigma->0) = -101.20950472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8691382E-01 (-0.8687852E-01) number of electron 50.0000147 magnetization augmentation part 2.7007296 magnetization Broyden mixing: rms(total) = 0.22785E+01 rms(broyden)= 0.22777E+01 rms(prec ) = 0.27806E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -2887.15678973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22009605 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01961761 eigenvalues EBANDS = -744.24968913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28974986 eV energy without entropy = -101.30936747 energy(sigma->0) = -101.29628906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8668601E+01 (-0.3079595E+01) number of electron 50.0000123 magnetization augmentation part 2.1342594 magnetization Broyden mixing: rms(total) = 0.11944E+01 rms(broyden)= 0.11940E+01 rms(prec ) = 0.13271E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 1.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -2989.26449750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.04282434 PAW double counting = 3169.26790520 -3107.66586629 entropy T*S EENTRO = 0.01953107 eigenvalues EBANDS = -638.80839457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62114921 eV energy without entropy = -92.64068028 energy(sigma->0) = -92.62765957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8764212E+00 (-0.1717063E+00) number of electron 50.0000121 magnetization augmentation part 2.0466526 magnetization Broyden mixing: rms(total) = 0.48071E+00 rms(broyden)= 0.48064E+00 rms(prec ) = 0.58494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.1153 1.4423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3016.19929300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24212204 PAW double counting = 4912.21161856 -4850.74347010 entropy T*S EENTRO = 0.01678807 eigenvalues EBANDS = -613.05984213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74472801 eV energy without entropy = -91.76151608 energy(sigma->0) = -91.75032404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3793116E+00 (-0.5528504E-01) number of electron 50.0000122 magnetization augmentation part 2.0661009 magnetization Broyden mixing: rms(total) = 0.16302E+00 rms(broyden)= 0.16301E+00 rms(prec ) = 0.22256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1942 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3031.92657407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53974210 PAW double counting = 5687.15654810 -5625.70082626 entropy T*S EENTRO = 0.01502614 eigenvalues EBANDS = -598.23668099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36541642 eV energy without entropy = -91.38044257 energy(sigma->0) = -91.37042514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8298028E-01 (-0.1317542E-01) number of electron 50.0000122 magnetization augmentation part 2.0684323 magnetization Broyden mixing: rms(total) = 0.42481E-01 rms(broyden)= 0.42460E-01 rms(prec ) = 0.86156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5942 2.4576 1.0983 1.0983 1.7227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3047.78354907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54064186 PAW double counting = 5995.25341641 -5933.85170362 entropy T*S EENTRO = 0.01491781 eigenvalues EBANDS = -583.24350808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28243614 eV energy without entropy = -91.29735395 energy(sigma->0) = -91.28740875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8974545E-02 (-0.4714171E-02) number of electron 50.0000121 magnetization augmentation part 2.0576117 magnetization Broyden mixing: rms(total) = 0.30762E-01 rms(broyden)= 0.30749E-01 rms(prec ) = 0.53550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6551 2.4997 2.4997 0.9511 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3058.03317961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94149996 PAW double counting = 6009.16634818 -5947.78039268 entropy T*S EENTRO = 0.01527286 eigenvalues EBANDS = -573.37035886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27346160 eV energy without entropy = -91.28873446 energy(sigma->0) = -91.27855255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4656696E-02 (-0.1406620E-02) number of electron 50.0000122 magnetization augmentation part 2.0652628 magnetization Broyden mixing: rms(total) = 0.15304E-01 rms(broyden)= 0.15295E-01 rms(prec ) = 0.30270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6707 2.8119 1.9741 1.9741 0.9485 1.1577 1.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3059.15297743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83629373 PAW double counting = 5921.40174771 -5859.96637651 entropy T*S EENTRO = 0.01518769 eigenvalues EBANDS = -572.19934203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27811829 eV energy without entropy = -91.29330598 energy(sigma->0) = -91.28318086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2876637E-02 (-0.3044494E-03) number of electron 50.0000122 magnetization augmentation part 2.0657815 magnetization Broyden mixing: rms(total) = 0.12034E-01 rms(broyden)= 0.12033E-01 rms(prec ) = 0.20052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7847 3.6369 2.5768 1.9738 0.9937 1.0202 1.1458 1.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3062.14051350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93746007 PAW double counting = 5942.56571116 -5881.12804097 entropy T*S EENTRO = 0.01514890 eigenvalues EBANDS = -569.31810914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28099493 eV energy without entropy = -91.29614383 energy(sigma->0) = -91.28604456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3660954E-02 (-0.1660672E-03) number of electron 50.0000121 magnetization augmentation part 2.0629431 magnetization Broyden mixing: rms(total) = 0.45195E-02 rms(broyden)= 0.45155E-02 rms(prec ) = 0.89847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8472 4.3546 2.5412 2.1560 1.3797 0.9451 1.0648 1.1680 1.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3063.76328417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95561515 PAW double counting = 5944.58953116 -5883.15395140 entropy T*S EENTRO = 0.01519294 eigenvalues EBANDS = -567.71510811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28465589 eV energy without entropy = -91.29984883 energy(sigma->0) = -91.28972020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3271790E-02 (-0.5972543E-04) number of electron 50.0000121 magnetization augmentation part 2.0624529 magnetization Broyden mixing: rms(total) = 0.36185E-02 rms(broyden)= 0.36163E-02 rms(prec ) = 0.57895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9221 5.4636 2.6761 2.3732 1.5453 0.9136 1.0920 1.0920 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.39699680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96410977 PAW double counting = 5951.22436149 -5889.78980151 entropy T*S EENTRO = 0.01521747 eigenvalues EBANDS = -567.09216665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28792768 eV energy without entropy = -91.30314515 energy(sigma->0) = -91.29300017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1688945E-02 (-0.1880286E-04) number of electron 50.0000121 magnetization augmentation part 2.0618532 magnetization Broyden mixing: rms(total) = 0.40112E-02 rms(broyden)= 0.40107E-02 rms(prec ) = 0.53821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9780 6.1510 2.7783 2.3930 1.9314 1.2032 1.2032 0.9500 0.9500 1.1098 1.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.66715018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97101105 PAW double counting = 5953.35222120 -5891.91987304 entropy T*S EENTRO = 0.01520999 eigenvalues EBANDS = -566.82838419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28961662 eV energy without entropy = -91.30482661 energy(sigma->0) = -91.29468662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1275187E-02 (-0.3793801E-04) number of electron 50.0000121 magnetization augmentation part 2.0632104 magnetization Broyden mixing: rms(total) = 0.19960E-02 rms(broyden)= 0.19932E-02 rms(prec ) = 0.27600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0047 6.8574 3.2187 2.5379 1.9559 1.1575 1.1575 1.1824 0.9433 0.9735 1.0339 1.0339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.46195407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95397825 PAW double counting = 5944.48914560 -5883.05333865 entropy T*S EENTRO = 0.01517971 eigenvalues EBANDS = -567.02125120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29089181 eV energy without entropy = -91.30607152 energy(sigma->0) = -91.29595171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3159740E-03 (-0.6255165E-05) number of electron 50.0000121 magnetization augmentation part 2.0632886 magnetization Broyden mixing: rms(total) = 0.13962E-02 rms(broyden)= 0.13958E-02 rms(prec ) = 0.18172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 6.9994 3.3707 2.6021 2.1234 1.5390 1.1038 1.1038 1.1269 1.1269 0.8843 0.8843 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.46832959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95402425 PAW double counting = 5945.69004307 -5884.25473295 entropy T*S EENTRO = 0.01519420 eigenvalues EBANDS = -567.01475530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29120778 eV energy without entropy = -91.30640198 energy(sigma->0) = -91.29627251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2650028E-03 (-0.4812600E-05) number of electron 50.0000121 magnetization augmentation part 2.0632240 magnetization Broyden mixing: rms(total) = 0.12939E-02 rms(broyden)= 0.12935E-02 rms(prec ) = 0.15977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0200 7.2952 4.0635 2.5150 2.5150 1.8308 1.1534 1.1534 1.0688 1.0688 0.9172 0.9172 0.8809 0.8809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.42726787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95206586 PAW double counting = 5945.32851336 -5883.89306863 entropy T*S EENTRO = 0.01519695 eigenvalues EBANDS = -567.05426100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29147278 eV energy without entropy = -91.30666974 energy(sigma->0) = -91.29653844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8500874E-04 (-0.1044822E-05) number of electron 50.0000121 magnetization augmentation part 2.0630219 magnetization Broyden mixing: rms(total) = 0.60265E-03 rms(broyden)= 0.60250E-03 rms(prec ) = 0.77446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0159 7.5621 4.2790 2.7381 2.3400 1.9308 1.0039 1.0039 1.1672 1.1672 1.1038 1.1038 0.9468 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.43421197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95295155 PAW double counting = 5946.32304291 -5884.88805182 entropy T*S EENTRO = 0.01519512 eigenvalues EBANDS = -567.04783212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29155779 eV energy without entropy = -91.30675291 energy(sigma->0) = -91.29662283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3473180E-04 (-0.1392378E-05) number of electron 50.0000121 magnetization augmentation part 2.0629069 magnetization Broyden mixing: rms(total) = 0.26468E-03 rms(broyden)= 0.26380E-03 rms(prec ) = 0.36095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0127 7.7701 4.5663 2.6755 2.6755 1.7052 1.7052 0.9641 0.9641 1.1192 1.1192 1.1097 1.1097 0.9236 0.9236 0.8593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.44887745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95396683 PAW double counting = 5946.72275027 -5885.28791123 entropy T*S EENTRO = 0.01519192 eigenvalues EBANDS = -567.03406142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29159252 eV energy without entropy = -91.30678444 energy(sigma->0) = -91.29665650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1947049E-04 (-0.3542457E-06) number of electron 50.0000121 magnetization augmentation part 2.0629120 magnetization Broyden mixing: rms(total) = 0.30841E-03 rms(broyden)= 0.30836E-03 rms(prec ) = 0.38869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9966 7.8667 4.7404 2.7425 2.6167 1.8542 1.8542 0.9917 0.9917 1.1931 1.1931 1.1095 1.1095 0.9448 0.9448 0.8965 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.44082685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95349477 PAW double counting = 5946.70783906 -5885.27297321 entropy T*S EENTRO = 0.01519182 eigenvalues EBANDS = -567.04168614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29161200 eV energy without entropy = -91.30680381 energy(sigma->0) = -91.29667593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.6450654E-05 (-0.9216457E-07) number of electron 50.0000121 magnetization augmentation part 2.0629120 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.15219735 -Hartree energ DENC = -3064.44200665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95358587 PAW double counting = 5946.78401937 -5885.34915069 entropy T*S EENTRO = 0.01519226 eigenvalues EBANDS = -567.04060715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29161845 eV energy without entropy = -91.30681071 energy(sigma->0) = -91.29668253 -------------------------------------------------------------------------------------------------------- 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 -79.7031 2 -79.6907 3 -79.7025 4 -79.7619 5 -93.1318 6 -93.1083 7 -93.1549 8 -93.1316 9 -39.7098 10 -39.6650 11 -39.6957 12 -39.6414 13 -39.6919 14 -39.6988 15 -40.3965 16 -39.7065 17 -39.6885 18 -40.4193 E-fermi : -5.7414 XC(G=0): -2.5858 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3473 2.00000 2 -23.8178 2.00000 3 -23.8013 2.00000 4 -23.2500 2.00000 5 -14.2920 2.00000 6 -13.0999 2.00000 7 -13.0001 2.00000 8 -11.0536 2.00000 9 -10.3332 2.00000 10 -9.7322 2.00000 11 -9.5364 2.00000 12 -9.2524 2.00000 13 -9.1659 2.00000 14 -8.9291 2.00000 15 -8.7417 2.00000 16 -8.4918 2.00000 17 -8.0949 2.00000 18 -7.6857 2.00000 19 -7.6334 2.00000 20 -7.1583 2.00000 21 -6.9557 2.00000 22 -6.8208 2.00000 23 -6.2221 2.00353 24 -6.1859 2.00731 25 -5.9042 1.98696 26 0.1945 0.00000 27 0.3915 0.00000 28 0.4822 0.00000 29 0.6067 0.00000 30 0.7736 0.00000 31 1.3119 0.00000 32 1.4225 0.00000 33 1.5166 0.00000 34 1.5425 0.00000 35 1.7551 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3477 2.00000 2 -23.8182 2.00000 3 -23.8018 2.00000 4 -23.2505 2.00000 5 -14.2922 2.00000 6 -13.1003 2.00000 7 -13.0003 2.00000 8 -11.0542 2.00000 9 -10.3318 2.00000 10 -9.7340 2.00000 11 -9.5366 2.00000 12 -9.2529 2.00000 13 -9.1671 2.00000 14 -8.9295 2.00000 15 -8.7419 2.00000 16 -8.4924 2.00000 17 -8.0954 2.00000 18 -7.6864 2.00000 19 -7.6345 2.00000 20 -7.1594 2.00000 21 -6.9566 2.00000 22 -6.8220 2.00000 23 -6.2207 2.00363 24 -6.1843 2.00752 25 -5.9110 2.00255 26 0.3126 0.00000 27 0.3710 0.00000 28 0.5687 0.00000 29 0.6605 0.00000 30 0.7518 0.00000 31 0.9690 0.00000 32 1.3805 0.00000 33 1.4915 0.00000 34 1.6780 0.00000 35 1.7231 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3477 2.00000 2 -23.8183 2.00000 3 -23.8017 2.00000 4 -23.2505 2.00000 5 -14.2915 2.00000 6 -13.1021 2.00000 7 -13.0006 2.00000 8 -11.0527 2.00000 9 -10.3072 2.00000 10 -9.7256 2.00000 11 -9.5882 2.00000 12 -9.3116 2.00000 13 -9.1620 2.00000 14 -8.9055 2.00000 15 -8.6566 2.00000 16 -8.4930 2.00000 17 -8.1311 2.00000 18 -7.6787 2.00000 19 -7.6339 2.00000 20 -7.1608 2.00000 21 -6.9508 2.00000 22 -6.8363 2.00000 23 -6.2290 2.00305 24 -6.1871 2.00713 25 -5.8989 1.97359 26 0.2710 0.00000 27 0.4581 0.00000 28 0.5027 0.00000 29 0.6480 0.00000 30 0.9191 0.00000 31 1.1507 0.00000 32 1.2622 0.00000 33 1.4720 0.00000 34 1.5681 0.00000 35 1.7134 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3477 2.00000 2 -23.8183 2.00000 3 -23.8017 2.00000 4 -23.2505 2.00000 5 -14.2922 2.00000 6 -13.1002 2.00000 7 -13.0003 2.00000 8 -11.0541 2.00000 9 -10.3332 2.00000 10 -9.7327 2.00000 11 -9.5368 2.00000 12 -9.2529 2.00000 13 -9.1668 2.00000 14 -8.9297 2.00000 15 -8.7421 2.00000 16 -8.4913 2.00000 17 -8.0959 2.00000 18 -7.6864 2.00000 19 -7.6344 2.00000 20 -7.1596 2.00000 21 -6.9550 2.00000 22 -6.8217 2.00000 23 -6.2226 2.00349 24 -6.1877 2.00707 25 -5.9061 1.99153 26 0.2816 0.00000 27 0.4347 0.00000 28 0.5363 0.00000 29 0.6295 0.00000 30 0.7474 0.00000 31 0.8955 0.00000 32 1.3124 0.00000 33 1.6070 0.00000 34 1.6479 0.00000 35 1.7818 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3477 2.00000 2 -23.8182 2.00000 3 -23.8016 2.00000 4 -23.2505 2.00000 5 -14.2914 2.00000 6 -13.1023 2.00000 7 -13.0006 2.00000 8 -11.0527 2.00000 9 -10.3054 2.00000 10 -9.7267 2.00000 11 -9.5882 2.00000 12 -9.3117 2.00000 13 -9.1627 2.00000 14 -8.9054 2.00000 15 -8.6562 2.00000 16 -8.4930 2.00000 17 -8.1311 2.00000 18 -7.6787 2.00000 19 -7.6341 2.00000 20 -7.1609 2.00000 21 -6.9512 2.00000 22 -6.8362 2.00000 23 -6.2276 2.00314 24 -6.1842 2.00754 25 -5.9050 1.98901 26 0.3435 0.00000 27 0.5404 0.00000 28 0.5600 0.00000 29 0.6842 0.00000 30 0.9055 0.00000 31 1.0314 0.00000 32 1.2725 0.00000 33 1.4233 0.00000 34 1.4660 0.00000 35 1.5786 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3476 2.00000 2 -23.8184 2.00000 3 -23.8017 2.00000 4 -23.2504 2.00000 5 -14.2915 2.00000 6 -13.1022 2.00000 7 -13.0005 2.00000 8 -11.0528 2.00000 9 -10.3069 2.00000 10 -9.7257 2.00000 11 -9.5881 2.00000 12 -9.3117 2.00000 13 -9.1625 2.00000 14 -8.9056 2.00000 15 -8.6565 2.00000 16 -8.4920 2.00000 17 -8.1316 2.00000 18 -7.6787 2.00000 19 -7.6339 2.00000 20 -7.1608 2.00000 21 -6.9496 2.00000 22 -6.8362 2.00000 23 -6.2289 2.00305 24 -6.1880 2.00703 25 -5.9000 1.97643 26 0.3641 0.00000 27 0.3978 0.00000 28 0.5781 0.00000 29 0.7093 0.00000 30 0.9266 0.00000 31 1.0116 0.00000 32 1.2551 0.00000 33 1.3968 0.00000 34 1.5271 0.00000 35 1.7275 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3476 2.00000 2 -23.8182 2.00000 3 -23.8017 2.00000 4 -23.2506 2.00000 5 -14.2922 2.00000 6 -13.1003 2.00000 7 -13.0003 2.00000 8 -11.0542 2.00000 9 -10.3315 2.00000 10 -9.7338 2.00000 11 -9.5365 2.00000 12 -9.2530 2.00000 13 -9.1676 2.00000 14 -8.9297 2.00000 15 -8.7418 2.00000 16 -8.4913 2.00000 17 -8.0960 2.00000 18 -7.6863 2.00000 19 -7.6347 2.00000 20 -7.1599 2.00000 21 -6.9554 2.00000 22 -6.8216 2.00000 23 -6.2203 2.00366 24 -6.1853 2.00738 25 -5.9120 2.00483 26 0.2943 0.00000 27 0.4301 0.00000 28 0.5598 0.00000 29 0.6967 0.00000 30 0.8631 0.00000 31 1.0563 0.00000 32 1.2226 0.00000 33 1.3698 0.00000 34 1.5759 0.00000 35 1.7535 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3472 2.00000 2 -23.8179 2.00000 3 -23.8014 2.00000 4 -23.2501 2.00000 5 -14.2913 2.00000 6 -13.1021 2.00000 7 -13.0003 2.00000 8 -11.0523 2.00000 9 -10.3050 2.00000 10 -9.7263 2.00000 11 -9.5878 2.00000 12 -9.3113 2.00000 13 -9.1630 2.00000 14 -8.9050 2.00000 15 -8.6559 2.00000 16 -8.4916 2.00000 17 -8.1312 2.00000 18 -7.6781 2.00000 19 -7.6335 2.00000 20 -7.1605 2.00000 21 -6.9497 2.00000 22 -6.8354 2.00000 23 -6.2270 2.00318 24 -6.1847 2.00747 25 -5.9054 1.98993 26 0.3672 0.00000 27 0.4880 0.00000 28 0.5806 0.00000 29 0.7068 0.00000 30 1.0033 0.00000 31 1.2102 0.00000 32 1.2197 0.00000 33 1.3595 0.00000 34 1.5327 0.00000 35 1.6035 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 13.682 -16.765 -0.041 -0.021 0.003 0.051 0.026 -0.004 -16.765 20.571 0.052 0.027 -0.004 -0.065 -0.034 0.005 -0.041 0.052 -10.251 0.012 -0.039 12.663 -0.016 0.052 -0.021 0.027 0.012 -10.254 0.062 -0.016 12.667 -0.083 0.003 -0.004 -0.039 0.062 -10.349 0.052 -0.083 12.794 0.051 -0.065 12.663 -0.016 0.052 -15.561 0.022 -0.070 0.026 -0.034 -0.016 12.667 -0.083 0.022 -15.567 0.112 -0.004 0.005 0.052 -0.083 12.794 -0.070 0.112 -15.738 total augmentation occupancy for first ion, spin component: 1 3.016 0.576 0.143 0.072 -0.013 0.058 0.029 -0.005 0.576 0.140 0.132 0.067 -0.011 0.026 0.013 -0.002 0.143 0.132 2.267 -0.028 0.076 0.280 -0.018 0.053 0.072 0.067 -0.028 2.294 -0.121 -0.018 0.288 -0.085 -0.013 -0.011 0.076 -0.121 2.467 0.053 -0.085 0.415 0.058 0.026 0.280 -0.018 0.053 0.039 -0.005 0.015 0.029 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024 -0.005 -0.002 0.053 -0.085 0.415 0.015 -0.024 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 97.40794 1231.96997 -232.22783 -52.66675 -51.61575 -732.90641 Hartree 804.58340 1684.92817 574.92872 -44.92590 -34.96303 -474.61154 E(xc) -204.73762 -204.17211 -204.89137 -0.01546 -0.10091 -0.66425 Local -1481.69151 -3477.19509 -928.79723 98.83306 82.93646 1182.21990 n-local 14.94816 14.71796 15.27293 -0.04620 0.28817 0.71374 augment 7.64533 6.97032 7.86397 -0.02763 0.05427 0.78508 Kinetic 751.89694 733.73548 757.52627 -1.77789 3.38524 24.47906 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4143077 -1.5122379 -2.7914857 -0.6267678 -0.0155493 0.0155765 in kB -3.8681490 -2.4228733 -4.4724552 -1.0041932 -0.0249127 0.0249563 external PRESSURE = -3.5878258 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 ----------------------------------------------------------------------------------------------- -.353E+02 0.190E+03 0.651E+02 0.367E+02 -.207E+03 -.736E+02 -.131E+01 0.166E+02 0.851E+01 -.456E-04 0.310E-03 0.297E-03 -.125E+03 -.446E+02 0.168E+03 0.128E+03 0.462E+02 -.187E+03 -.309E+01 -.158E+01 0.189E+02 0.159E-03 0.256E-03 -.605E-03 0.728E+02 0.652E+02 -.195E+03 -.684E+02 -.716E+02 0.215E+03 -.442E+01 0.640E+01 -.197E+02 -.401E-04 -.670E-04 0.596E-03 0.926E+02 -.152E+03 0.113E+02 -.105E+03 0.160E+03 -.193E+02 0.122E+02 -.856E+01 0.789E+01 -.114E-03 0.196E-03 -.171E-04 0.118E+03 0.141E+03 -.124E+02 -.121E+03 -.143E+03 0.121E+02 0.263E+01 0.200E+01 0.342E+00 -.792E-03 0.347E-03 0.900E-03 -.169E+03 0.796E+02 0.383E+02 0.173E+03 -.802E+02 -.382E+02 -.335E+01 0.548E+00 -.136E+00 0.574E-03 0.106E-02 -.420E-03 0.108E+03 -.886E+02 -.136E+03 -.109E+03 0.900E+02 0.138E+03 0.167E+01 -.144E+01 -.223E+01 0.230E-03 -.272E-03 -.121E-03 -.757E+02 -.157E+03 0.570E+02 0.779E+02 0.159E+03 -.579E+02 -.214E+01 -.273E+01 0.914E+00 -.107E-03 -.490E-03 -.235E-04 0.109E+02 0.420E+02 -.284E+02 -.110E+02 -.446E+02 0.302E+02 0.775E-01 0.264E+01 -.184E+01 -.636E-04 -.539E-04 0.842E-04 0.460E+02 0.142E+02 0.276E+02 -.485E+02 -.141E+02 -.296E+02 0.245E+01 -.144E+00 0.200E+01 -.862E-04 0.915E-05 0.312E-04 -.310E+02 0.250E+02 0.392E+02 0.323E+02 -.265E+02 -.418E+02 -.129E+01 0.140E+01 0.262E+01 0.666E-04 0.181E-04 -.984E-04 -.455E+02 0.754E+01 -.296E+02 0.476E+02 -.744E+01 0.320E+02 -.202E+01 -.160E+00 -.243E+01 0.753E-04 0.616E-04 0.517E-04 0.512E+02 -.153E+02 -.103E+02 -.544E+02 0.159E+02 0.101E+02 0.313E+01 -.548E+00 0.206E+00 -.274E-04 -.129E-04 0.491E-04 -.615E+01 -.237E+02 -.489E+02 0.739E+01 0.249E+02 0.516E+02 -.122E+01 -.121E+01 -.269E+01 0.150E-04 0.139E-04 0.479E-04 0.213E+01 -.209E+02 0.257E+02 -.138E+00 0.236E+02 -.297E+02 -.203E+01 -.251E+01 0.392E+01 0.321E-04 0.109E-05 0.294E-04 0.142E+01 -.320E+02 0.433E+02 -.219E+01 0.337E+02 -.460E+02 0.697E+00 -.170E+01 0.269E+01 0.186E-04 0.168E-04 -.467E-04 -.394E+02 -.332E+02 -.190E+02 0.417E+02 0.347E+02 0.208E+02 -.220E+01 -.148E+01 -.176E+01 -.106E-04 0.278E-05 0.147E-04 0.225E+02 -.836E+01 -.882E+01 -.247E+02 0.588E+01 0.128E+02 0.207E+01 0.255E+01 -.390E+01 0.397E-04 -.120E-05 0.446E-04 ----------------------------------------------------------------------------------------------- -.187E+01 -.101E+02 -.133E+02 0.604E-13 0.888E-15 -.533E-14 0.186E+01 0.101E+02 0.133E+02 -.769E-04 0.139E-02 0.813E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71145 2.20496 4.89739 0.068459 -0.050767 -0.043977 5.63173 4.59553 4.02301 0.041457 0.015572 -0.084583 3.27208 3.51208 6.77683 0.010822 -0.058764 0.039849 3.71273 5.81401 5.44961 -0.000287 0.104268 -0.089457 3.32459 2.20612 5.77241 -0.047104 0.047151 0.065505 6.03646 3.06693 4.45013 0.026607 -0.070257 0.019971 2.99545 5.13250 6.75736 -0.046039 -0.014638 0.075442 5.06154 6.04335 4.53630 -0.002600 -0.050492 0.010874 3.28888 0.98800 6.61831 0.014316 -0.018109 -0.002246 2.17348 2.27492 4.83302 -0.032088 -0.041098 -0.042391 6.63019 2.41981 3.25695 0.011197 -0.066596 -0.004737 6.98469 3.13879 5.59450 0.049997 -0.060003 0.040335 1.53396 5.39008 6.65862 0.002403 0.015487 -0.030857 3.56595 5.69703 8.00918 0.023461 -0.001906 -0.005471 3.32710 8.53225 4.21060 -0.036599 0.137677 -0.030211 4.73710 6.81762 3.31881 -0.075913 0.008371 -0.016460 6.08802 6.73130 5.36093 0.064701 0.029528 0.062489 3.02546 8.15990 4.78662 -0.072788 0.074576 0.035923 ----------------------------------------------------------------------------------- total drift: -0.009553 -0.013814 0.010277 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2916184459 eV energy without entropy= -91.3068107106 energy(sigma->0) = -91.29668253 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.236 2.978 0.005 4.220 3 1.238 2.969 0.005 4.213 4 1.234 2.979 0.005 4.218 5 0.673 0.958 0.306 1.937 6 0.673 0.961 0.309 1.943 7 0.673 0.959 0.308 1.940 8 0.674 0.960 0.308 1.942 9 0.152 0.001 0.000 0.153 10 0.152 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 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.188 User time (sec): 157.428 System time (sec): 0.760 Elapsed time (sec): 158.306 Maximum memory used (kb): 891952. Average memory used (kb): N/A Minor page faults: 168358 Major page faults: 0 Voluntary context switches: 2463