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 2023.05.23 19:16:38 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 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 = 250 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 = 1.41 0.73 0.32 NPAR = 2 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Sn_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 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 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 = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06 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 = 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 Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.717 0.700 0.368- 20 1.71 8 1.98 7 2.06 11 2.12 12 2.13 2 3.15 2 0.720 0.659 0.539- 10 1.97 9 1.97 7 2.02 12 2.03 1 3.15 3 0.235 0.155 0.466- 12 2.04 7 2.04 8 2.08 9 2.16 10 2.19 11 2.21 4 0.816 0.871 0.025- 13 2.04 16 2.04 15 2.09 14 2.14 18 2.16 17 2.26 5 0.310 0.362 0.953- 18 1.96 14 1.98 16 2.04 13 2.04 6 3.14 6 0.272 0.334 0.124- 15 1.97 19 2.00 16 2.07 13 2.09 17 2.12 5 3.14 7 0.915 0.870 0.458- 2 2.02 3 2.04 1 2.06 8 0.401 0.972 0.373- 1 1.98 3 2.08 9 0.433 0.951 0.558- 2 1.97 3 2.16 10 0.014 0.371 0.554- 2 1.97 3 2.19 11 0.006 0.359 0.375- 22 1.00 1 2.12 3 2.21 12 0.520 0.473 0.454- 2 2.03 3 2.04 1 2.13 13 0.492 0.149 0.037- 5 2.04 4 2.04 6 2.09 14 0.018 0.073 0.934- 5 1.98 4 2.14 15 0.985 0.034 0.121- 6 1.97 4 2.09 16 0.096 0.547 0.036- 5 2.04 4 2.04 6 2.07 17 0.594 0.643 0.117- 21 0.96 6 2.12 4 2.26 18 0.599 0.654 0.938- 5 1.96 4 2.16 19 0.271 0.398 0.232- 23 0.98 6 2.00 20 0.779 0.708 0.276- 1 1.71 21 0.686 0.714 0.159- 17 0.96 22 0.116 0.317 0.330- 11 1.00 23 0.405 0.551 0.242- 19 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 4.7372700000 C/A-ratio = 3.8783434341 Lattice vectors: A1 = ( 4.7372700000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.7372700000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 18.3727600000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 412.3165 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404 length of vectors 4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404 position of ions in fractional coordinates (direct lattice) 0.717415600 0.700442520 0.367911710 0.719696780 0.658624910 0.539286420 0.235453240 0.154946400 0.465945220 0.816271780 0.870819890 0.025020690 0.310488510 0.361775480 0.953119630 0.272301820 0.333932180 0.123834690 0.915020580 0.869746000 0.457855790 0.401354070 0.971728830 0.372614280 0.433318090 0.950742420 0.558094110 0.013634310 0.371499210 0.554463990 0.005764830 0.358548350 0.375125750 0.520145820 0.473320830 0.453715040 0.492248400 0.149323060 0.037273990 0.018410530 0.072652250 0.934436730 0.984807050 0.034412250 0.121425200 0.096309640 0.547393350 0.036418300 0.593626780 0.642679070 0.116510930 0.599169160 0.653571900 0.938002160 0.271353230 0.398017670 0.231639540 0.779329940 0.707658060 0.276324330 0.685764660 0.713902100 0.159325890 0.115835380 0.316596860 0.330071820 0.404978950 0.550971910 0.241867580 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 19 19 20 20 21 21 22 22 23 23 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000 Length of vectors 0.070364014 0.070364014 0.054428404 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.070364 0.000000 0.000000 2.000000 0.000000 0.070364 0.000000 2.000000 0.070364 0.070364 0.000000 2.000000 -0.070364 0.070364 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 100 number of dos NEDOS = 301 number of ions NIONS = 23 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 51840 max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814 dimension x,y,z NGX = 24 NGY = 24 NGZ = 90 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180 support grid NGXF= 48 NGYF= 48 NGZF= 180 ions per type = 6 13 4 NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 250; 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= -0.513E-27a.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 = 118.71 16.00 1.00 Ionic Valenz ZVAL = 14.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 166.0000 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 = 0.25E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 17.93 120.98 Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284 Thomas-Fermi vector in A = 2.344431 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 17 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 : 412.32 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404 length of vectors 4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.07036401 0.00000000 0.00000000 0.222 0.00000000 0.07036401 0.00000000 0.222 0.07036401 0.07036401 0.00000000 0.222 -0.07036401 0.07036401 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.71741560 0.70044252 0.36791171 0.71969678 0.65862491 0.53928642 0.23545324 0.15494640 0.46594522 0.81627178 0.87081989 0.02502069 0.31048851 0.36177548 0.95311963 0.27230182 0.33393218 0.12383469 0.91502058 0.86974600 0.45785579 0.40135407 0.97172883 0.37261428 0.43331809 0.95074242 0.55809411 0.01363431 0.37149921 0.55446399 0.00576483 0.35854835 0.37512575 0.52014582 0.47332083 0.45371504 0.49224840 0.14932306 0.03727399 0.01841053 0.07265225 0.93443673 0.98480705 0.03441225 0.12142520 0.09630964 0.54739335 0.03641830 0.59362678 0.64267907 0.11651093 0.59916916 0.65357190 0.93800216 0.27135323 0.39801767 0.23163954 0.77932994 0.70765806 0.27632433 0.68576466 0.71390210 0.15932589 0.11583538 0.31659686 0.33007182 0.40497895 0.55097191 0.24186758 position of ions in cartesian coordinates (Angst): 3.39859140 3.31818534 6.75955355 3.40939796 3.12008403 9.90817997 1.11540557 0.73402293 8.56069970 3.86689982 4.12530894 0.45969913 1.47086790 1.71382813 17.51143821 1.28996724 1.58192690 2.27518504 4.33469954 4.12022163 8.41207454 1.90132260 4.60334183 6.84595274 2.05274479 4.50392354 10.25372914 0.06458941 1.75989206 10.18703382 0.02730956 1.69854034 6.89209537 2.46407119 2.24224857 8.33599754 2.33191358 0.70738365 0.68482607 0.08721565 0.34417332 17.16818178 4.66529689 0.16302012 2.23091606 0.45624477 2.59315010 0.66910469 2.81217034 3.04454428 2.14062735 2.83842609 3.09614655 17.23368857 1.28547352 1.88551717 4.25585767 3.69189634 3.35236730 5.07684060 3.24865235 3.38194700 2.92725634 0.54874347 1.49980481 6.06433033 1.91849463 2.61010270 4.44377500 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485 maximum and minimum number of plane-waves per node : 7491 7480 maximum number of plane-waves: 7491 maximum index in each direction: IXMAX= 8 IYMAX= 7 IZMAX= 29 IXMIN= -8 IYMIN= -8 IZMIN= -29 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 36 to avoid them WARNING: aliasing errors must be expected set NGY to 32 to avoid them WARNING: aliasing errors must be expected set NGZ to 120 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 87197. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3246. kBytes fftplans : 7234. kBytes grid : 15464. kBytes one-center: 357. kBytes wavefun : 30896. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 59 (NGX = 48 NGY = 48 NGZ =180) gives a total of 13275 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 166.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1361 Maximum index for augmentation-charges 2728 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.238 Maximum number of real-space cells 4x 4x 1 Maximum number of reciprocal cells 2x 2x 6 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.2451981E+04 (-0.6421813E+04) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16240.06387326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.79130475 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = -0.00341059 eigenvalues EBANDS = 577.17190433 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2451.98132840 eV energy without entropy = 2451.98473899 energy(sigma->0) = 2451.98246526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2086756E+04 (-0.2013344E+04) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16240.06387326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.79130475 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.01465769 eigenvalues EBANDS = -1509.60213131 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.22536104 eV energy without entropy = 365.21070335 energy(sigma->0) = 365.22047514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1116 total energy-change (2. order) :-0.4689918E+03 (-0.4566575E+03) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16240.06387326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.79130475 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00944258 eigenvalues EBANDS = -1978.58869018 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.76641295 eV energy without entropy = -103.77585553 energy(sigma->0) = -103.76956048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4390983E+02 (-0.4316471E+02) number of electron 166.0000000 magnetization augmentation part 166.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16240.06387326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.79130475 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00804802 eigenvalues EBANDS = -2022.49712181 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.67623913 eV energy without entropy = -147.68428715 energy(sigma->0) = -147.67892180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.1678756E+01 (-0.1669780E+01) number of electron 165.9999860 magnetization augmentation part 56.3641862 magnetization Broyden mixing: rms(total) = 0.28540E+01 rms(broyden)= 0.28513E+01 rms(prec ) = 0.31751E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16240.06387326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.79130475 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00809279 eigenvalues EBANDS = -2024.17592297 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.35499553 eV energy without entropy = -149.36308832 energy(sigma->0) = -149.35769313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2330343E+02 (-0.8597708E+01) number of electron 165.9999877 magnetization augmentation part 53.5594049 magnetization Broyden mixing: rms(total) = 0.11069E+01 rms(broyden)= 0.11044E+01 rms(prec ) = 0.11496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9011 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16422.85473439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.76175606 PAW double counting = 16096.65783101 -16328.36710076 entropy T*S EENTRO = 0.02070150 eigenvalues EBANDS = -1847.15990336 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -126.05156206 eV energy without entropy = -126.07226356 energy(sigma->0) = -126.05846256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1946490E+00 (-0.1110525E+01) number of electron 165.9999876 magnetization augmentation part 53.6299436 magnetization Broyden mixing: rms(total) = 0.67693E+00 rms(broyden)= 0.67681E+00 rms(prec ) = 0.70668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.1645 1.4133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16425.15032725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.27295248 PAW double counting = 17582.50737872 -17818.01263994 entropy T*S EENTRO = 0.01661115 eigenvalues EBANDS = -1840.77007408 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -126.24621106 eV energy without entropy = -126.26282221 energy(sigma->0) = -126.25174811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) : 0.2377586E+00 (-0.1409843E+00) number of electron 165.9999876 magnetization augmentation part 53.7076979 magnetization Broyden mixing: rms(total) = 0.22979E+00 rms(broyden)= 0.22969E+00 rms(prec ) = 0.25480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.2368 0.9248 0.9248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16421.42778366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.74152802 PAW double counting = 18881.29915352 -19122.64481164 entropy T*S EENTRO = 0.01483538 eigenvalues EBANDS = -1837.88126194 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -126.00845246 eV energy without entropy = -126.02328783 energy(sigma->0) = -126.01339758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) : 0.6159315E-01 (-0.2799163E-01) number of electron 165.9999877 magnetization augmentation part 53.6297122 magnetization Broyden mixing: rms(total) = 0.83359E-01 rms(broyden)= 0.83076E-01 rms(prec ) = 0.10375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 2.3343 0.9439 0.9439 0.6803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16435.04429537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.23688609 PAW double counting = 19548.84453221 -19792.35469469 entropy T*S EENTRO = 0.00458133 eigenvalues EBANDS = -1822.52375674 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94685931 eV energy without entropy = -125.95144063 energy(sigma->0) = -125.94838642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) : 0.6771286E-03 (-0.1283031E-01) number of electron 165.9999876 magnetization augmentation part 53.6384891 magnetization Broyden mixing: rms(total) = 0.54904E-01 rms(broyden)= 0.54616E-01 rms(prec ) = 0.68802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.3767 1.0254 1.0254 0.9703 0.4502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16438.09143569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.36694642 PAW double counting = 19607.83780408 -19851.73631139 entropy T*S EENTRO = 0.02454202 eigenvalues EBANDS = -1819.23761549 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94618218 eV energy without entropy = -125.97072420 energy(sigma->0) = -125.95436285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1392 total energy-change (2. order) : 0.2076638E-02 (-0.3714716E-02) number of electron 165.9999876 magnetization augmentation part 53.6093937 magnetization Broyden mixing: rms(total) = 0.27726E-01 rms(broyden)= 0.27647E-01 rms(prec ) = 0.34134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2265 2.3254 1.8738 0.9327 0.8934 0.8934 0.4402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16442.76915375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.48148670 PAW double counting = 19624.39171464 -19868.52107828 entropy T*S EENTRO = 0.01826306 eigenvalues EBANDS = -1814.43522579 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94410554 eV energy without entropy = -125.96236860 energy(sigma->0) = -125.95019323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.1578371E-02 (-0.1107631E-02) number of electron 165.9999876 magnetization augmentation part 53.6002764 magnetization Broyden mixing: rms(total) = 0.19502E-01 rms(broyden)= 0.19472E-01 rms(prec ) = 0.25093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 2.4158 2.4158 0.9494 0.9494 0.7462 0.7462 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16446.32762236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.52002495 PAW double counting = 19603.56127445 -19847.92765880 entropy T*S EENTRO = 0.01680304 eigenvalues EBANDS = -1810.67839308 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94568391 eV energy without entropy = -125.96248695 energy(sigma->0) = -125.95128493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.4223636E-03 (-0.3855979E-03) number of electron 165.9999876 magnetization augmentation part 53.6097522 magnetization Broyden mixing: rms(total) = 0.90406E-02 rms(broyden)= 0.90173E-02 rms(prec ) = 0.13290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2082 2.5063 2.5063 0.9861 0.9861 0.9068 0.6700 0.6700 0.4338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16448.33426756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.50205001 PAW double counting = 19591.67630281 -19836.18519641 entropy T*S EENTRO = 0.01812682 eigenvalues EBANDS = -1808.51300982 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94610628 eV energy without entropy = -125.96423309 energy(sigma->0) = -125.95214855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5141898E-03 (-0.9104052E-04) number of electron 165.9999876 magnetization augmentation part 53.6107087 magnetization Broyden mixing: rms(total) = 0.63589E-02 rms(broyden)= 0.63528E-02 rms(prec ) = 0.99037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2269 2.4980 2.3912 1.5739 0.9754 0.9754 0.8045 0.8045 0.4329 0.5863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16449.77927131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.50719343 PAW double counting = 19589.51929203 -19834.04125886 entropy T*S EENTRO = 0.01723824 eigenvalues EBANDS = -1807.05970187 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94662046 eV energy without entropy = -125.96385870 energy(sigma->0) = -125.95236654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) :-0.8504317E-03 (-0.6969630E-04) number of electron 165.9999876 magnetization augmentation part 53.6114319 magnetization Broyden mixing: rms(total) = 0.34882E-02 rms(broyden)= 0.34751E-02 rms(prec ) = 0.56844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 3.0014 2.3770 1.8734 0.9487 0.9487 0.8956 0.8956 0.8321 0.4323 0.6122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16451.69867180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.52227075 PAW double counting = 19586.80366072 -19831.25291701 entropy T*S EENTRO = 0.01724830 eigenvalues EBANDS = -1805.22894973 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94747090 eV energy without entropy = -125.96471920 energy(sigma->0) = -125.95322033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1124 total energy-change (2. order) :-0.6264681E-03 (-0.2488194E-04) number of electron 165.9999876 magnetization augmentation part 53.6116857 magnetization Broyden mixing: rms(total) = 0.23810E-02 rms(broyden)= 0.23783E-02 rms(prec ) = 0.34934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 3.5797 2.4635 1.9378 1.3175 1.0098 1.0098 0.8549 0.8549 0.4320 0.6558 0.6558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16453.31167924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.53521439 PAW double counting = 19582.98998661 -19827.40968530 entropy T*S EENTRO = 0.01757675 eigenvalues EBANDS = -1803.65939845 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94809736 eV energy without entropy = -125.96567411 energy(sigma->0) = -125.95395628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3500614E-03 (-0.1152881E-04) number of electron 165.9999876 magnetization augmentation part 53.6117058 magnetization Broyden mixing: rms(total) = 0.15295E-02 rms(broyden)= 0.15268E-02 rms(prec ) = 0.19743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 4.1148 2.3695 2.2263 1.6374 0.9844 0.9844 0.8923 0.8923 0.7924 0.7924 0.4319 0.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16454.27256219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.54107591 PAW double counting = 19582.23072247 -19826.63092139 entropy T*S EENTRO = 0.01743085 eigenvalues EBANDS = -1802.72408095 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94844743 eV energy without entropy = -125.96587828 energy(sigma->0) = -125.95425771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1216016E-03 (-0.3346865E-05) number of electron 165.9999876 magnetization augmentation part 53.6114762 magnetization Broyden mixing: rms(total) = 0.66737E-03 rms(broyden)= 0.66657E-03 rms(prec ) = 0.87559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 4.9831 2.6350 2.6350 1.4943 1.4943 0.9325 0.9325 0.9032 0.9032 0.8168 0.8017 0.4320 0.6180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16454.74237692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.54580549 PAW double counting = 19583.97796927 -19828.36471315 entropy T*S EENTRO = 0.01743974 eigenvalues EBANDS = -1802.27258133 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94856903 eV energy without entropy = -125.96600876 energy(sigma->0) = -125.95438227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.4294370E-04 (-0.1488293E-05) number of electron 165.9999876 magnetization augmentation part 53.6114543 magnetization Broyden mixing: rms(total) = 0.44627E-03 rms(broyden)= 0.44568E-03 rms(prec ) = 0.50705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 5.5095 2.8191 2.4689 1.8457 1.3018 0.9508 0.9508 0.9893 0.9893 0.8271 0.8271 0.4320 0.7378 0.6208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16454.98734323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.54673913 PAW double counting = 19585.34749649 -19829.72776167 entropy T*S EENTRO = 0.01745843 eigenvalues EBANDS = -1802.03508899 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94861197 eV energy without entropy = -125.96607040 energy(sigma->0) = -125.95443145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4177080E-05 (-0.2033142E-06) number of electron 165.9999876 magnetization augmentation part 53.6114543 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 302.56637068 -Hartree energ DENC = -16455.02503905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.54613048 PAW double counting = 19585.23001493 -19829.61214264 entropy T*S EENTRO = 0.01744915 eigenvalues EBANDS = -1801.99491689 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.94861615 eV energy without entropy = -125.96606530 energy(sigma->0) = -125.95443253 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0894 0.7215 0.5201 (the norm of the test charge is 1.0000) 1-104.9647 2-105.1410 3-104.7225 4-105.5060 5-105.9092 6-105.6698 7 -73.4603 8 -72.2223 9 -72.8737 10 -72.7899 11 -73.4936 12 -73.3561 13 -74.1547 14 -73.6128 15 -73.0385 16 -74.1791 17 -74.3618 18 -73.5710 19 -74.1302 20 -34.9455 21 -38.5849 22 -37.0681 23 -38.2328 E-fermi : 0.8737 XC(G=0): -7.6587 alpha+bet : -7.8883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -21.0098 2.00000 2 -20.8813 2.00000 3 -20.6293 2.00000 4 -20.5002 2.00000 5 -20.4028 2.00000 6 -20.2885 2.00000 7 -20.2792 2.00000 8 -20.2474 2.00000 9 -20.2381 2.00000 10 -20.2014 2.00000 11 -20.1814 2.00000 12 -20.1271 2.00000 13 -20.0763 2.00000 14 -19.9563 2.00000 15 -19.9151 2.00000 16 -19.9073 2.00000 17 -19.8306 2.00000 18 -19.8257 2.00000 19 -19.7160 2.00000 20 -19.5797 2.00000 21 -19.5224 2.00000 22 -19.5114 2.00000 23 -19.4456 2.00000 24 -19.4359 2.00000 25 -19.4107 2.00000 26 -19.3580 2.00000 27 -19.2205 2.00000 28 -19.1287 2.00000 29 -19.1197 2.00000 30 -19.0524 2.00000 31 -18.6209 2.00000 32 -17.8219 2.00000 33 -17.6445 2.00000 34 -17.3884 2.00000 35 -16.6108 2.00000 36 -16.4436 2.00000 37 -15.9219 2.00000 38 -15.6936 2.00000 39 -15.6924 2.00000 40 -15.1532 2.00000 41 -15.0518 2.00000 42 -14.9280 2.00000 43 -14.2802 2.00000 44 -7.7793 2.00000 45 -7.0808 2.00000 46 -6.7635 2.00000 47 -5.9266 2.00000 48 -5.4280 2.00000 49 -5.1537 2.00000 50 -4.6524 2.00000 51 -3.6644 2.00000 52 -3.5774 2.00000 53 -3.3028 2.00000 54 -3.2781 2.00000 55 -3.1664 2.00000 56 -2.8553 2.00000 57 -2.8001 2.00000 58 -2.7370 2.00000 59 -2.5168 2.00000 60 -2.4272 2.00000 61 -2.3646 2.00000 62 -2.3205 2.00000 63 -2.0417 2.00000 64 -1.7884 2.00000 65 -1.7464 2.00000 66 -1.5229 2.00000 67 -1.4244 2.00000 68 -1.2220 2.00000 69 -1.1346 2.00000 70 -1.0565 2.00000 71 -0.9147 2.00000 72 -0.6568 2.00000 73 -0.5645 2.00000 74 -0.5607 2.00000 75 -0.4282 2.00000 76 -0.2848 2.00000 77 -0.2777 2.00000 78 -0.0039 2.00000 79 0.1344 2.00000 80 0.1524 2.00000 81 0.2592 2.00012 82 0.4939 2.02183 83 0.7696 1.76264 84 0.9762 0.24652 85 1.8338 -0.00000 86 3.2184 -0.00000 87 4.4374 -0.00000 88 4.9426 -0.00000 89 5.1882 -0.00000 90 5.4614 -0.00000 91 6.0571 -0.00000 92 6.5042 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-.607E+02 -.246E+02 0.437E+01 -.924E-13 0.711E-13 -.483E-12 0.607E+02 0.246E+02 -.432E+01 -.868E-03 -.161E-02 0.521E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.39859 3.31819 6.75955 0.194700 -0.083045 0.616364 3.40940 3.12008 9.90818 0.075621 -0.116324 -0.128235 1.11541 0.73402 8.56070 -0.039838 -0.070113 -0.090436 3.86690 4.12531 0.45970 0.029472 0.034536 0.244005 1.47087 1.71383 17.51144 -0.020751 -0.016281 0.090768 1.28997 1.58193 2.27519 0.122904 0.125274 0.255866 4.33470 4.12022 8.41207 0.101844 0.074614 -0.099130 1.90132 4.60334 6.84595 -0.189350 0.103648 0.082329 2.05274 4.50392 10.25373 -0.020915 0.039387 0.063902 0.06459 1.75989 10.18703 0.114306 -0.072231 0.038626 0.02731 1.69854 6.89210 0.122141 -0.090629 -0.308724 2.46407 2.24225 8.33600 0.017111 -0.013604 -0.003364 2.33191 0.70738 0.68483 0.070688 -0.022089 -0.113996 0.08722 0.34417 17.16818 0.007897 0.011746 -0.051617 4.66530 0.16302 2.23092 -0.122567 -0.114793 -0.118370 0.45624 2.59315 0.66910 -0.014069 0.081388 -0.118736 2.81217 3.04454 2.14063 -0.448913 -0.348782 -0.886596 2.83843 3.09615 17.23369 0.042113 0.033667 -0.043889 1.28547 1.88552 4.25586 -0.061638 -0.074534 -0.110781 3.69190 3.35237 5.07684 -0.068813 0.035241 -0.375107 3.24865 3.38195 2.92726 0.454978 0.352341 0.770869 0.54874 1.49980 6.06433 -0.273545 0.157694 0.314908 1.91849 2.61010 4.44377 -0.093376 -0.027113 -0.028654 ----------------------------------------------------------------------------------- total drift: 0.018071 0.000273 0.051710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -125.9486161484 eV energy without entropy= -125.9660652952 energy(sigma->0) = -125.95443253 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 17.1 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.861 0.914 10.121 11.895 2 0.882 0.904 10.120 11.906 3 0.778 0.820 10.158 11.756 4 0.780 0.819 10.156 11.755 5 0.883 0.893 10.116 11.892 6 0.817 0.876 10.164 11.858 7 1.258 2.875 0.004 4.136 8 1.268 2.807 0.003 4.079 9 1.277 2.758 0.004 4.039 10 1.275 2.759 0.003 4.037 11 1.250 2.897 0.007 4.155 12 1.260 2.860 0.003 4.123 13 1.260 2.865 0.003 4.128 14 1.278 2.758 0.004 4.039 15 1.268 2.803 0.003 4.074 16 1.259 2.870 0.003 4.132 17 1.250 2.913 0.008 4.171 18 1.276 2.762 0.003 4.041 19 1.263 2.862 0.009 4.134 20 0.138 0.000 0.000 0.139 21 0.157 0.006 0.000 0.163 22 0.143 0.005 0.000 0.149 23 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 22.03 42.03 60.90 124.96 total amount of memory used by VASP MPI-rank0 87197. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3246. kBytes fftplans : 7234. kBytes grid : 15464. kBytes one-center: 357. kBytes wavefun : 30896. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 77.019 User time (sec): 62.341 System time (sec): 14.679 Elapsed time (sec): 77.733 Maximum memory used (kb): 551212. Average memory used (kb): N/A Minor page faults: 194001 Major page faults: 0 Voluntary context switches: 1147