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 07:54:32 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 0.716 0.700 0.369- 20 1.74 8 1.99 7 2.05 12 2.12 11 2.13 2 3.14 2 0.722 0.656 0.540- 10 1.97 9 1.98 7 2.03 12 2.03 1 3.14 3 0.234 0.155 0.465- 7 2.03 12 2.03 8 2.05 9 2.18 10 2.18 11 2.21 4 0.816 0.871 0.025- 13 2.03 16 2.03 15 2.08 14 2.16 18 2.17 17 2.25 5 0.311 0.363 0.953- 18 1.97 14 1.98 13 2.03 16 2.03 6 3.15 6 0.273 0.334 0.124- 15 1.97 19 2.00 16 2.08 17 2.10 13 2.10 5 3.15 7 0.915 0.871 0.458- 3 2.03 2 2.03 1 2.05 8 0.397 0.973 0.373- 1 1.99 3 2.05 9 0.435 0.950 0.558- 2 1.98 3 2.18 10 0.018 0.369 0.554- 2 1.97 3 2.18 11 0.005 0.357 0.374- 22 0.98 1 2.13 3 2.21 12 0.519 0.472 0.454- 3 2.03 2 2.03 1 2.12 13 0.493 0.150 0.037- 5 2.03 4 2.03 6 2.10 14 0.019 0.074 0.934- 5 1.98 4 2.16 15 0.984 0.034 0.121- 6 1.97 4 2.08 16 0.097 0.549 0.036- 5 2.03 4 2.03 6 2.08 17 0.591 0.641 0.115- 21 1.02 6 2.10 4 2.25 18 0.601 0.654 0.938- 5 1.97 4 2.17 19 0.270 0.397 0.232- 23 0.98 6 2.00 20 0.777 0.710 0.276- 1 1.74 21 0.690 0.717 0.161- 17 1.02 22 0.115 0.318 0.330- 11 0.98 23 0.402 0.550 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) 0.716378850 0.699869830 0.368862750 0.722334100 0.655971880 0.539543990 0.233688080 0.154504780 0.465119250 0.816359640 0.870853880 0.025477630 0.311135860 0.362870440 0.953407630 0.272942550 0.334055550 0.124273700 0.915396630 0.870545590 0.457758300 0.396902610 0.972922510 0.373300080 0.434927290 0.949666040 0.557941220 0.017870190 0.368734700 0.554371390 0.004929940 0.356688690 0.373952900 0.518740270 0.472225370 0.454423970 0.493484240 0.149906670 0.036896950 0.019458860 0.073907030 0.934145860 0.984243860 0.033686710 0.121019130 0.097298970 0.548778410 0.036224510 0.591257080 0.641086080 0.115255120 0.600770330 0.654413480 0.937721540 0.270431080 0.397251390 0.231743750 0.776561270 0.710087260 0.275722160 0.689902570 0.716796380 0.160737970 0.115310290 0.318069080 0.329987730 0.402374600 0.550413640 0.242396250 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) 0.71637885 0.69986983 0.36886275 0.72233410 0.65597188 0.53954399 0.23368808 0.15450478 0.46511925 0.81635964 0.87085388 0.02547763 0.31113586 0.36287044 0.95340763 0.27294255 0.33405555 0.12427370 0.91539663 0.87054559 0.45775830 0.39690261 0.97292251 0.37330008 0.43492729 0.94966604 0.55794122 0.01787019 0.36873470 0.55437139 0.00492994 0.35668869 0.37395290 0.51874027 0.47222537 0.45442397 0.49348424 0.14990667 0.03689695 0.01945886 0.07390703 0.93414586 0.98424386 0.03368671 0.12101913 0.09729897 0.54877841 0.03622451 0.59125708 0.64108608 0.11525512 0.60077033 0.65441348 0.93772154 0.27043108 0.39725139 0.23174375 0.77656127 0.71008726 0.27572216 0.68990257 0.71679638 0.16073797 0.11531029 0.31806908 0.32998773 0.40237460 0.55041364 0.24239625 position of ions in cartesian coordinates (Angst): 3.39368003 3.31547235 6.77702678 3.42189166 3.10751591 9.91291224 1.10704353 0.73193086 8.54552435 3.86731603 4.12546996 0.46809438 1.47393458 1.71901525 17.51672957 1.29300255 1.58251134 2.28325086 4.33648099 4.12400951 8.41028338 1.88023483 4.60899662 6.85855278 2.06036800 4.49882444 10.25092013 0.08465591 1.74679583 10.18533250 0.02335446 1.68973063 6.87054688 2.45741272 2.23705908 8.34902254 2.33776809 0.71014837 0.67789881 0.09218187 0.35011756 17.16283769 4.66262891 0.15958304 2.22345543 0.46093149 2.59971150 0.66554423 2.80094443 3.03699785 2.11755466 2.84601126 3.10013335 17.22853280 1.28110504 1.88188709 4.25777230 3.67878041 3.36387507 5.06577707 3.26825475 3.39565799 2.95320015 0.54625598 1.50677911 6.06278537 1.90615712 2.60745802 4.45348813 -------------------------------------------------------------------------------------------------------- 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 87196. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3245. 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 1357 Maximum index for augmentation-charges 2734 (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 : 1032 total energy-change (2. order) : 0.2453371E+04 (-0.6453785E+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 = 313.65063653 -Hartree energ DENC = -16252.83367765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.73906393 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = -0.01754021 eigenvalues EBANDS = 580.31388045 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2453.37139554 eV energy without entropy = 2453.38893576 energy(sigma->0) = 2453.37724228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.2096425E+04 (-0.2022036E+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 = 313.65063653 -Hartree energ DENC = -16252.83367765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.73906393 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00809535 eigenvalues EBANDS = -1516.13709587 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 356.94605478 eV energy without entropy = 356.93795943 energy(sigma->0) = 356.94335633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.4625803E+03 (-0.4491383E+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 = 313.65063653 -Hartree energ DENC = -16252.83367765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.73906393 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.01279131 eigenvalues EBANDS = -1978.72208800 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.63424139 eV energy without entropy = -105.64703270 energy(sigma->0) = -105.63850516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4204728E+02 (-0.4140668E+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 = 313.65063653 -Hartree energ DENC = -16252.83367765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.73906393 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00821901 eigenvalues EBANDS = -2020.76479737 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.68152306 eV energy without entropy = -147.68974207 energy(sigma->0) = -147.68426273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.1563202E+01 (-0.1555567E+01) number of electron 166.0000078 magnetization augmentation part 56.3646790 magnetization Broyden mixing: rms(total) = 0.28562E+01 rms(broyden)= 0.28536E+01 rms(prec ) = 0.31777E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16252.83367765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 712.73906393 PAW double counting = 13926.97154675 -14173.77603146 entropy T*S EENTRO = 0.00811152 eigenvalues EBANDS = -2022.32789174 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.24472492 eV energy without entropy = -149.25283644 energy(sigma->0) = -149.24742876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2320352E+02 (-0.8754108E+01) number of electron 166.0000075 magnetization augmentation part 53.5414972 magnetization Broyden mixing: rms(total) = 0.11079E+01 rms(broyden)= 0.11053E+01 rms(prec ) = 0.11497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16434.79452903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.70877610 PAW double counting = 16098.16555625 -16329.81841881 entropy T*S EENTRO = 0.01524150 eigenvalues EBANDS = -1846.29198313 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -126.04120339 eV energy without entropy = -126.05644490 energy(sigma->0) = -126.04628390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1892907E+00 (-0.1092254E+01) number of electron 166.0000075 magnetization augmentation part 53.6220297 magnetization Broyden mixing: rms(total) = 0.67767E+00 rms(broyden)= 0.67756E+00 rms(prec ) = 0.70703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 1.1460 1.4483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16435.63190175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.16235027 PAW double counting = 17569.96270915 -17805.44284147 entropy T*S EENTRO = 0.01772372 eigenvalues EBANDS = -1841.27268776 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -126.23049411 eV energy without entropy = -126.24821783 energy(sigma->0) = -126.23640202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) : 0.2355260E+00 (-0.1395838E+00) number of electron 166.0000076 magnetization augmentation part 53.7015463 magnetization Broyden mixing: rms(total) = 0.21955E+00 rms(broyden)= 0.21944E+00 rms(prec ) = 0.24339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.2592 0.9319 0.9319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16431.52456822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 725.60791049 PAW double counting = 18891.32063385 -19132.68901946 entropy T*S EENTRO = 0.01070037 eigenvalues EBANDS = -1838.69477883 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.99496808 eV energy without entropy = -126.00566845 energy(sigma->0) = -125.99853487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) : 0.6443052E-01 (-0.2436202E-01) number of electron 166.0000076 magnetization augmentation part 53.6512566 magnetization Broyden mixing: rms(total) = 0.56757E-01 rms(broyden)= 0.56687E-01 rms(prec ) = 0.70814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 2.3861 0.9589 0.9589 0.8214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16445.23160229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.12420663 PAW double counting = 19550.10480530 -19793.60014366 entropy T*S EENTRO = 0.02389465 eigenvalues EBANDS = -1823.32585192 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93053756 eV energy without entropy = -125.95443221 energy(sigma->0) = -125.93850244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) : 0.5268573E-03 (-0.8470554E-02) number of electron 166.0000076 magnetization augmentation part 53.6159863 magnetization Broyden mixing: rms(total) = 0.33944E-01 rms(broyden)= 0.33873E-01 rms(prec ) = 0.42254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 2.3655 1.1724 0.9407 0.9407 0.6863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16450.40877219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.31398648 PAW double counting = 19620.45245818 -19864.32419556 entropy T*S EENTRO = 0.02286207 eigenvalues EBANDS = -1817.96050341 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93001070 eV energy without entropy = -125.95287277 energy(sigma->0) = -125.93763139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.2021055E-02 (-0.1873241E-02) number of electron 166.0000076 magnetization augmentation part 53.6012711 magnetization Broyden mixing: rms(total) = 0.27362E-01 rms(broyden)= 0.27319E-01 rms(prec ) = 0.33314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 2.2212 2.2212 0.9166 0.9166 0.9223 0.5818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16454.23924218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.37267212 PAW double counting = 19605.17511543 -19849.28098849 entropy T*S EENTRO = 0.02014728 eigenvalues EBANDS = -1813.95388965 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93203176 eV energy without entropy = -125.95217904 energy(sigma->0) = -125.93874752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1208760E-02 (-0.8825091E-03) number of electron 166.0000076 magnetization augmentation part 53.6016063 magnetization Broyden mixing: rms(total) = 0.19809E-01 rms(broyden)= 0.19746E-01 rms(prec ) = 0.25887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 2.4748 2.4748 0.9309 0.9309 0.8604 0.8604 0.4754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16457.20775559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.38474833 PAW double counting = 19583.74773427 -19828.06904546 entropy T*S EENTRO = 0.02099997 eigenvalues EBANDS = -1810.78407578 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93324052 eV energy without entropy = -125.95424049 energy(sigma->0) = -125.94024051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2809310E-03 (-0.3865072E-03) number of electron 166.0000076 magnetization augmentation part 53.6063795 magnetization Broyden mixing: rms(total) = 0.76686E-02 rms(broyden)= 0.76003E-02 rms(prec ) = 0.11348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 2.4944 2.4944 1.0915 0.9994 0.9994 0.8618 0.8618 0.4584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16459.34449031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.37644108 PAW double counting = 19578.88324122 -19823.31211720 entropy T*S EENTRO = 0.01994600 eigenvalues EBANDS = -1808.53069597 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93352145 eV energy without entropy = -125.95346745 energy(sigma->0) = -125.94017011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.8191354E-03 (-0.1153288E-03) number of electron 166.0000076 magnetization augmentation part 53.6083235 magnetization Broyden mixing: rms(total) = 0.56658E-02 rms(broyden)= 0.56510E-02 rms(prec ) = 0.88502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 2.7082 2.2735 2.2735 0.9694 0.9694 0.8754 0.8377 0.8377 0.4496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16460.88918177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.38716132 PAW double counting = 19576.00426914 -19820.39344953 entropy T*S EENTRO = 0.02050483 eigenvalues EBANDS = -1807.03779831 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93434058 eV energy without entropy = -125.95484541 energy(sigma->0) = -125.94117553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.9285758E-03 (-0.7250098E-04) number of electron 166.0000076 magnetization augmentation part 53.6069574 magnetization Broyden mixing: rms(total) = 0.32651E-02 rms(broyden)= 0.32389E-02 rms(prec ) = 0.46760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 3.3817 2.4470 2.1504 1.0667 0.9827 0.9827 0.8463 0.8463 0.8245 0.4470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16463.22304592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.41083219 PAW double counting = 19573.54566540 -19817.86152844 entropy T*S EENTRO = 0.02000507 eigenvalues EBANDS = -1804.80135118 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93526916 eV energy without entropy = -125.95527423 energy(sigma->0) = -125.94193751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4289701E-03 (-0.1819149E-04) number of electron 166.0000076 magnetization augmentation part 53.6079568 magnetization Broyden mixing: rms(total) = 0.16332E-02 rms(broyden)= 0.16288E-02 rms(prec ) = 0.22947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 3.7336 2.2966 2.2057 1.5696 0.9642 0.9642 0.9889 0.8408 0.8408 0.7911 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16464.30082032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.41580778 PAW double counting = 19570.41122496 -19814.71120393 entropy T*S EENTRO = 0.02038766 eigenvalues EBANDS = -1803.74524799 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93569813 eV energy without entropy = -125.95608578 energy(sigma->0) = -125.94249401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1707344E-03 (-0.6129483E-05) number of electron 166.0000076 magnetization augmentation part 53.6072516 magnetization Broyden mixing: rms(total) = 0.12169E-02 rms(broyden)= 0.12153E-02 rms(prec ) = 0.16073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 4.3285 2.4136 2.2960 1.7291 0.9974 0.9974 0.8861 0.8861 0.8236 0.8236 0.7318 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16464.85427136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.42097235 PAW double counting = 19571.57727287 -19815.87252654 entropy T*S EENTRO = 0.02013105 eigenvalues EBANDS = -1803.20160095 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93586886 eV energy without entropy = -125.95599991 energy(sigma->0) = -125.94257921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.6693213E-04 (-0.2018898E-05) number of electron 166.0000076 magnetization augmentation part 53.6077098 magnetization Broyden mixing: rms(total) = 0.69079E-03 rms(broyden)= 0.68812E-03 rms(prec ) = 0.86580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5286 5.1777 2.6704 2.5463 1.8479 1.2679 0.9602 0.9602 0.8386 0.8386 0.8321 0.8321 0.4468 0.6529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16465.12841778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.42132118 PAW double counting = 19572.29796632 -19816.58363029 entropy T*S EENTRO = 0.02028766 eigenvalues EBANDS = -1802.93761660 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93593580 eV energy without entropy = -125.95622345 energy(sigma->0) = -125.94269835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2629446E-04 (-0.1115202E-05) number of electron 166.0000076 magnetization augmentation part 53.6075759 magnetization Broyden mixing: rms(total) = 0.26438E-03 rms(broyden)= 0.26337E-03 rms(prec ) = 0.32546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 5.5859 2.8820 2.4770 1.9611 1.4423 0.9425 0.9425 0.9805 0.9805 0.8266 0.8266 0.8069 0.4468 0.5920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16465.29975662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.42236469 PAW double counting = 19573.17200108 -19817.45312680 entropy T*S EENTRO = 0.02023582 eigenvalues EBANDS = -1802.77183398 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93596209 eV energy without entropy = -125.95619791 energy(sigma->0) = -125.94270736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3925965E-05 (-0.2862773E-06) number of electron 166.0000076 magnetization augmentation part 53.6075759 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 318.36063742 Ewald energy TEWEN = 313.65063653 -Hartree energ DENC = -16465.33905303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 726.42209544 PAW double counting = 19573.28673754 -19817.56840578 entropy T*S EENTRO = 0.02025409 eigenvalues EBANDS = -1802.73174800 atomic energy EATOM = 17027.96287978 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.93596602 eV energy without entropy = -125.95622011 energy(sigma->0) = -125.94271738 -------------------------------------------------------------------------------------------------------- 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) 1-105.0158 2-105.1602 3-104.6915 4-105.4842 5-105.8576 6-105.7328 7 -73.5127 8 -72.2138 9 -72.8057 10 -72.8220 11 -73.5448 12 -73.3871 13 -74.1427 14 -73.5445 15 -73.1052 16 -74.1663 17 -74.4184 18 -73.5158 19 -74.2126 20 -34.8683 21 -37.9599 22 -37.3215 23 -38.3311 E-fermi : 0.8851 XC(G=0): -7.6601 alpha+bet : -7.8883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.9860 2.00000 2 -20.8617 2.00000 3 -20.6447 2.00000 4 -20.5318 2.00000 5 -20.3902 2.00000 6 -20.3125 2.00000 7 -20.2586 2.00000 8 -20.2465 2.00000 9 -20.2328 2.00000 10 -20.1618 2.00000 11 -20.1523 2.00000 12 -20.1507 2.00000 13 -20.1356 2.00000 14 -20.0105 2.00000 15 -19.8969 2.00000 16 -19.8881 2.00000 17 -19.8464 2.00000 18 -19.8089 2.00000 19 -19.7366 2.00000 20 -19.6213 2.00000 21 -19.5482 2.00000 22 -19.5231 2.00000 23 -19.4552 2.00000 24 -19.4498 2.00000 25 -19.4308 2.00000 26 -19.3847 2.00000 27 -19.2677 2.00000 28 -19.1062 2.00000 29 -19.1008 2.00000 30 -19.0208 2.00000 31 -18.5107 2.00000 32 -17.8830 2.00000 33 -17.7021 2.00000 34 -17.2756 2.00000 35 -16.6722 2.00000 36 -16.4432 2.00000 37 -15.8951 2.00000 38 -15.7486 2.00000 39 -15.6413 2.00000 40 -15.1742 2.00000 41 -15.0610 2.00000 42 -14.8791 2.00000 43 -14.2809 2.00000 44 -7.8039 2.00000 45 -7.1103 2.00000 46 -6.7048 2.00000 47 -5.9694 2.00000 48 -5.3941 2.00000 49 -5.1672 2.00000 50 -4.7294 2.00000 51 -3.6419 2.00000 52 -3.5635 2.00000 53 -3.3177 2.00000 54 -3.2698 2.00000 55 -3.1739 2.00000 56 -2.8386 2.00000 57 -2.8332 2.00000 58 -2.7564 2.00000 59 -2.5325 2.00000 60 -2.4697 2.00000 61 -2.3665 2.00000 62 -2.3241 2.00000 63 -2.0643 2.00000 64 -1.8158 2.00000 65 -1.7786 2.00000 66 -1.5203 2.00000 67 -1.4100 2.00000 68 -1.2202 2.00000 69 -1.1435 2.00000 70 -1.0957 2.00000 71 -0.9282 2.00000 72 -0.6575 2.00000 73 -0.5443 2.00000 74 -0.5373 2.00000 75 -0.4804 2.00000 76 -0.3134 2.00000 77 -0.2168 2.00000 78 -0.0367 2.00000 79 0.1055 2.00000 80 0.1720 2.00001 81 0.2803 2.00016 82 0.4901 2.01730 83 0.7750 1.79321 84 1.0194 0.10091 85 1.8227 -0.00000 86 3.1799 -0.00000 87 4.3423 -0.00000 88 4.9592 -0.00000 89 5.2015 -0.00000 90 5.4877 -0.00000 91 6.0285 -0.00000 92 6.5512 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----------------------------------------------------------------------------------------------- -.600E+02 -.247E+02 0.485E+01 0.355E-13 0.156E-12 0.104E-11 0.600E+02 0.247E+02 -.482E+01 -.580E-03 -.312E-03 0.869E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.39368 3.31547 6.77703 0.021159 0.071847 0.201469 3.42189 3.10752 9.91291 -0.018337 -0.006709 -0.045910 1.10704 0.73193 8.54552 0.088845 -0.008944 0.244914 3.86732 4.12547 0.46809 0.021230 0.021111 -0.141136 1.47393 1.71902 17.51673 0.019394 0.015050 -0.092545 1.29300 1.58251 2.28325 -0.016173 -0.015646 -0.090289 4.33648 4.12401 8.41028 -0.096577 -0.137323 -0.001613 1.88023 4.60900 6.85855 0.205391 -0.227266 -0.189349 2.06037 4.49882 10.25092 0.053112 -0.040268 0.033530 0.08466 1.74680 10.18533 0.000959 0.025376 -0.007317 0.02335 1.68973 6.87055 -0.371582 0.153965 0.428512 2.45741 2.23706 8.34902 0.165662 0.085037 -0.121283 2.33777 0.71015 0.67790 -0.000282 -0.013090 0.077830 0.09218 0.35012 17.16284 -0.003021 -0.000342 0.034475 4.66263 0.15958 2.22346 0.001087 0.013478 0.067159 0.46093 2.59971 0.66554 -0.013379 0.011867 0.060462 2.80094 3.03700 2.11755 0.798930 0.621645 1.371252 2.84601 3.10013 17.22853 -0.010248 -0.013801 0.004037 1.28111 1.88189 4.25777 -0.142831 -0.157600 -0.092548 3.67878 3.36388 5.06578 -0.137121 0.033279 -0.086159 3.26825 3.39566 2.95320 -0.684551 -0.520174 -1.310693 0.54626 1.50678 6.06279 0.102516 0.006363 -0.340656 1.90616 2.60746 4.45349 0.015817 0.082145 -0.004143 ----------------------------------------------------------------------------------- total drift: 0.024565 0.009711 0.039854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -125.9359660161 eV energy without entropy= -125.9562201101 energy(sigma->0) = -125.94271738 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.858 0.901 10.116 11.876 2 0.883 0.895 10.115 11.894 3 0.778 0.832 10.167 11.777 4 0.779 0.823 10.159 11.762 5 0.881 0.898 10.118 11.896 6 0.818 0.873 10.162 11.852 7 1.258 2.877 0.004 4.139 8 1.268 2.810 0.003 4.081 9 1.278 2.753 0.003 4.035 10 1.276 2.757 0.003 4.037 11 1.249 2.908 0.008 4.165 12 1.259 2.862 0.003 4.124 13 1.259 2.865 0.003 4.128 14 1.278 2.755 0.003 4.037 15 1.267 2.805 0.003 4.076 16 1.258 2.870 0.003 4.132 17 1.252 2.881 0.007 4.140 18 1.276 2.760 0.003 4.039 19 1.263 2.865 0.009 4.137 20 0.137 0.000 0.000 0.137 21 0.139 0.005 0.000 0.144 22 0.149 0.006 0.000 0.155 23 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 22.02 42.01 60.90 124.92 total amount of memory used by VASP MPI-rank0 87196. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3245. 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): 76.168 User time (sec): 61.431 System time (sec): 14.737 Elapsed time (sec): 76.765 Maximum memory used (kb): 552056. Average memory used (kb): N/A Minor page faults: 207205 Major page faults: 0 Voluntary context switches: 1190