vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:27:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.268 0.475 0.522- 4 1.74 5 1.76 6 1.76 2 0.765 0.478 0.549- 8 1.74 9 1.75 7 1.75 3 0.612 0.436 0.416- 28 1.01 29 1.02 7 1.72 4 0.337 0.590 0.542- 12 1.48 11 1.49 10 1.67 1 1.74 5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.313 0.340 0.527- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.725 0.461 0.412- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.868 0.539 0.576- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.700 0.428 0.659- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.411 0.609 0.439- 19 0.97 4 1.67 11 0.279 0.689 0.556- 4 1.49 12 0.396 0.571 0.640- 4 1.48 13 0.129 0.607 0.495- 5 1.49 14 0.102 0.429 0.588- 5 1.49 15 0.129 0.433 0.389- 5 1.49 16 0.375 0.319 0.432- 6 1.49 17 0.237 0.260 0.519- 6 1.49 18 0.363 0.322 0.633- 6 1.49 19 0.387 0.631 0.367- 10 0.97 20 0.750 0.564 0.349- 7 1.50 21 0.766 0.361 0.358- 7 1.49 22 0.913 0.562 0.467- 8 1.50 23 0.926 0.464 0.643- 8 1.50 24 0.859 0.647 0.638- 8 1.50 25 0.617 0.493 0.677- 9 1.49 26 0.757 0.439 0.762- 9 1.50 27 0.676 0.308 0.644- 9 1.49 28 0.587 0.364 0.383- 3 1.01 29 0.565 0.495 0.426- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.268255910 0.475419110 0.521976090 0.764539970 0.478373340 0.548721160 0.612494870 0.435861320 0.415674780 0.337240800 0.590101380 0.542178540 0.153133170 0.486043810 0.497728270 0.313238880 0.340269040 0.526846200 0.725064470 0.460905800 0.412477370 0.867714070 0.539490650 0.575968340 0.700162930 0.427697050 0.659267280 0.410523420 0.609065040 0.439199320 0.278556130 0.689460410 0.555685800 0.396076520 0.571007410 0.639844890 0.128805280 0.606542070 0.494963730 0.102006870 0.428688030 0.587774410 0.128675570 0.433267720 0.389137980 0.375484390 0.319492460 0.431860770 0.237348760 0.260046790 0.519159920 0.362830870 0.322449810 0.633143130 0.387067510 0.631278380 0.367071240 0.750107490 0.563742690 0.349315700 0.765963690 0.361270190 0.357945880 0.912597930 0.562131050 0.466997320 0.926006590 0.463853390 0.642995930 0.859018040 0.646965440 0.638189180 0.616818160 0.493231690 0.677445060 0.756798980 0.438577160 0.761533740 0.676019350 0.307836230 0.644291320 0.587087910 0.364416100 0.383422050 0.564795410 0.495484830 0.425605180 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 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -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= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.26825591 0.47541911 0.52197609 0.76453997 0.47837334 0.54872116 0.61249487 0.43586132 0.41567478 0.33724080 0.59010138 0.54217854 0.15313317 0.48604381 0.49772827 0.31323888 0.34026904 0.52684620 0.72506447 0.46090580 0.41247737 0.86771407 0.53949065 0.57596834 0.70016293 0.42769705 0.65926728 0.41052342 0.60906504 0.43919932 0.27855613 0.68946041 0.55568580 0.39607652 0.57100741 0.63984489 0.12880528 0.60654207 0.49496373 0.10200687 0.42868803 0.58777441 0.12867557 0.43326772 0.38913798 0.37548439 0.31949246 0.43186077 0.23734876 0.26004679 0.51915992 0.36283087 0.32244981 0.63314313 0.38706751 0.63127838 0.36707124 0.75010749 0.56374269 0.34931570 0.76596369 0.36127019 0.35794588 0.91259793 0.56213105 0.46699732 0.92600659 0.46385339 0.64299593 0.85901804 0.64696544 0.63818918 0.61681816 0.49323169 0.67744506 0.75679898 0.43857716 0.76153374 0.67601935 0.30783623 0.64429132 0.58708791 0.36441610 0.38342205 0.56479541 0.49548483 0.42560518 position of ions in cartesian coordinates (Angst): 4.02383865 5.70502932 6.26371308 11.46809955 5.74048008 6.58465392 9.18742305 5.23033584 4.98809736 5.05861200 7.08121656 6.50614248 2.29699755 5.83252572 5.97273924 4.69858320 4.08322848 6.32215440 10.87596705 5.53086960 4.94972844 13.01571105 6.47388780 6.91162008 10.50244395 5.13236460 7.91120736 6.15785130 7.30878048 5.27039184 4.17834195 8.27352492 6.66822960 5.94114780 6.85208892 7.67813868 1.93207920 7.27850484 5.93956476 1.53010305 5.14425636 7.05329292 1.93013355 5.19921264 4.66965576 5.63226585 3.83390952 5.18232924 3.56023140 3.12056148 6.22991904 5.44246305 3.86939772 7.59771756 5.80601265 7.57534056 4.40485488 11.25161235 6.76491228 4.19178840 11.48945535 4.33524228 4.29535056 13.68896895 6.74557260 5.60396784 13.89009885 5.56624068 7.71595116 12.88527060 7.76358528 7.65827016 9.25227240 5.91878028 8.12934072 11.35198470 5.26292592 9.13840488 10.14029025 3.69403476 7.73149584 8.80631865 4.37299320 4.60106460 8.47193115 5.94581796 5.10726216 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2425 Maximum index for augmentation-charges 4349 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4037957E+03 (-0.1591648E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3247.67073299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48678073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00124717 eigenvalues EBANDS = -342.57517123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.79571861 eV energy without entropy = 403.79696577 energy(sigma->0) = 403.79613433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4171280E+03 (-0.3982605E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3247.67073299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48678073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00313943 eigenvalues EBANDS = -759.70753404 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.33225761 eV energy without entropy = -13.33539704 energy(sigma->0) = -13.33330409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1269251E+03 (-0.1262694E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3247.67073299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48678073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01370314 eigenvalues EBANDS = -886.64315833 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.25731819 eV energy without entropy = -140.27102133 energy(sigma->0) = -140.26188590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8730477E+01 (-0.8711259E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3247.67073299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48678073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01900517 eigenvalues EBANDS = -895.37893731 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98779513 eV energy without entropy = -149.00680031 energy(sigma->0) = -148.99413019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2409210E+00 (-0.2408124E+00) number of electron 64.0000009 magnetization augmentation part 1.0294785 magnetization Broyden mixing: rms(total) = 0.24784E+01 rms(broyden)= 0.24772E+01 rms(prec ) = 0.27927E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3247.67073299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.48678073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01935207 eigenvalues EBANDS = -895.62020518 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22871611 eV energy without entropy = -149.24806818 energy(sigma->0) = -149.23516680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1241901E+02 (-0.3770392E+01) number of electron 64.0000008 magnetization augmentation part 0.5828328 magnetization Broyden mixing: rms(total) = 0.13092E+01 rms(broyden)= 0.13090E+01 rms(prec ) = 0.14014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 1.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3361.46338055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.34669351 PAW double counting = 3164.69841048 -3065.99898732 entropy T*S EENTRO = 0.02731188 eigenvalues EBANDS = -775.95645348 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.80970633 eV energy without entropy = -136.83701821 energy(sigma->0) = -136.81881029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1451420E+01 (-0.4720432E+00) number of electron 64.0000008 magnetization augmentation part 0.4615847 magnetization Broyden mixing: rms(total) = 0.60132E+00 rms(broyden)= 0.60112E+00 rms(prec ) = 0.66356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3258 1.2515 1.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3405.44594601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09107868 PAW double counting = 5296.77788207 -5198.55620286 entropy T*S EENTRO = 0.02401563 eigenvalues EBANDS = -733.78581286 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.35828621 eV energy without entropy = -135.38230184 energy(sigma->0) = -135.36629142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6292516E+00 (-0.9177271E-01) number of electron 64.0000008 magnetization augmentation part 0.4917721 magnetization Broyden mixing: rms(total) = 0.20977E+00 rms(broyden)= 0.20975E+00 rms(prec ) = 0.25007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 2.2265 1.1147 1.1147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3426.16765709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.95828596 PAW double counting = 6193.26927119 -6095.24758537 entropy T*S EENTRO = 0.02001966 eigenvalues EBANDS = -714.09806811 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.72903462 eV energy without entropy = -134.74905428 energy(sigma->0) = -134.73570784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1544853E+00 (-0.2936261E-01) number of electron 64.0000009 magnetization augmentation part 0.4978302 magnetization Broyden mixing: rms(total) = 0.59881E-01 rms(broyden)= 0.59835E-01 rms(prec ) = 0.95141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 2.2094 1.1585 1.1585 0.9750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3447.51469581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.45183470 PAW double counting = 6653.45701016 -6555.57113645 entropy T*S EENTRO = 0.01751788 eigenvalues EBANDS = -693.95177892 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57454929 eV energy without entropy = -134.59206717 energy(sigma->0) = -134.58038858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1956950E-01 (-0.5013501E-02) number of electron 64.0000009 magnetization augmentation part 0.4918088 magnetization Broyden mixing: rms(total) = 0.39914E-01 rms(broyden)= 0.39895E-01 rms(prec ) = 0.67904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 1.9894 1.9894 0.9556 1.1730 1.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3454.59827775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.72946674 PAW double counting = 6651.18686415 -6553.29438924 entropy T*S EENTRO = 0.01639084 eigenvalues EBANDS = -687.13173367 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55497978 eV energy without entropy = -134.57137062 energy(sigma->0) = -134.56044340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8654546E-02 (-0.9268680E-03) number of electron 64.0000009 magnetization augmentation part 0.4910642 magnetization Broyden mixing: rms(total) = 0.17558E-01 rms(broyden)= 0.17555E-01 rms(prec ) = 0.43038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.4790 2.4790 1.0270 1.0270 1.1360 1.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3459.93188240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.87179645 PAW double counting = 6612.70335488 -6514.77778978 entropy T*S EENTRO = 0.01767107 eigenvalues EBANDS = -681.96617459 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54632524 eV energy without entropy = -134.56399630 energy(sigma->0) = -134.55221559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5192973E-02 (-0.8540577E-03) number of electron 64.0000009 magnetization augmentation part 0.4909264 magnetization Broyden mixing: rms(total) = 0.12682E-01 rms(broyden)= 0.12679E-01 rms(prec ) = 0.27472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6101 2.9951 2.5702 0.9300 1.2020 1.2020 1.1857 1.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3466.64932934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.08602348 PAW double counting = 6598.40675052 -6500.46406993 entropy T*S EENTRO = 0.01787652 eigenvalues EBANDS = -675.47508267 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54113226 eV energy without entropy = -134.55900878 energy(sigma->0) = -134.54709110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.4142524E-02 (-0.4985426E-03) number of electron 64.0000009 magnetization augmentation part 0.4907282 magnetization Broyden mixing: rms(total) = 0.99228E-02 rms(broyden)= 0.99207E-02 rms(prec ) = 0.17259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6983 3.7741 2.3830 2.1957 1.1266 1.1266 0.9353 1.0225 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3470.46266617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12783808 PAW double counting = 6569.70700186 -6471.75010013 entropy T*S EENTRO = 0.01668145 eigenvalues EBANDS = -671.72072903 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54527479 eV energy without entropy = -134.56195624 energy(sigma->0) = -134.55083527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5970598E-02 (-0.2056309E-03) number of electron 64.0000009 magnetization augmentation part 0.4911942 magnetization Broyden mixing: rms(total) = 0.63146E-02 rms(broyden)= 0.63126E-02 rms(prec ) = 0.10218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8159 4.8343 2.6571 2.2399 0.9697 0.9697 1.2237 1.2237 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3472.87032410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16801071 PAW double counting = 6576.21948058 -6478.26284598 entropy T*S EENTRO = 0.01677243 eigenvalues EBANDS = -669.35903817 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55124538 eV energy without entropy = -134.56801781 energy(sigma->0) = -134.55683619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5481007E-02 (-0.1872827E-03) number of electron 64.0000009 magnetization augmentation part 0.4917527 magnetization Broyden mixing: rms(total) = 0.50056E-02 rms(broyden)= 0.50022E-02 rms(prec ) = 0.71526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8229 5.5923 2.5487 2.3453 1.2218 1.2218 1.2501 0.9834 0.9834 1.0413 1.0413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3473.75985263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16369436 PAW double counting = 6575.23636921 -6477.28067394 entropy T*S EENTRO = 0.01764189 eigenvalues EBANDS = -668.47060444 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55672639 eV energy without entropy = -134.57436829 energy(sigma->0) = -134.56260702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3396379E-02 (-0.3580143E-04) number of electron 64.0000009 magnetization augmentation part 0.4915297 magnetization Broyden mixing: rms(total) = 0.35813E-02 rms(broyden)= 0.35806E-02 rms(prec ) = 0.51124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 6.3139 3.0009 2.3282 2.0073 1.0763 1.0763 1.2358 1.2358 1.0425 0.9277 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3473.96923523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15917137 PAW double counting = 6581.01077424 -6483.05588604 entropy T*S EENTRO = 0.01741544 eigenvalues EBANDS = -668.25906170 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56012277 eV energy without entropy = -134.57753822 energy(sigma->0) = -134.56592792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3329402E-02 (-0.4995653E-04) number of electron 64.0000009 magnetization augmentation part 0.4913542 magnetization Broyden mixing: rms(total) = 0.12867E-02 rms(broyden)= 0.12850E-02 rms(prec ) = 0.23201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0074 7.2473 3.4887 2.3644 2.3644 1.0725 1.0725 1.1981 1.1981 1.1107 0.9412 1.0157 1.0157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.06024162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14818145 PAW double counting = 6584.07391188 -6486.11939218 entropy T*S EENTRO = 0.01719846 eigenvalues EBANDS = -668.15980932 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56345217 eV energy without entropy = -134.58065064 energy(sigma->0) = -134.56918499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1324124E-02 (-0.9694586E-05) number of electron 64.0000009 magnetization augmentation part 0.4911992 magnetization Broyden mixing: rms(total) = 0.15359E-02 rms(broyden)= 0.15355E-02 rms(prec ) = 0.20389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0264 7.6771 3.6096 2.3644 2.3644 1.0976 1.0976 1.2123 1.2123 1.4041 1.4041 0.9298 0.9847 0.9847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.13315827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14729407 PAW double counting = 6583.68702396 -6485.73297024 entropy T*S EENTRO = 0.01724225 eigenvalues EBANDS = -668.08690720 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56477630 eV energy without entropy = -134.58201854 energy(sigma->0) = -134.57052371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.7946624E-03 (-0.4664957E-05) number of electron 64.0000009 magnetization augmentation part 0.4911117 magnetization Broyden mixing: rms(total) = 0.62415E-03 rms(broyden)= 0.62395E-03 rms(prec ) = 0.96289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1000 8.1906 4.1805 2.6451 2.6451 2.0284 1.0880 1.0880 1.1844 1.1844 1.2268 0.9418 0.9418 1.0274 1.0274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.18266205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14805582 PAW double counting = 6581.33794986 -6483.38372043 entropy T*S EENTRO = 0.01728575 eigenvalues EBANDS = -668.03917906 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56557096 eV energy without entropy = -134.58285671 energy(sigma->0) = -134.57133288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3576677E-03 (-0.4164128E-05) number of electron 64.0000009 magnetization augmentation part 0.4912773 magnetization Broyden mixing: rms(total) = 0.78575E-03 rms(broyden)= 0.78548E-03 rms(prec ) = 0.92860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0875 8.2314 4.6594 2.5940 2.5940 1.8917 1.4533 1.4533 1.1118 1.1118 1.1966 1.1966 0.9438 0.9438 0.9651 0.9651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.13344657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14563058 PAW double counting = 6580.17218170 -6482.21752684 entropy T*S EENTRO = 0.01734349 eigenvalues EBANDS = -668.08681013 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56592863 eV energy without entropy = -134.58327212 energy(sigma->0) = -134.57170979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8362651E-04 (-0.8768690E-06) number of electron 64.0000009 magnetization augmentation part 0.4912990 magnetization Broyden mixing: rms(total) = 0.30579E-03 rms(broyden)= 0.30557E-03 rms(prec ) = 0.40026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0892 8.5841 5.1363 2.9466 2.5370 2.1424 1.2436 1.2436 1.0957 1.0957 1.1710 1.1710 0.9467 0.9706 0.9706 1.0861 1.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.14791098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14637759 PAW double counting = 6580.98389466 -6483.02918580 entropy T*S EENTRO = 0.01729266 eigenvalues EBANDS = -668.07317953 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56601225 eV energy without entropy = -134.58330492 energy(sigma->0) = -134.57177647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.3974928E-04 (-0.3361021E-06) number of electron 64.0000009 magnetization augmentation part 0.4912809 magnetization Broyden mixing: rms(total) = 0.22057E-03 rms(broyden)= 0.22049E-03 rms(prec ) = 0.27936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0880 8.7172 5.4042 3.0016 2.3737 2.0025 1.5445 1.5445 1.1027 1.1027 1.2226 1.2226 1.1353 1.1353 0.9485 0.9485 1.0446 1.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.14918736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14640021 PAW double counting = 6580.80570162 -6482.85100075 entropy T*S EENTRO = 0.01728489 eigenvalues EBANDS = -668.07194976 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56605200 eV energy without entropy = -134.58333689 energy(sigma->0) = -134.57181363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3311560E-04 (-0.2257879E-06) number of electron 64.0000009 magnetization augmentation part 0.4912538 magnetization Broyden mixing: rms(total) = 0.12896E-03 rms(broyden)= 0.12885E-03 rms(prec ) = 0.16851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1488 8.9745 6.1382 3.4374 2.5605 2.2930 2.2930 1.2155 1.2155 1.0798 1.0798 1.1691 1.1691 1.0989 1.0989 0.9944 0.9944 0.9718 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.15532251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14656959 PAW double counting = 6581.25150389 -6483.29694283 entropy T*S EENTRO = 0.01728156 eigenvalues EBANDS = -668.06587396 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56608512 eV energy without entropy = -134.58336667 energy(sigma->0) = -134.57184564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.2295662E-04 (-0.2600150E-06) number of electron 64.0000009 magnetization augmentation part 0.4912282 magnetization Broyden mixing: rms(total) = 0.18524E-03 rms(broyden)= 0.18520E-03 rms(prec ) = 0.20871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1011 8.9770 6.2633 3.4664 2.6112 2.2047 2.0841 1.3145 1.3145 1.1005 1.1005 1.1711 1.1711 1.2452 1.2452 0.9618 0.9618 0.9111 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.15688506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14655357 PAW double counting = 6581.38200361 -6483.42740457 entropy T*S EENTRO = 0.01726990 eigenvalues EBANDS = -668.06434466 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56610807 eV energy without entropy = -134.58337797 energy(sigma->0) = -134.57186471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1689934E-05 (-0.6540670E-07) number of electron 64.0000009 magnetization augmentation part 0.4912282 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.89070771 -Hartree energ DENC = -3474.15556594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14645566 PAW double counting = 6581.23597694 -6483.28134727 entropy T*S EENTRO = 0.01727856 eigenvalues EBANDS = -668.06560686 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56610976 eV energy without entropy = -134.58338832 energy(sigma->0) = -134.57186928 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.3861 2 -71.9132 3 -72.1454 4 -93.2922 5 -92.9565 6 -93.0427 7 -92.7231 8 -92.6627 9 -92.5945 10 -80.1612 11 -40.1706 12 -40.1066 13 -40.1882 14 -40.0329 15 -40.0539 16 -40.1609 17 -40.2981 18 -40.1845 19 -44.4807 20 -39.6397 21 -39.6700 22 -39.9303 23 -39.7993 24 -39.7864 25 -39.7009 26 -39.7640 27 -39.7491 28 -42.8658 29 -42.6862 E-fermi : -5.0562 XC(G=0): -1.8708 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5132 2.00000 2 -20.3215 2.00000 3 -20.1392 2.00000 4 -19.5690 2.00000 5 -13.5340 2.00000 6 -13.0125 2.00000 7 -12.7333 2.00000 8 -12.6659 2.00000 9 -12.1760 2.00000 10 -11.3393 2.00000 11 -11.1802 2.00000 12 -10.7606 2.00000 13 -9.3731 2.00000 14 -9.2849 2.00000 15 -9.0861 2.00000 16 -8.8748 2.00000 17 -8.7356 2.00000 18 -8.3898 2.00000 19 -8.2016 2.00000 20 -8.0031 2.00000 21 -7.8138 2.00000 22 -7.6448 2.00000 23 -7.4297 2.00000 24 -7.2959 2.00000 25 -7.2478 2.00000 26 -7.2258 2.00000 27 -7.1459 2.00000 28 -6.9579 2.00000 29 -6.8973 2.00000 30 -5.8244 2.00000 31 -5.4401 2.02057 32 -5.2161 1.97984 33 -0.5970 -0.00000 34 -0.3251 -0.00000 35 -0.0655 -0.00000 36 0.0656 -0.00000 37 0.1934 -0.00000 38 0.4240 0.00000 39 0.5053 0.00000 40 0.6815 0.00000 41 0.7043 0.00000 42 0.7863 0.00000 43 0.8850 0.00000 44 0.9156 0.00000 45 1.0423 0.00000 46 1.1318 0.00000 47 1.1983 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.5131 2.00000 2 -20.3215 2.00000 3 -20.1392 2.00000 4 -19.5690 2.00000 5 -13.5339 2.00000 6 -13.0125 2.00000 7 -12.7333 2.00000 8 -12.6659 2.00000 9 -12.1759 2.00000 10 -11.3391 2.00000 11 -11.1800 2.00000 12 -10.7605 2.00000 13 -9.3730 2.00000 14 -9.2847 2.00000 15 -9.0860 2.00000 16 -8.8747 2.00000 17 -8.7355 2.00000 18 -8.3897 2.00000 19 -8.2016 2.00000 20 -8.0030 2.00000 21 -7.8140 2.00000 22 -7.6448 2.00000 23 -7.4295 2.00000 24 -7.2958 2.00000 25 -7.2477 2.00000 26 -7.2256 2.00000 27 -7.1458 2.00000 28 -6.9578 2.00000 29 -6.8973 2.00000 30 -5.8242 2.00000 31 -5.4398 2.02067 32 -5.2160 1.97940 33 -0.6040 -0.00000 34 -0.2427 -0.00000 35 -0.0484 -0.00000 36 0.1035 -0.00000 37 0.1405 -0.00000 38 0.4497 0.00000 39 0.4897 0.00000 40 0.6917 0.00000 41 0.7664 0.00000 42 0.7992 0.00000 43 0.8810 0.00000 44 0.9041 0.00000 45 0.9730 0.00000 46 1.0226 0.00000 47 1.1267 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.5131 2.00000 2 -20.3214 2.00000 3 -20.1392 2.00000 4 -19.5690 2.00000 5 -13.5339 2.00000 6 -13.0125 2.00000 7 -12.7333 2.00000 8 -12.6658 2.00000 9 -12.1759 2.00000 10 -11.3392 2.00000 11 -11.1801 2.00000 12 -10.7605 2.00000 13 -9.3729 2.00000 14 -9.2848 2.00000 15 -9.0860 2.00000 16 -8.8746 2.00000 17 -8.7355 2.00000 18 -8.3898 2.00000 19 -8.2016 2.00000 20 -8.0030 2.00000 21 -7.8137 2.00000 22 -7.6448 2.00000 23 -7.4296 2.00000 24 -7.2958 2.00000 25 -7.2478 2.00000 26 -7.2258 2.00000 27 -7.1460 2.00000 28 -6.9579 2.00000 29 -6.8972 2.00000 30 -5.8240 2.00000 31 -5.4395 2.02074 32 -5.2159 1.97918 33 -0.6050 -0.00000 34 -0.3126 -0.00000 35 0.0017 -0.00000 36 0.1039 -0.00000 37 0.2149 -0.00000 38 0.3749 0.00000 39 0.5372 0.00000 40 0.5854 0.00000 41 0.7099 0.00000 42 0.7319 0.00000 43 0.8637 0.00000 44 1.0085 0.00000 45 1.0262 0.00000 46 1.1367 0.00000 47 1.1627 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.5130 2.00000 2 -20.3214 2.00000 3 -20.1392 2.00000 4 -19.5690 2.00000 5 -13.5338 2.00000 6 -13.0124 2.00000 7 -12.7332 2.00000 8 -12.6658 2.00000 9 -12.1759 2.00000 10 -11.3390 2.00000 11 -11.1799 2.00000 12 -10.7603 2.00000 13 -9.3729 2.00000 14 -9.2846 2.00000 15 -9.0859 2.00000 16 -8.8746 2.00000 17 -8.7354 2.00000 18 -8.3897 2.00000 19 -8.2014 2.00000 20 -8.0030 2.00000 21 -7.8139 2.00000 22 -7.6449 2.00000 23 -7.4294 2.00000 24 -7.2957 2.00000 25 -7.2477 2.00000 26 -7.2257 2.00000 27 -7.1460 2.00000 28 -6.9579 2.00000 29 -6.8972 2.00000 30 -5.8240 2.00000 31 -5.4394 2.02078 32 -5.2157 1.97881 33 -0.6106 -0.00000 34 -0.2453 -0.00000 35 0.0059 -0.00000 36 0.1528 -0.00000 37 0.2058 -0.00000 38 0.4229 0.00000 39 0.5003 0.00000 40 0.6011 0.00000 41 0.7174 0.00000 42 0.8149 0.00000 43 0.8660 0.00000 44 0.9396 0.00000 45 1.0110 0.00000 46 1.0182 0.00000 47 1.0718 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.794 16.561 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.561 19.885 -0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 -0.000 -7.144 -0.002 -0.001 -9.867 -0.004 -0.002 -0.000 -0.000 -0.002 -7.096 -0.008 -0.004 -9.790 -0.013 -0.000 -0.000 -0.001 -0.008 -7.144 -0.002 -0.013 -9.866 0.000 0.001 -9.867 -0.004 -0.002 -12.969 -0.006 -0.002 0.000 0.000 -0.004 -9.790 -0.013 -0.006 -12.850 -0.021 -0.000 -0.000 -0.002 -0.013 -9.866 -0.002 -0.021 -12.969 total augmentation occupancy for first ion, spin component: 1 7.506 -3.433 -0.019 -0.001 0.017 0.004 -0.001 -0.006 -3.433 1.647 0.028 0.005 -0.011 -0.004 0.001 0.004 -0.019 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006 -0.001 0.005 0.014 2.058 0.054 -0.008 -0.243 -0.033 0.017 -0.011 0.023 0.054 2.351 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2170.29534 -214.07062 -222.33591 195.03557 -66.15045 16.83863 Hartree 2510.73678 495.14544 468.26973 103.60424 -51.10897 8.64032 E(xc) -230.16849 -230.81801 -230.75062 0.19749 -0.02295 0.12065 Local -5320.95293 -935.21974 -899.68367 -295.11569 117.66195 -20.32900 n-local 108.82018 106.64548 104.38458 1.32992 0.66680 0.31529 augment -20.34755 -20.08203 -20.90100 0.08331 0.22494 -0.27281 Kinetic 772.59078 789.51416 792.24638 -4.96655 -1.28820 -5.25829 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5566137 -3.4160327 -3.3012155 0.1682990 -0.0168830 0.0547797 in kB -2.6381138 -2.5338380 -2.4486725 0.1248356 -0.0125229 0.0406328 external PRESSURE = -2.5402081 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.491E+02 0.225E+02 -.179E+02 -.492E+02 -.211E+02 0.183E+02 0.312E-01 -.140E+01 -.322E+00 -.757E-04 0.129E-03 -.854E-04 -.454E+02 -.917E+01 -.273E+02 0.446E+02 0.968E+01 0.260E+02 0.808E+00 -.512E+00 0.121E+01 0.116E-03 0.329E-03 -.267E-03 0.416E+02 0.389E+02 0.631E+02 -.351E+02 -.390E+02 -.565E+02 -.653E+01 0.139E+00 -.657E+01 -.205E-03 -.150E-03 -.911E-04 0.208E+02 -.940E+02 -.995E+02 -.214E+02 0.951E+02 0.102E+03 0.633E+00 -.112E+01 -.245E+01 -.622E-03 -.327E-03 0.333E-04 0.111E+03 -.437E+01 0.210E+02 -.113E+03 0.476E+01 -.213E+02 0.246E+01 -.396E+00 0.339E+00 0.461E-03 0.325E-04 0.224E-04 -.170E+02 0.137E+03 -.133E+02 0.176E+02 -.139E+03 0.135E+02 -.601E+00 0.208E+01 -.212E+00 -.228E-03 0.332E-03 -.158E-04 -.637E+02 0.145E+01 0.120E+03 0.635E+02 -.181E+01 -.122E+03 0.157E+00 0.388E+00 0.219E+01 0.662E-03 0.256E-03 0.612E-03 -.983E+02 -.600E+02 -.340E+02 0.100E+03 0.606E+02 0.342E+02 -.186E+01 -.632E+00 -.138E+00 -.617E-03 -.280E-03 -.149E-03 0.358E+02 0.480E+02 -.125E+03 -.364E+02 -.487E+02 0.127E+03 0.574E+00 0.623E+00 -.233E+01 0.476E-03 0.200E-03 -.452E-03 -.913E+02 -.102E+03 0.797E+02 0.126E+03 0.955E+02 -.667E+02 -.348E+02 0.631E+01 -.130E+02 -.554E-03 0.252E-03 -.669E-03 0.213E+02 -.460E+02 -.138E+02 -.231E+02 0.486E+02 0.141E+02 0.183E+01 -.251E+01 -.359E+00 -.447E-04 -.110E-04 -.421E-05 -.178E+02 -.753E+01 -.465E+02 0.197E+02 0.704E+01 0.490E+02 -.190E+01 0.474E+00 -.252E+01 -.424E-04 0.331E-05 0.209E-04 0.204E+02 -.370E+02 0.410E+01 -.212E+02 0.399E+02 -.417E+01 0.787E+00 -.299E+01 0.658E-01 0.312E-04 0.123E-04 -.596E-05 0.227E+02 0.176E+02 -.263E+02 -.243E+02 -.190E+02 0.285E+02 0.161E+01 0.142E+01 -.223E+01 0.179E-04 -.499E-05 0.152E-04 0.187E+02 0.154E+02 0.373E+02 -.195E+02 -.167E+02 -.400E+02 0.776E+00 0.129E+01 0.267E+01 0.137E-04 0.748E-05 0.547E-05 -.152E+02 0.276E+02 0.284E+02 0.171E+02 -.281E+02 -.308E+02 -.190E+01 0.514E+00 0.234E+01 -.250E-04 -.142E-04 -.780E-05 0.224E+02 0.409E+02 0.590E+00 -.248E+02 -.429E+02 -.768E+00 0.232E+01 0.202E+01 0.183E+00 0.118E-05 0.103E-04 0.677E-05 -.138E+02 0.236E+02 -.363E+02 0.153E+02 -.240E+02 0.390E+02 -.154E+01 0.451E+00 -.265E+01 -.197E-04 -.294E-04 0.177E-04 0.260E+02 -.391E+02 0.961E+02 -.288E+02 0.414E+02 -.104E+03 0.275E+01 -.227E+01 0.744E+01 -.114E-03 0.625E-04 -.177E-03 -.132E+02 -.340E+02 0.357E+02 0.140E+02 0.365E+02 -.373E+02 -.760E+00 -.251E+01 0.157E+01 0.508E-04 0.225E-04 0.170E-05 -.221E+02 0.354E+02 0.313E+02 0.234E+02 -.379E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 0.573E-04 0.821E-05 -.141E-04 -.229E+02 -.157E+02 0.281E+02 0.242E+02 0.162E+02 -.307E+02 -.138E+01 -.576E+00 0.265E+01 -.505E-05 -.167E-05 -.417E-04 -.253E+02 0.169E+02 -.255E+02 0.271E+02 -.187E+02 0.272E+02 -.179E+01 0.185E+01 -.164E+01 0.127E-04 -.226E-04 0.244E-04 -.663E+01 -.397E+02 -.224E+02 0.637E+01 0.423E+02 0.239E+02 0.260E+00 -.263E+01 -.152E+01 -.903E-05 0.114E-04 0.325E-04 0.254E+02 -.157E+02 -.272E+02 -.279E+02 0.173E+02 0.276E+02 0.257E+01 -.161E+01 -.443E+00 -.253E-04 0.422E-04 0.321E-04 -.139E+02 0.359E+01 -.446E+02 0.156E+02 -.335E+01 0.471E+02 -.168E+01 -.237E+00 -.250E+01 0.466E-04 0.662E-05 0.626E-04 0.725E+01 0.445E+02 -.140E+02 -.799E+01 -.474E+02 0.136E+02 0.750E+00 0.294E+01 0.365E+00 -.222E-05 -.365E-04 0.171E-04 0.295E+02 0.720E+02 0.395E+02 -.322E+02 -.782E+02 -.422E+02 0.272E+01 0.616E+01 0.273E+01 -.107E-03 -.209E-03 -.110E-03 0.447E+02 -.458E+02 0.347E+01 -.498E+02 0.509E+02 -.258E+01 0.510E+01 -.507E+01 -.885E+00 -.160E-03 0.155E-03 0.933E-05 ----------------------------------------------------------------------------------------------- 0.299E+02 -.466E+01 0.147E+02 -.114E-12 0.995E-13 -.142E-13 -.299E+02 0.464E+01 -.147E+02 -.908E-03 0.786E-03 -.118E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02384 5.70503 6.26371 -0.003277 -0.019730 -0.003907 11.46810 5.74048 6.58465 -0.008832 0.003982 -0.021162 9.18742 5.23034 4.98810 -0.060783 0.035559 0.006703 5.05861 7.08122 6.50614 0.039579 -0.007670 -0.068666 2.29700 5.83253 5.97274 0.001350 0.001844 0.008387 4.69858 4.08323 6.32215 -0.010703 0.004929 -0.009771 10.87597 5.53087 4.94973 0.023305 0.026396 -0.009084 13.01571 6.47389 6.91162 0.008343 -0.005185 0.027798 10.50244 5.13236 7.91121 -0.008262 -0.013845 0.016571 6.15785 7.30878 5.27039 -0.026191 -0.019072 0.034421 4.17834 8.27352 6.66823 0.007563 0.009356 -0.001828 5.94115 6.85209 7.67814 0.025345 -0.011074 0.030512 1.93208 7.27850 5.93956 0.003163 0.003611 -0.005814 1.53010 5.14426 7.05329 0.006658 0.006808 -0.006694 1.93013 5.19921 4.66966 0.002637 0.000210 -0.005332 5.63227 3.83391 5.18233 0.000159 -0.002683 -0.001591 3.56023 3.12056 6.22992 0.002517 0.001160 0.005616 5.44246 3.86940 7.59772 0.010441 0.001190 0.009351 5.80601 7.57534 4.40485 0.023065 -0.010128 0.013159 11.25161 6.76491 4.19179 -0.006271 -0.013090 0.006807 11.48946 4.33524 4.29535 -0.008794 -0.008044 -0.002892 13.68897 6.74557 5.60397 0.002580 0.001930 -0.008408 13.89010 5.56624 7.71595 -0.019949 0.006885 -0.006230 12.88527 7.76359 7.65827 -0.004170 -0.000568 -0.002690 9.25227 5.91878 8.12934 -0.004571 -0.000691 -0.002754 11.35198 5.26293 9.13840 -0.005174 0.003014 -0.005508 10.14029 3.69403 7.73150 0.004400 0.008528 0.001042 8.80632 4.37299 4.60106 -0.014690 0.008475 0.000088 8.47193 5.94582 5.10726 0.020562 -0.012099 0.001873 ----------------------------------------------------------------------------------- total drift: -0.008751 -0.015498 -0.003781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5661097643 eV energy without entropy= -134.5833883202 energy(sigma->0) = -134.57186928 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.956 2.250 0.013 3.220 4 0.681 0.969 0.261 1.911 5 0.693 0.988 0.167 1.847 6 0.693 0.993 0.164 1.849 7 0.678 0.982 0.240 1.901 8 0.691 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.246 2.938 0.010 4.195 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.158 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.51 1.21 27.87 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.781 User time (sec): 148.533 System time (sec): 1.248 Elapsed time (sec): 149.948 Maximum memory used (kb): 1190460. Average memory used (kb): N/A Minor page faults: 168137 Major page faults: 0 Voluntary context switches: 2758