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 23:01:38 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 0.186 0.507 0.566- 5 1.98 6 2.21 2 0.858 0.426 0.520- 9 1.82 8 2.01 3 0.897 0.997 0.421- 4 0.052 0.822 0.708- 5 0.068 0.508 0.493- 13 1.52 14 1.69 22 1.71 1 1.98 8 2.19 6 0.273 0.359 0.555- 18 1.41 1 2.21 7 0.955 0.249 0.371- 29 1.34 8 0.945 0.533 0.587- 14 1.54 22 1.57 24 1.65 23 1.66 2 2.01 5 2.19 9 0.788 0.388 0.638- 26 1.39 2 1.82 10 0.882 0.552 0.283- 11 0.954 0.801 0.864- 12 0.257 0.639 0.522- 13 0.090 0.631 0.485- 5 1.52 14 0.021 0.449 0.606- 23 0.71 8 1.54 5 1.69 15 0.068 0.440 0.352- 16 0.315 0.335 0.415- 17 0.181 0.258 0.535- 18 0.331 0.345 0.647- 6 1.41 19 0.006 0.827 0.335- 20 0.826 0.492 0.356- 21 0.108 0.256 0.263- 22 0.962 0.548 0.458- 8 1.57 5 1.71 23 0.998 0.431 0.654- 14 0.71 8 1.66 24 0.912 0.645 0.656- 8 1.65 25 0.694 0.459 0.680- 26 0.797 0.404 0.753- 9 1.39 27 0.718 0.265 0.653- 28 0.858 0.071 0.286- 29 0.966 0.166 0.445- 7 1.34 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) 0.185902140 0.507465440 0.565955350 0.857983510 0.425535030 0.519767650 0.896901770 0.996869650 0.421274520 0.051667520 0.821542280 0.707598730 0.067986840 0.508371400 0.492523210 0.272563950 0.358641300 0.555483230 0.954827930 0.249146720 0.371233020 0.945081110 0.533030470 0.587115910 0.788395280 0.388346170 0.638046630 0.882226490 0.551691350 0.282901100 0.954341070 0.801279780 0.863706690 0.256915040 0.639491780 0.521707040 0.090147540 0.631465020 0.484960270 0.021097300 0.448745900 0.606019500 0.068258430 0.439899050 0.351600830 0.314926950 0.334914840 0.414552880 0.180615820 0.258421630 0.535089290 0.331039330 0.344914210 0.646693670 0.005835910 0.827207020 0.334856060 0.826048210 0.491544830 0.356310900 0.108376010 0.255673070 0.263356470 0.961536810 0.547560700 0.458427170 0.997749210 0.431112260 0.654199600 0.911944080 0.644840640 0.655504890 0.693663940 0.459427930 0.680321250 0.796597680 0.403808960 0.752799140 0.718463510 0.264856800 0.652786340 0.857829280 0.070777550 0.286370700 0.965513080 0.166256870 0.445256790 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) 0.18590214 0.50746544 0.56595535 0.85798351 0.42553503 0.51976765 0.89690177 0.99686965 0.42127452 0.05166752 0.82154228 0.70759873 0.06798684 0.50837140 0.49252321 0.27256395 0.35864130 0.55548323 0.95482793 0.24914672 0.37123302 0.94508111 0.53303047 0.58711591 0.78839528 0.38834617 0.63804663 0.88222649 0.55169135 0.28290110 0.95434107 0.80127978 0.86370669 0.25691504 0.63949178 0.52170704 0.09014754 0.63146502 0.48496027 0.02109730 0.44874590 0.60601950 0.06825843 0.43989905 0.35160083 0.31492695 0.33491484 0.41455288 0.18061582 0.25842163 0.53508929 0.33103933 0.34491421 0.64669367 0.00583591 0.82720702 0.33485606 0.82604821 0.49154483 0.35631090 0.10837601 0.25567307 0.26335647 0.96153681 0.54756070 0.45842717 0.99774921 0.43111226 0.65419960 0.91194408 0.64484064 0.65550489 0.69366394 0.45942793 0.68032125 0.79659768 0.40380896 0.75279914 0.71846351 0.26485680 0.65278634 0.85782928 0.07077755 0.28637070 0.96551308 0.16625687 0.44525679 position of ions in cartesian coordinates (Angst): 2.78853210 6.08958528 6.79146420 12.86975265 5.10642036 6.23721180 13.45352655 11.96243580 5.05529424 0.77501280 9.85850736 8.49118476 1.01980260 6.10045680 5.91027852 4.08845925 4.30369560 6.66579876 14.32241895 2.98976064 4.45479624 14.17621665 6.39636564 7.04539092 11.82592920 4.66015404 7.65655956 13.23339735 6.62029620 3.39481320 14.31511605 9.61535736 10.36448028 3.85372560 7.67390136 6.26048448 1.35221310 7.57758024 5.81952324 0.31645950 5.38495080 7.27223400 1.02387645 5.27878860 4.21920996 4.72390425 4.01897808 4.97463456 2.70923730 3.10105956 6.42107148 4.96558995 4.13897052 7.76032404 0.08753865 9.92648424 4.01827272 12.39072315 5.89853796 4.27573080 1.62564015 3.06807684 3.16027764 14.42305215 6.57072840 5.50112604 14.96623815 5.17334712 7.85039520 13.67916120 7.73808768 7.86605868 10.40495910 5.51313516 8.16385500 11.94896520 4.84570752 9.03358968 10.77695265 3.17828160 7.83343608 12.86743920 0.84933060 3.43644840 14.48269620 1.99508244 5.34308148 -------------------------------------------------------------------------------------------------------- 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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 2429 Maximum index for augmentation-charges 4341 (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 : 408 total energy-change (2. order) : 0.3442230E+03 (-0.1506325E+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 = 1072.58694087 -Hartree energ DENC = -2705.28325106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80663073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00361855 eigenvalues EBANDS = -273.54908042 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 344.22300312 eV energy without entropy = 344.22662167 energy(sigma->0) = 344.22420930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.3327339E+03 (-0.3196390E+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 = 1072.58694087 -Hartree energ DENC = -2705.28325106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80663073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01515059 eigenvalues EBANDS = -606.30175777 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 11.48909491 eV energy without entropy = 11.47394431 energy(sigma->0) = 11.48404471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1027920E+03 (-0.9619162E+02) 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 = 1072.58694087 -Hartree energ DENC = -2705.28325106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80663073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.03966016 eigenvalues EBANDS = -709.11829960 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30293736 eV energy without entropy = -91.34259751 energy(sigma->0) = -91.31615741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.9762652E+01 (-0.8955889E+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 = 1072.58694087 -Hartree energ DENC = -2705.28325106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80663073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06168047 eigenvalues EBANDS = -718.90297209 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.06558954 eV energy without entropy = -101.12727001 energy(sigma->0) = -101.08614969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.3702746E+00 (-0.3672021E+00) number of electron 64.0000034 magnetization augmentation part 0.6684591 magnetization Broyden mixing: rms(total) = 0.21798E+01 rms(broyden)= 0.21785E+01 rms(prec ) = 0.27149E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2705.28325106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80663073 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06255621 eigenvalues EBANDS = -719.27412245 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.43586415 eV energy without entropy = -101.49842036 energy(sigma->0) = -101.45671622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2777400E+01 (-0.5240801E+01) number of electron 63.9999979 magnetization augmentation part -1.2031734 magnetization Broyden mixing: rms(total) = 0.32487E+01 rms(broyden)= 0.32460E+01 rms(prec ) = 0.42387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3660 0.3660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2816.90437867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.39858658 PAW double counting = 2333.83614639 -2234.52588163 entropy T*S EENTRO = 0.05247575 eigenvalues EBANDS = -616.30314469 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.21326397 eV energy without entropy = -104.26573972 energy(sigma->0) = -104.23075589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1149634E+02 (-0.8978020E+00) number of electron 64.0000017 magnetization augmentation part 0.0440438 magnetization Broyden mixing: rms(total) = 0.13520E+01 rms(broyden)= 0.13472E+01 rms(prec ) = 0.17593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4832 0.6667 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2769.14402693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.43934420 PAW double counting = 2453.61129500 -2353.90615895 entropy T*S EENTRO = -0.00928996 eigenvalues EBANDS = -650.94102174 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.71692608 eV energy without entropy = -92.70763612 energy(sigma->0) = -92.71382943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.2815798E+01 (-0.1057767E+01) number of electron 64.0000016 magnetization augmentation part 0.0203998 magnetization Broyden mixing: rms(total) = 0.92345E+00 rms(broyden)= 0.92057E+00 rms(prec ) = 0.12200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5661 0.9989 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2770.47788405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.99985750 PAW double counting = 2693.84397009 -2594.17328566 entropy T*S EENTRO = -0.02354627 eigenvalues EBANDS = -647.30317212 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90112821 eV energy without entropy = -89.87758194 energy(sigma->0) = -89.89327945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1295165E+01 (-0.3647560E+00) number of electron 64.0000003 magnetization augmentation part -0.2613581 magnetization Broyden mixing: rms(total) = 0.19791E+01 rms(broyden)= 0.19763E+01 rms(prec ) = 0.26109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5691 1.4027 0.4587 0.2596 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2781.54425543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.63369099 PAW double counting = 2908.59823175 -2808.97312727 entropy T*S EENTRO = -0.00186395 eigenvalues EBANDS = -638.14190151 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19629312 eV energy without entropy = -91.19442917 energy(sigma->0) = -91.19567180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.2411961E+01 (-0.1669442E+00) number of electron 64.0000023 magnetization augmentation part 0.1154582 magnetization Broyden mixing: rms(total) = 0.92970E+00 rms(broyden)= 0.92614E+00 rms(prec ) = 0.12427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6036 1.6919 0.4718 0.4718 0.1912 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2787.41403822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.26552019 PAW double counting = 3123.36452753 -3023.70683946 entropy T*S EENTRO = 0.03657305 eigenvalues EBANDS = -630.56300756 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.78433217 eV energy without entropy = -88.82090522 energy(sigma->0) = -88.79652318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.6919417E+00 (-0.8080770E-01) number of electron 64.0000013 magnetization augmentation part -0.1712566 magnetization Broyden mixing: rms(total) = 0.54574E+00 rms(broyden)= 0.54265E+00 rms(prec ) = 0.70404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 1.8695 0.6422 0.3883 0.3883 0.1873 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2800.59231253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.92740797 PAW double counting = 3331.48486570 -3231.90121257 entropy T*S EENTRO = -0.02363813 eigenvalues EBANDS = -617.22043324 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.09239050 eV energy without entropy = -88.06875237 energy(sigma->0) = -88.08451112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4821604E-01 (-0.1889821E+00) number of electron 64.0000007 magnetization augmentation part -0.4257705 magnetization Broyden mixing: rms(total) = 0.10614E+01 rms(broyden)= 0.10593E+01 rms(prec ) = 0.14718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5719 1.8252 0.7245 0.4453 0.4453 0.2421 0.1604 0.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2805.07948610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.21716294 PAW double counting = 3412.76913678 -3313.17873889 entropy T*S EENTRO = -0.11402074 eigenvalues EBANDS = -612.98759284 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.14060655 eV energy without entropy = -88.02658581 energy(sigma->0) = -88.10259963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.3128633E+00 (-0.7734780E-01) number of electron 64.0000015 magnetization augmentation part -0.1009670 magnetization Broyden mixing: rms(total) = 0.29951E+00 rms(broyden)= 0.29619E+00 rms(prec ) = 0.41519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 1.9322 0.9751 0.9751 0.4458 0.4458 0.2071 0.1608 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2802.01327586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.09767892 PAW double counting = 3400.23427944 -3300.64067823 entropy T*S EENTRO = -0.03721878 eigenvalues EBANDS = -615.70146108 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.82774329 eV energy without entropy = -87.79052451 energy(sigma->0) = -87.81533703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3458973E-01 (-0.4285248E-01) number of electron 64.0000010 magnetization augmentation part -0.2256844 magnetization Broyden mixing: rms(total) = 0.41725E+00 rms(broyden)= 0.41508E+00 rms(prec ) = 0.55250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 1.9418 1.1336 0.7078 0.5117 0.4184 0.4184 0.2043 0.1617 0.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2805.36765594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.18675067 PAW double counting = 3438.49533700 -3338.88582007 entropy T*S EENTRO = -0.07072891 eigenvalues EBANDS = -612.45314807 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.86233302 eV energy without entropy = -87.79160411 energy(sigma->0) = -87.83875672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.4706701E-01 (-0.4476826E-01) number of electron 64.0000015 magnetization augmentation part -0.0730342 magnetization Broyden mixing: rms(total) = 0.20768E+00 rms(broyden)= 0.20656E+00 rms(prec ) = 0.32427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 2.1089 1.1742 1.1742 0.4914 0.4914 0.4399 0.4399 0.1618 0.1618 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2804.43387098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.14612471 PAW double counting = 3436.09402761 -3336.47242095 entropy T*S EENTRO = -0.02839651 eigenvalues EBANDS = -613.35366218 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.81526601 eV energy without entropy = -87.78686949 energy(sigma->0) = -87.80580050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.2550137E-01 (-0.8145978E-02) number of electron 64.0000013 magnetization augmentation part -0.1328259 magnetization Broyden mixing: rms(total) = 0.21707E+00 rms(broyden)= 0.21683E+00 rms(prec ) = 0.29651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6657 2.0104 1.4159 0.9528 0.6126 0.6126 0.4463 0.4463 0.3002 0.1618 0.1618 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2807.61004449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.25941073 PAW double counting = 3445.30055360 -3345.67937450 entropy T*S EENTRO = -0.05323469 eigenvalues EBANDS = -610.24000758 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.78976463 eV energy without entropy = -87.73652995 energy(sigma->0) = -87.77201974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1190237E-01 (-0.2921677E-02) number of electron 64.0000012 magnetization augmentation part -0.1665818 magnetization Broyden mixing: rms(total) = 0.10980E+00 rms(broyden)= 0.10947E+00 rms(prec ) = 0.15271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 2.0295 1.4407 0.9198 0.9198 0.5141 0.5141 0.4559 0.4559 0.3351 0.1619 0.1619 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2808.39885601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.28397772 PAW double counting = 3437.90747704 -3338.28566055 entropy T*S EENTRO = -0.06751361 eigenvalues EBANDS = -609.45021916 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.77786226 eV energy without entropy = -87.71034866 energy(sigma->0) = -87.75535773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1365464E-02 (-0.2165976E-02) number of electron 64.0000013 magnetization augmentation part -0.1420302 magnetization Broyden mixing: rms(total) = 0.67862E-01 rms(broyden)= 0.67544E-01 rms(prec ) = 0.94410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7421 2.0664 2.0664 1.0205 0.9305 0.9305 0.4675 0.4675 0.5275 0.3891 0.1619 0.1619 0.2020 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2808.68928111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.28521755 PAW double counting = 3434.23821409 -3334.61064928 entropy T*S EENTRO = -0.07250630 eigenvalues EBANDS = -609.16315499 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.77922773 eV energy without entropy = -87.70672143 energy(sigma->0) = -87.75505896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6270210E-02 (-0.1809327E-02) number of electron 64.0000012 magnetization augmentation part -0.1754286 magnetization Broyden mixing: rms(total) = 0.69633E-01 rms(broyden)= 0.69149E-01 rms(prec ) = 0.95133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8000 2.2217 2.2217 1.5093 0.9502 0.9502 0.6976 0.5681 0.4642 0.4642 0.3739 0.1619 0.1619 0.2020 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2809.92528257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31371599 PAW double counting = 3428.26297188 -3328.62947074 entropy T*S EENTRO = -0.08967038 eigenvalues EBANDS = -607.95069443 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.78549794 eV energy without entropy = -87.69582756 energy(sigma->0) = -87.75560781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.4560030E-02 (-0.5536942E-03) number of electron 64.0000013 magnetization augmentation part -0.1645419 magnetization Broyden mixing: rms(total) = 0.37384E-01 rms(broyden)= 0.37364E-01 rms(prec ) = 0.49582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7976 2.3266 2.3266 1.4085 0.9370 0.9370 0.8965 0.4660 0.4660 0.5259 0.5259 0.3691 0.1619 0.1619 0.2020 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2810.56988971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.32473191 PAW double counting = 3424.11553480 -3324.47856705 entropy T*S EENTRO = -0.08479958 eigenvalues EBANDS = -607.33000064 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.79005797 eV energy without entropy = -87.70525838 energy(sigma->0) = -87.76179144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1597434E-02 (-0.1538369E-03) number of electron 64.0000013 magnetization augmentation part -0.1555169 magnetization Broyden mixing: rms(total) = 0.23312E-01 rms(broyden)= 0.23172E-01 rms(prec ) = 0.33385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8461 2.6361 2.3893 1.6017 1.0719 1.0719 0.8303 0.8303 0.4652 0.4652 0.5120 0.5120 0.3720 0.1619 0.1619 0.2020 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2810.77620575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.32384033 PAW double counting = 3422.14922121 -3322.51087844 entropy T*S EENTRO = -0.08163143 eigenvalues EBANDS = -607.12893363 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.79165540 eV energy without entropy = -87.71002397 energy(sigma->0) = -87.76444492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3902351E-02 (-0.2600471E-03) number of electron 64.0000013 magnetization augmentation part -0.1472561 magnetization Broyden mixing: rms(total) = 0.26899E-01 rms(broyden)= 0.26822E-01 rms(prec ) = 0.37950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 3.2638 2.5003 1.6577 1.3760 1.0605 1.0605 0.7932 0.7932 0.4653 0.4653 0.5014 0.5014 0.3707 0.1619 0.1619 0.2020 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2811.25281540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.32934601 PAW double counting = 3421.12766264 -3321.48811565 entropy T*S EENTRO = -0.07460320 eigenvalues EBANDS = -606.66996446 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.79555775 eV energy without entropy = -87.72095456 energy(sigma->0) = -87.77069002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3065928E-02 (-0.3530690E-03) number of electron 64.0000013 magnetization augmentation part -0.1621930 magnetization Broyden mixing: rms(total) = 0.30018E-01 rms(broyden)= 0.29917E-01 rms(prec ) = 0.41311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 3.6557 2.5225 1.8943 1.0857 1.0857 1.0031 0.8998 0.8998 0.6164 0.4651 0.4651 0.5082 0.4617 0.3697 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2811.81701289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34034729 PAW double counting = 3421.58485518 -3321.94567075 entropy T*S EENTRO = -0.08166737 eigenvalues EBANDS = -606.11240745 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.79862368 eV energy without entropy = -87.71695631 energy(sigma->0) = -87.77140122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5222291E-03 (-0.1891242E-03) number of electron 64.0000013 magnetization augmentation part -0.1518424 magnetization Broyden mixing: rms(total) = 0.15112E-01 rms(broyden)= 0.14981E-01 rms(prec ) = 0.21251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 4.1576 2.5697 1.8728 1.5076 1.0887 1.0887 0.8830 0.8830 0.6798 0.6798 0.4651 0.4651 0.4811 0.4811 0.3697 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2811.82043997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33775366 PAW double counting = 3421.98018507 -3322.34064547 entropy T*S EENTRO = -0.07621321 eigenvalues EBANDS = -606.11271829 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.79914591 eV energy without entropy = -87.72293270 energy(sigma->0) = -87.77374151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.1042859E-02 (-0.3865375E-04) number of electron 64.0000013 magnetization augmentation part -0.1560314 magnetization Broyden mixing: rms(total) = 0.27046E-02 rms(broyden)= 0.26670E-02 rms(prec ) = 0.38745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0493 5.0470 2.7709 1.9878 1.6823 1.1182 1.1182 0.9027 0.9027 0.8920 0.8920 0.6377 0.4651 0.4651 0.4783 0.4783 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.00687992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33963714 PAW double counting = 3422.49137749 -3322.85154394 entropy T*S EENTRO = -0.07904189 eigenvalues EBANDS = -605.92666995 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80018877 eV energy without entropy = -87.72114688 energy(sigma->0) = -87.77384147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8075220E-03 (-0.1016259E-04) number of electron 64.0000013 magnetization augmentation part -0.1565420 magnetization Broyden mixing: rms(total) = 0.22559E-02 rms(broyden)= 0.22373E-02 rms(prec ) = 0.32302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 5.6074 2.6125 2.6125 1.8984 1.3663 1.0652 1.0652 0.8911 0.8911 0.8790 0.8790 0.6338 0.4651 0.4651 0.4782 0.4782 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.12138672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33925706 PAW double counting = 3422.75610719 -3323.11622567 entropy T*S EENTRO = -0.07919662 eigenvalues EBANDS = -605.81248383 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80099629 eV energy without entropy = -87.72179967 energy(sigma->0) = -87.77459742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.4967693E-03 (-0.6238749E-05) number of electron 64.0000013 magnetization augmentation part -0.1556661 magnetization Broyden mixing: rms(total) = 0.24474E-02 rms(broyden)= 0.24357E-02 rms(prec ) = 0.33225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 6.2997 3.1676 2.5270 1.7266 1.7266 1.0606 1.0606 0.8963 0.8963 0.9686 0.9686 0.7854 0.6370 0.4651 0.4651 0.4782 0.4782 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.17682334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33868844 PAW double counting = 3422.89765576 -3323.25737411 entropy T*S EENTRO = -0.07915383 eigenvalues EBANDS = -605.75741828 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80149306 eV energy without entropy = -87.72233923 energy(sigma->0) = -87.77510845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.1992006E-03 (-0.2466629E-05) number of electron 64.0000013 magnetization augmentation part -0.1564382 magnetization Broyden mixing: rms(total) = 0.16484E-02 rms(broyden)= 0.16386E-02 rms(prec ) = 0.22271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 6.4779 3.2028 2.4998 1.8005 1.8005 1.0732 1.0732 1.0847 1.0847 0.8936 0.8936 0.7735 0.7735 0.6209 0.4651 0.4651 0.4785 0.4785 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.19916591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33846197 PAW double counting = 3422.95847416 -3323.31823836 entropy T*S EENTRO = -0.07911045 eigenvalues EBANDS = -605.73504597 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80169226 eV energy without entropy = -87.72258181 energy(sigma->0) = -87.77532211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1128585E-03 (-0.2096500E-05) number of electron 64.0000013 magnetization augmentation part -0.1551043 magnetization Broyden mixing: rms(total) = 0.28614E-02 rms(broyden)= 0.28504E-02 rms(prec ) = 0.38524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 6.9433 4.1342 2.5683 2.4489 1.9093 1.4926 1.0693 1.0693 0.8902 0.8902 0.9309 0.9309 0.8782 0.4651 0.4651 0.6259 0.6259 0.4785 0.4785 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.20094430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33810688 PAW double counting = 3422.84366169 -3323.20339411 entropy T*S EENTRO = -0.07865363 eigenvalues EBANDS = -605.73351396 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80180512 eV energy without entropy = -87.72315149 energy(sigma->0) = -87.77558724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) :-0.8178815E-04 (-0.1254076E-05) number of electron 64.0000013 magnetization augmentation part -0.1557537 magnetization Broyden mixing: rms(total) = 0.71254E-03 rms(broyden)= 0.70711E-03 rms(prec ) = 0.96672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 7.2985 4.3205 2.6989 2.4257 1.6713 1.6713 1.0706 1.0706 0.8918 0.8918 0.9788 0.9788 0.8263 0.8263 0.7092 0.6334 0.4651 0.4651 0.4785 0.4785 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.21925444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33834734 PAW double counting = 3422.77770098 -3323.13747129 entropy T*S EENTRO = -0.07891991 eigenvalues EBANDS = -605.71522191 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80188691 eV energy without entropy = -87.72296700 energy(sigma->0) = -87.77558027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.2346022E-04 (-0.2499566E-06) number of electron 64.0000013 magnetization augmentation part -0.1559351 magnetization Broyden mixing: rms(total) = 0.25406E-03 rms(broyden)= 0.24841E-03 rms(prec ) = 0.34809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 7.6007 4.8452 2.7378 2.4024 1.9124 1.9124 1.3460 1.3460 1.0727 1.0727 0.8917 0.8917 0.9076 0.9076 0.7457 0.4651 0.4651 0.6694 0.6268 0.4785 0.4785 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.22364376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33844078 PAW double counting = 3422.77160916 -3323.13141354 entropy T*S EENTRO = -0.07902833 eigenvalues EBANDS = -605.71080698 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80191037 eV energy without entropy = -87.72288204 energy(sigma->0) = -87.77556759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) :-0.2137464E-04 (-0.2255301E-06) number of electron 64.0000013 magnetization augmentation part -0.1560725 magnetization Broyden mixing: rms(total) = 0.51659E-03 rms(broyden)= 0.51411E-03 rms(prec ) = 0.67586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 8.0383 5.2695 3.1894 2.4327 2.1856 1.5738 1.5103 1.3824 1.0802 1.0802 0.8930 0.8930 0.9598 0.9598 0.8433 0.8433 0.4651 0.4651 0.6466 0.6310 0.4785 0.4785 0.3696 0.1619 0.1619 0.2020 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.22622474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33841517 PAW double counting = 3422.78556056 -3323.14537487 entropy T*S EENTRO = -0.07906071 eigenvalues EBANDS = -605.70817946 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80193174 eV energy without entropy = -87.72287104 energy(sigma->0) = -87.77557817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.6984171E-05 (-0.1130084E-06) number of electron 64.0000013 magnetization augmentation part -0.1560725 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1072.58694087 -Hartree energ DENC = -2812.22635549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33837786 PAW double counting = 3422.79526174 -3323.15507090 entropy T*S EENTRO = -0.07901963 eigenvalues EBANDS = -605.70806461 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.80193873 eV energy without entropy = -87.72291910 energy(sigma->0) = -87.77559885 -------------------------------------------------------------------------------------------------------- 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 -73.1395 2 -72.5840 3 -74.1846 4 -96.0785 5 -93.8482 6 -94.3104 7 -94.6069 8 -95.6620 9 -93.0031 10 -78.9170 11 -40.0045 12 -41.1567 13 -40.4679 14 -47.1038 15 -40.6851 16 -39.9717 17 -39.8972 18 -41.9931 19 -41.0626 20 -40.6557 21 -39.7620 22 -42.5706 23 -45.3819 24 -42.4740 25 -38.9699 26 -40.4781 27 -39.1143 28 -41.0471 29 -41.9697 E-fermi : -4.7743 XC(G=0): -2.3030 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-------------------------------------------------------------------------------------------------------- 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 13.848 16.628 0.001 0.001 0.002 0.003 0.006 0.003 16.628 19.968 0.001 0.001 0.002 0.004 0.007 0.003 0.001 0.001 -7.266 0.012 -0.010 -10.059 0.018 -0.015 0.001 0.001 0.012 -7.229 0.001 0.018 -10.003 0.002 0.002 0.002 -0.010 0.001 -7.269 -0.015 0.002 -10.065 0.003 0.004 -10.059 0.018 -0.015 -13.276 0.027 -0.022 0.006 0.007 0.018 -10.003 0.002 0.027 -13.190 0.002 0.003 0.003 -0.015 0.002 -10.065 -0.022 0.002 -13.285 total augmentation occupancy for first ion, spin component: 1 3.975 -1.224 -0.224 -0.286 -0.178 0.046 0.057 0.072 -1.224 0.565 0.203 0.328 0.082 -0.026 -0.046 -0.042 -0.224 0.203 1.371 0.120 -0.177 -0.157 -0.003 0.024 -0.286 0.328 0.120 1.648 0.129 -0.004 -0.123 -0.032 -0.178 0.082 -0.177 0.129 1.549 0.025 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------------------------------------------------------------------------------------- Total -24.8692520 -26.7239909 -16.9341020 -5.5096731 -9.0892491 6.2147001 in kB -18.4467369 -19.8224872 -12.5608492 -4.0867932 -6.7419393 4.6097461 external PRESSURE = -16.9433578 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 ----------------------------------------------------------------------------------------------- -.119E+03 -.362E+02 -.456E+02 0.119E+03 0.412E+02 0.573E+02 0.212E+01 -.581E+01 -.124E+02 0.355E-05 -.224E-03 -.203E-03 0.904E+02 0.425E+02 0.307E+02 -.890E+02 -.434E+02 -.491E+02 -.406E+00 0.224E+01 0.215E+02 0.272E-03 -.477E-03 -.182E-03 0.330E+02 0.355E+02 0.606E+01 -.337E+02 -.387E+02 0.107E+01 0.670E+00 0.419E+01 -.996E+01 -.573E-04 0.182E-03 -.269E-03 -.236E+02 -.378E+02 -.378E+02 0.266E+02 0.390E+02 0.350E+02 -.452E+01 -.163E+01 0.441E+01 -.921E-04 0.504E-04 -.106E-03 -.456E+02 -.107E+01 0.566E+02 0.475E+02 0.573E+01 -.547E+02 0.454E+01 -.332E+01 -.688E+01 0.159E-03 -.275E-03 0.264E-04 -.784E+02 0.455E+02 -.210E+01 0.797E+02 -.480E+02 0.278E+01 -.596E+01 0.295E+01 -.553E+01 -.160E-03 -.438E-04 -.104E-03 -.170E+01 0.285E+02 0.678E+02 -.960E-01 -.286E+02 -.676E+02 0.184E+01 0.316E+01 -.393E+01 0.385E-04 -.574E-03 0.876E-04 0.236E+02 -.804E+02 -.885E+02 -.279E+02 0.804E+02 0.815E+02 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-.400E-04 -.169E-04 -.203E+01 0.278E+02 -.621E+00 0.288E+01 -.272E+02 0.111E+01 0.118E+01 0.103E+01 0.353E+00 -.379E-04 -.199E-05 -.716E-04 -.286E+02 0.922E+01 -.260E+02 0.318E+02 -.976E+01 0.300E+02 -.225E+01 0.421E+00 -.281E+01 0.721E-05 -.197E-04 0.988E-05 -.838E+01 -.382E+01 0.119E+02 0.771E+01 0.454E+01 -.115E+02 -.399E-01 0.103E+00 0.903E-01 -.360E-04 0.188E-03 0.272E-04 0.472E+02 0.138E+02 -.186E+00 -.452E+02 -.123E+02 -.140E+01 0.115E+01 0.978E+00 -.118E+01 -.158E-03 -.246E-03 0.293E-03 -.163E+02 0.861E+01 0.182E+02 0.152E+02 -.863E+01 -.176E+02 -.334E+00 -.102E-01 0.228E+00 -.292E-04 -.700E-04 0.763E-04 0.400E+01 -.223E+02 0.231E+02 -.550E+01 0.233E+02 -.269E+02 0.893E+00 -.411E+00 0.250E+01 0.708E-04 -.608E-04 0.132E-03 -.405E+01 0.253E+02 -.491E+02 -.856E+00 -.301E+02 0.595E+02 0.131E+01 0.277E+01 -.431E+01 0.417E-05 -.190E-04 -.359E-04 0.164E+02 -.294E+02 -.230E+02 -.161E+02 0.300E+02 0.236E+02 0.915E+00 -.186E+01 -.111E+01 -.600E-04 -.131E-04 0.948E-05 0.351E+02 -.123E+02 -.143E+02 -.354E+02 0.127E+02 0.135E+02 0.145E+01 -.741E+00 -.731E+00 -.226E-04 0.362E-05 0.448E-04 0.104E+02 0.116E+01 -.427E+02 -.877E+01 -.573E+00 0.483E+02 0.199E+00 -.481E+00 -.347E+01 0.933E-05 0.156E-06 0.437E-04 0.259E+02 0.246E+02 -.925E+01 -.251E+02 -.241E+02 0.868E+01 0.103E+01 0.123E+01 -.277E+00 -.171E-04 -.751E-04 -.539E-06 0.165E+02 0.273E+00 0.266E+02 -.157E+02 -.119E+01 -.246E+02 0.308E+00 -.967E-01 0.595E+00 0.884E-04 -.109E-03 0.235E-03 -.847E+01 0.201E+02 -.131E+02 0.952E+01 -.264E+02 0.187E+02 -.390E+00 0.304E+01 -.252E+01 -.684E-04 -.134E-03 -.109E-03 ----------------------------------------------------------------------------------------------- 0.170E+02 0.864E+01 0.681E+01 0.711E-14 -.426E-13 0.284E-13 -.170E+02 -.864E+01 -.679E+01 0.174E-03 -.263E-02 0.651E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.78853 6.08959 6.79146 1.742881 -0.844884 -0.687141 12.86975 5.10642 6.23721 0.939808 1.294058 3.086760 13.45353 11.96244 5.05529 -0.020032 1.027091 -2.824293 0.77501 9.85851 8.49118 -1.539915 -0.442075 1.644898 1.01980 6.10046 5.91028 6.435403 1.346762 -4.983700 4.08846 4.30370 6.66580 -4.604116 0.451071 -4.854964 14.32242 2.98976 4.45480 0.043772 3.099410 -3.773396 14.17622 6.39637 7.04539 -6.076732 -1.103003 -1.069599 11.82593 4.66015 7.65656 -3.845912 -1.210825 -1.405799 13.23340 6.62030 3.39481 -2.613515 -2.676792 3.739489 14.31512 9.61536 10.36448 1.463444 0.200814 -1.933761 3.85373 7.67390 6.26048 -1.528373 -2.425275 0.604768 1.35221 7.57758 5.81952 -0.509848 0.128057 -0.366753 0.31646 5.38495 7.27223 3.379060 0.251984 -2.498191 1.02388 5.27879 4.21921 -0.378193 0.837263 2.329632 4.72390 4.01898 4.97463 -0.587399 0.665262 2.743242 2.70924 3.10106 6.42107 2.023954 1.614213 0.838517 4.96559 4.13897 7.76032 0.917465 -0.125621 1.170111 0.08754 9.92648 4.01827 -0.710005 0.818195 0.449866 12.39072 5.89854 4.27573 3.179851 2.509322 -2.765123 1.62564 3.06808 3.16028 -1.392758 -0.034689 0.842237 14.42305 6.57073 5.50113 -0.608575 0.606288 -1.272538 14.96624 5.17335 7.85040 -3.592647 -2.034718 6.014506 13.67916 7.73809 7.86606 1.173380 -1.240096 -0.476245 10.40496 5.51314 8.16385 1.162243 -0.285901 -1.554361 11.94897 4.84571 9.03359 1.871302 0.108751 2.151618 10.77695 3.17828 7.83344 1.844019 1.725569 -0.854160 12.86744 0.84933 3.43645 1.175858 -1.015391 2.566353 14.48270 1.99508 5.34308 0.655581 -3.244839 3.138026 ----------------------------------------------------------------------------------- total drift: 0.009665 0.002184 0.016368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -87.8019387258 eV energy without entropy= -87.7229191003 energy(sigma->0) = -87.77559885 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.066 1.758 0.003 2.828 2 1.052 1.863 0.006 2.921 3 1.137 1.561 0.000 2.699 4 0.948 0.449 0.003 1.400 5 0.715 0.912 0.139 1.766 6 0.705 0.785 0.069 1.558 7 0.902 0.610 0.046 1.558 8 0.696 0.842 0.183 1.721 9 0.679 0.905 0.127 1.711 10 1.313 2.567 0.002 3.882 11 0.104 0.000 0.000 0.104 12 0.093 0.000 0.000 0.093 13 0.144 0.001 0.000 0.144 14 0.172 0.004 0.000 0.176 15 0.109 0.000 0.000 0.109 16 0.118 0.000 0.000 0.119 17 0.120 0.000 0.000 0.120 18 0.154 0.001 0.000 0.155 19 0.092 0.000 0.000 0.092 20 0.092 0.001 0.000 0.093 21 0.102 0.000 0.000 0.102 22 0.137 0.001 0.000 0.139 23 0.172 0.002 0.000 0.175 24 0.123 0.001 0.000 0.123 25 0.128 0.000 0.000 0.128 26 0.158 0.001 0.000 0.159 27 0.121 0.000 0.000 0.121 28 0.094 0.000 0.000 0.094 29 0.165 0.001 0.000 0.167 -------------------------------------------------- tot 11.61 12.27 0.58 24.46 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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): 29.800 User time (sec): 28.285 System time (sec): 1.515 Elapsed time (sec): 29.916 Maximum memory used (kb): 1221100. Average memory used (kb): N/A Minor page faults: 177696 Major page faults: 0 Voluntary context switches: 412