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 23:21:43 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 0.077 0.981 0.642- 2 0.961 0.656 0.781- 3 0.476 0.414 0.435- 4 0.086 0.314 0.772- 5 0.253 0.061 0.491- 6 0.434 0.120 0.836- 7 0.191 0.011 0.817- 8 0.796 0.117 0.585- 20 1.25 9 0.028 0.760 0.331- 10 0.144 0.443 0.390- 11 0.091 0.625 0.306- 12 0.508 0.656 0.176- 13 0.342 0.135 0.398- 14 0.843 0.896 0.813- 15 0.114 0.805 0.059- 16 0.275 0.744 0.339- 17 0.299 0.551 0.737- 18 0.673 0.758 0.833- 19 0.997 0.317 0.536- 20 0.830 0.198 0.635- 8 1.25 21 0.668 0.315 0.465- 22 0.783 0.183 0.370- 23 0.030 0.907 0.752- 24 0.819 0.352 0.779- 25 0.886 0.781 0.689- 26 0.496 0.814 0.740- 27 0.458 0.660 0.737- 28 0.852 0.010 0.350- 29 0.556 0.205 0.314- 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) 0.077179150 0.981101370 0.641607220 0.960692090 0.655808040 0.781316290 0.475750950 0.414227960 0.435130030 0.085998280 0.314189760 0.771501210 0.252522260 0.061002840 0.491479080 0.434414560 0.120389800 0.836479370 0.190780860 0.010936120 0.816769170 0.796408270 0.116732230 0.585341230 0.027762780 0.760322100 0.330753150 0.144362510 0.443492300 0.389675920 0.091178330 0.625253680 0.305542000 0.507531820 0.655751510 0.175994300 0.342232480 0.134877980 0.398445010 0.842685530 0.896052080 0.812804400 0.113988130 0.805443030 0.058759730 0.274526040 0.744245200 0.338698500 0.298609340 0.551258110 0.737316340 0.672950820 0.757947160 0.833222980 0.996610130 0.317319520 0.536039070 0.829775530 0.198127010 0.634979530 0.668232780 0.315152600 0.464637330 0.782861950 0.183396910 0.369762050 0.030297260 0.906584620 0.751921600 0.819134720 0.351863290 0.778879300 0.886401110 0.780542280 0.688621030 0.496357280 0.813927540 0.739552800 0.457516650 0.659729590 0.736598340 0.852394890 0.009824340 0.350123470 0.556129640 0.205261810 0.314461590 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) 0.07717915 0.98110137 0.64160722 0.96069209 0.65580804 0.78131629 0.47575095 0.41422796 0.43513003 0.08599828 0.31418976 0.77150121 0.25252226 0.06100284 0.49147908 0.43441456 0.12038980 0.83647937 0.19078086 0.01093612 0.81676917 0.79640827 0.11673223 0.58534123 0.02776278 0.76032210 0.33075315 0.14436251 0.44349230 0.38967592 0.09117833 0.62525368 0.30554200 0.50753182 0.65575151 0.17599430 0.34223248 0.13487798 0.39844501 0.84268553 0.89605208 0.81280440 0.11398813 0.80544303 0.05875973 0.27452604 0.74424520 0.33869850 0.29860934 0.55125811 0.73731634 0.67295082 0.75794716 0.83322298 0.99661013 0.31731952 0.53603907 0.82977553 0.19812701 0.63497953 0.66823278 0.31515260 0.46463733 0.78286195 0.18339691 0.36976205 0.03029726 0.90658462 0.75192160 0.81913472 0.35186329 0.77887930 0.88640111 0.78054228 0.68862103 0.49635728 0.81392754 0.73955280 0.45751665 0.65972959 0.73659834 0.85239489 0.00982434 0.35012347 0.55612964 0.20526181 0.31446159 position of ions in cartesian coordinates (Angst): 1.15768725 11.77321644 7.69928664 14.41038135 7.86969648 9.37579548 7.13626425 4.97073552 5.22156036 1.28997420 3.77027712 9.25801452 3.78783390 0.73203408 5.89774896 6.51621840 1.44467760 10.03775244 2.86171290 0.13123344 9.80123004 11.94612405 1.40078676 7.02409476 0.41644170 9.12386520 3.96903780 2.16543765 5.32190760 4.67611104 1.36767495 7.50304416 3.66650400 7.61297730 7.86901812 2.11193160 5.13348720 1.61853576 4.78134012 12.64028295 10.75262496 9.75365280 1.70982195 9.66531636 0.70511676 4.11789060 8.93094240 4.06438200 4.47914010 6.61509732 8.84779608 10.09426230 9.09536592 9.99867576 14.94915195 3.80783424 6.43246884 12.44663295 2.37752412 7.61975436 10.02349170 3.78183120 5.57564796 11.74292925 2.20076292 4.43714460 0.45445890 10.87901544 9.02305920 12.28702080 4.22235948 9.34655160 13.29601665 9.36650736 8.26345236 7.44535920 9.76713048 8.87463360 6.86274975 7.91675508 8.83918008 12.78592335 0.11789208 4.20148164 8.34194460 2.46314172 3.77353908 -------------------------------------------------------------------------------------------------------- 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 2430 Maximum index for augmentation-charges 4328 (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 : 376 total energy-change (2. order) : 0.2834981E+03 (-0.1424542E+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 = -460.13633749 -Hartree energ DENC = -1265.53661218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52262001 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00812946 eigenvalues EBANDS = -229.02507398 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.49810736 eV energy without entropy = 283.48997790 energy(sigma->0) = 283.49539754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2527767E+03 (-0.2446390E+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 = -460.13633749 -Hartree energ DENC = -1265.53661218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52262001 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01132965 eigenvalues EBANDS = -481.78232083 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.72140140 eV energy without entropy = 30.73273105 energy(sigma->0) = 30.72517795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.7483675E+02 (-0.6357846E+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 = -460.13633749 -Hartree energ DENC = -1265.53661218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52262001 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04929076 eigenvalues EBANDS = -556.67969288 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.11535025 eV energy without entropy = -44.16464100 energy(sigma->0) = -44.13178050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1328620E+02 (-0.9982708E+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 = -460.13633749 -Hartree energ DENC = -1265.53661218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52262001 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17357221 eigenvalues EBANDS = -569.74302982 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40155015 eV energy without entropy = -57.22797794 energy(sigma->0) = -57.34369275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1506124E+01 (-0.1426445E+01) number of electron 63.9999986 magnetization augmentation part 0.7938196 magnetization Broyden mixing: rms(total) = 0.26199E+01 rms(broyden)= 0.26186E+01 rms(prec ) = 0.37297E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1265.53661218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52262001 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15631376 eigenvalues EBANDS = -571.26641230 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90767418 eV energy without entropy = -58.75136042 energy(sigma->0) = -58.85556960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5795694E+02 (-0.6671562E+02) number of electron 64.0000011 magnetization augmentation part -2.1239345 magnetization Broyden mixing: rms(total) = 0.47731E+01 rms(broyden)= 0.47704E+01 rms(prec ) = 0.64814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1411.38854568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.68160624 PAW double counting = 1866.71948824 -1767.47081010 entropy T*S EENTRO = -0.00036046 eigenvalues EBANDS = -490.91564792 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.86461573 eV energy without entropy = -116.86425527 energy(sigma->0) = -116.86449558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.6252602E+02 (-0.6429700E+01) number of electron 63.9999996 magnetization augmentation part -1.0627512 magnetization Broyden mixing: rms(total) = 0.28197E+01 rms(broyden)= 0.28188E+01 rms(prec ) = 0.38529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2436 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1311.35852503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.03730950 PAW double counting = 1724.02990668 -1624.06726210 entropy T*S EENTRO = 0.11356626 eigenvalues EBANDS = -524.60324503 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.33859578 eV energy without entropy = -54.45216204 energy(sigma->0) = -54.37645120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.7312399E+01 (-0.3248996E+01) number of electron 63.9999991 magnetization augmentation part -0.8488418 magnetization Broyden mixing: rms(total) = 0.24653E+01 rms(broyden)= 0.24650E+01 rms(prec ) = 0.33960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2906 0.3597 0.2560 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1306.68288723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.76736070 PAW double counting = 1721.31867209 -1621.31752537 entropy T*S EENTRO = 0.01462665 eigenvalues EBANDS = -521.63609780 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.02619701 eV energy without entropy = -47.04082366 energy(sigma->0) = -47.03107256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3004461E+01 (-0.5180640E+00) number of electron 63.9999998 magnetization augmentation part -1.1174383 magnetization Broyden mixing: rms(total) = 0.23650E+01 rms(broyden)= 0.23648E+01 rms(prec ) = 0.32478E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3675 0.4272 0.4272 0.3077 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1309.40780204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.86773248 PAW double counting = 1702.84231026 -1602.88004005 entropy T*S EENTRO = 0.00773870 eigenvalues EBANDS = -515.96132919 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.02173589 eV energy without entropy = -44.02947459 energy(sigma->0) = -44.02431546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.8117613E+00 (-0.8153676E+01) number of electron 63.9999998 magnetization augmentation part -1.0701918 magnetization Broyden mixing: rms(total) = 0.30517E+01 rms(broyden)= 0.30493E+01 rms(prec ) = 0.41367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3536 0.4283 0.4283 0.3602 0.3602 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1300.44982995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.37897032 PAW double counting = 1636.90551540 -1536.89151247 entropy T*S EENTRO = -0.04916628 eigenvalues EBANDS = -525.23712813 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.83349717 eV energy without entropy = -44.78433089 energy(sigma->0) = -44.81710841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3141205E+01 (-0.2451003E+01) number of electron 64.0000000 magnetization augmentation part -0.8756237 magnetization Broyden mixing: rms(total) = 0.34527E+01 rms(broyden)= 0.34521E+01 rms(prec ) = 0.47832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3688 0.5852 0.5852 0.3301 0.3301 0.2233 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1289.28760919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.82033914 PAW double counting = 1603.63173817 -1503.47337993 entropy T*S EENTRO = 0.04182640 eigenvalues EBANDS = -539.21727071 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.97470217 eV energy without entropy = -48.01652857 energy(sigma->0) = -47.98864430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.4784643E+01 (-0.3364205E+01) number of electron 63.9999983 magnetization augmentation part 0.2419989 magnetization Broyden mixing: rms(total) = 0.21957E+01 rms(broyden)= 0.21943E+01 rms(prec ) = 0.31093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3704 0.9106 0.3356 0.3356 0.3385 0.3385 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1282.69412872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.24541321 PAW double counting = 1643.39584354 -1543.17778940 entropy T*S EENTRO = -0.02182898 eigenvalues EBANDS = -540.44722300 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.19005939 eV energy without entropy = -43.16823042 energy(sigma->0) = -43.18278307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.3068844E+01 (-0.1465578E+01) number of electron 63.9999991 magnetization augmentation part 0.1521478 magnetization Broyden mixing: rms(total) = 0.16744E+01 rms(broyden)= 0.16737E+01 rms(prec ) = 0.23808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3767 1.0904 0.3432 0.3432 0.3463 0.3463 0.2043 0.2043 0.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1290.87599055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.55537539 PAW double counting = 1677.28529206 -1577.12466632 entropy T*S EENTRO = -0.06416826 eigenvalues EBANDS = -529.40671187 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.12121561 eV energy without entropy = -40.05704734 energy(sigma->0) = -40.09982618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6348512E-03 (-0.7149065E+00) number of electron 64.0000006 magnetization augmentation part -1.3640697 magnetization Broyden mixing: rms(total) = 0.26837E+01 rms(broyden)= 0.26817E+01 rms(prec ) = 0.36422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3508 1.1533 0.3484 0.3484 0.3397 0.3397 0.2286 0.1792 0.1100 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1298.84183783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.89554566 PAW double counting = 1699.24029414 -1599.13820002 entropy T*S EENTRO = -0.06585822 eigenvalues EBANDS = -521.72144813 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.12185046 eV energy without entropy = -40.05599224 energy(sigma->0) = -40.09989772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.6125985E+00 (-0.3343123E+00) number of electron 63.9999997 magnetization augmentation part -0.8412021 magnetization Broyden mixing: rms(total) = 0.12671E+01 rms(broyden)= 0.12640E+01 rms(prec ) = 0.17884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3511 1.2487 0.3478 0.3478 0.3861 0.3440 0.3440 0.1545 0.1545 0.1422 0.0411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1297.62709993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.78138272 PAW double counting = 1704.62545941 -1604.49618614 entropy T*S EENTRO = -0.17761482 eigenvalues EBANDS = -522.12484708 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.50925191 eV energy without entropy = -39.33163709 energy(sigma->0) = -39.45004697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6854004E-01 (-0.5913546E+00) number of electron 63.9999999 magnetization augmentation part -0.7647813 magnetization Broyden mixing: rms(total) = 0.14340E+01 rms(broyden)= 0.14317E+01 rms(prec ) = 0.19796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3895 1.3088 0.9094 0.3438 0.3438 0.3093 0.3093 0.3083 0.1449 0.1449 0.1240 0.0383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1297.05594973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.60710392 PAW double counting = 1707.03694205 -1606.90103858 entropy T*S EENTRO = -0.14586780 eigenvalues EBANDS = -522.49155567 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.44071187 eV energy without entropy = -39.29484407 energy(sigma->0) = -39.39208927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.2265747E+00 (-0.2630361E+00) number of electron 63.9999994 magnetization augmentation part -0.2331694 magnetization Broyden mixing: rms(total) = 0.92680E+00 rms(broyden)= 0.92492E+00 rms(prec ) = 0.13032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4038 1.4007 1.1336 0.3432 0.3432 0.3270 0.3270 0.3266 0.1955 0.1395 0.1395 0.1314 0.0379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1293.32392423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.27597752 PAW double counting = 1705.54068018 -1605.35936292 entropy T*S EENTRO = -0.15628982 eigenvalues EBANDS = -525.70087187 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21413721 eV energy without entropy = -39.05784739 energy(sigma->0) = -39.16204060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1439840E+00 (-0.8934548E-01) number of electron 63.9999988 magnetization augmentation part -0.2824036 magnetization Broyden mixing: rms(total) = 0.11113E+01 rms(broyden)= 0.11107E+01 rms(prec ) = 0.15447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4163 1.6705 1.1543 0.3431 0.3431 0.3271 0.3271 0.3650 0.3095 0.1406 0.1406 0.1366 0.1162 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.35517200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.08763687 PAW double counting = 1707.98201100 -1607.78537132 entropy T*S EENTRO = -0.11088824 eigenvalues EBANDS = -526.68599144 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.35812118 eV energy without entropy = -39.24723294 energy(sigma->0) = -39.32115843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.4020161E+00 (-0.1287461E+00) number of electron 63.9999987 magnetization augmentation part -0.3628614 magnetization Broyden mixing: rms(total) = 0.12111E+01 rms(broyden)= 0.12108E+01 rms(prec ) = 0.16593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4059 1.7785 1.0584 0.5168 0.3443 0.3443 0.3236 0.3236 0.2956 0.1392 0.1392 0.1662 0.1287 0.0866 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1291.28470322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97112941 PAW double counting = 1712.12416655 -1611.91584628 entropy T*S EENTRO = -0.12480214 eigenvalues EBANDS = -528.03973551 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.76013725 eV energy without entropy = -39.63533511 energy(sigma->0) = -39.71853654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.3676751E+00 (-0.6610994E-01) number of electron 63.9999990 magnetization augmentation part -0.3022057 magnetization Broyden mixing: rms(total) = 0.11126E+01 rms(broyden)= 0.11124E+01 rms(prec ) = 0.15169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4123 1.7677 1.2381 0.3450 0.3450 0.4167 0.4167 0.3354 0.3354 0.2991 0.1394 0.1394 0.1487 0.1299 0.0892 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.01688477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97461548 PAW double counting = 1708.88979647 -1608.69276046 entropy T*S EENTRO = -0.16617824 eigenvalues EBANDS = -526.89070457 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.39246215 eV energy without entropy = -39.22628391 energy(sigma->0) = -39.33706941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.1733827E+00 (-0.3994004E-01) number of electron 63.9999989 magnetization augmentation part -0.2399302 magnetization Broyden mixing: rms(total) = 0.10749E+01 rms(broyden)= 0.10746E+01 rms(prec ) = 0.15005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4194 1.9116 1.2957 0.5271 0.5271 0.3448 0.3448 0.3263 0.3263 0.2872 0.1384 0.1384 0.1507 0.1507 0.1211 0.0820 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.48306886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98316533 PAW double counting = 1704.74880414 -1604.56999264 entropy T*S EENTRO = -0.11766673 eigenvalues EBANDS = -526.28997462 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21907943 eV energy without entropy = -39.10141270 energy(sigma->0) = -39.17985719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.1281562E+00 (-0.2191004E-01) number of electron 63.9999990 magnetization augmentation part -0.3694559 magnetization Broyden mixing: rms(total) = 0.81317E+00 rms(broyden)= 0.81300E+00 rms(prec ) = 0.11149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4272 2.0297 1.3022 0.5884 0.5884 0.3449 0.3449 0.3315 0.3315 0.3339 0.2387 0.1391 0.1391 0.1832 0.1269 0.1176 0.0852 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.94788849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98355555 PAW double counting = 1705.49947353 -1605.32915534 entropy T*S EENTRO = -0.19794044 eigenvalues EBANDS = -525.60862196 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09092320 eV energy without entropy = -38.89298276 energy(sigma->0) = -39.02494305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2901006E-01 (-0.8788839E-02) number of electron 63.9999992 magnetization augmentation part -0.3948809 magnetization Broyden mixing: rms(total) = 0.86415E+00 rms(broyden)= 0.86402E+00 rms(prec ) = 0.11808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4231 1.9887 1.4383 0.6242 0.6242 0.3447 0.3447 0.3305 0.3305 0.3520 0.2139 0.2139 0.1389 0.1389 0.1617 0.1344 0.1145 0.0839 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.83171054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93218110 PAW double counting = 1705.94328574 -1605.77279574 entropy T*S EENTRO = -0.19923347 eigenvalues EBANDS = -525.70131430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11993326 eV energy without entropy = -38.92069979 energy(sigma->0) = -39.05352210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.7345689E-01 (-0.1566719E-01) number of electron 63.9999992 magnetization augmentation part -0.4243935 magnetization Broyden mixing: rms(total) = 0.45760E+00 rms(broyden)= 0.45729E+00 rms(prec ) = 0.64238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4320 2.0998 1.3989 0.6821 0.6821 0.3447 0.3447 0.4049 0.4049 0.3259 0.3259 0.2291 0.1388 0.1388 0.1785 0.1366 0.1366 0.1136 0.0844 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.91249458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91342197 PAW double counting = 1703.86980756 -1603.70434351 entropy T*S EENTRO = -0.25468237 eigenvalues EBANDS = -525.46783939 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04647636 eV energy without entropy = -38.79179400 energy(sigma->0) = -38.96158224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1993225E-02 (-0.2919383E-02) number of electron 63.9999992 magnetization augmentation part -0.4465344 magnetization Broyden mixing: rms(total) = 0.42444E+00 rms(broyden)= 0.42436E+00 rms(prec ) = 0.58323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4527 2.1135 1.6099 0.7894 0.7894 0.6522 0.3447 0.3447 0.3758 0.3249 0.3249 0.2409 0.1389 0.1389 0.1851 0.1851 0.1296 0.1296 0.1142 0.0843 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.77706923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.87742457 PAW double counting = 1703.48996927 -1603.32231982 entropy T*S EENTRO = -0.26824003 eigenvalues EBANDS = -525.55788829 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04846959 eV energy without entropy = -38.78022956 energy(sigma->0) = -38.95905625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3581840E-01 (-0.5229312E-01) number of electron 63.9999995 magnetization augmentation part -0.6411070 magnetization Broyden mixing: rms(total) = 0.73206E+00 rms(broyden)= 0.73118E+00 rms(prec ) = 0.98999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4393 2.0796 1.6310 0.8217 0.8217 0.5912 0.3447 0.3447 0.3747 0.3266 0.3266 0.2356 0.2356 0.1389 0.1389 0.1863 0.1540 0.0380 0.0843 0.1247 0.1193 0.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.91579364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84442911 PAW double counting = 1700.24131074 -1600.07620872 entropy T*S EENTRO = -0.33512951 eigenvalues EBANDS = -525.35254992 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08428799 eV energy without entropy = -38.74915848 energy(sigma->0) = -38.97257815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.7956830E-03 (-0.1241476E-02) number of electron 63.9999995 magnetization augmentation part -0.6022647 magnetization Broyden mixing: rms(total) = 0.77901E+00 rms(broyden)= 0.77895E+00 rms(prec ) = 0.10596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4261 2.0766 1.6288 0.8262 0.8262 0.5982 0.3447 0.3447 0.3664 0.3265 0.3265 0.1874 0.1874 0.1390 0.1390 0.1975 0.1792 0.1792 0.1320 0.1320 0.1143 0.0843 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.70769995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83920680 PAW double counting = 1699.32199704 -1599.15358534 entropy T*S EENTRO = -0.32396983 eigenvalues EBANDS = -525.57068633 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08508368 eV energy without entropy = -38.76111384 energy(sigma->0) = -38.97709373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.6266092E-01 (-0.1873015E-01) number of electron 63.9999993 magnetization augmentation part -0.5426658 magnetization Broyden mixing: rms(total) = 0.11005E+00 rms(broyden)= 0.10642E+00 rms(prec ) = 0.14917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4839 2.2048 1.8121 1.0055 1.0055 0.7283 0.3446 0.3446 0.4498 0.4498 0.4572 0.3246 0.3246 0.3352 0.2225 0.1389 0.1389 0.1759 0.1759 0.1270 0.1270 0.1137 0.0843 0.0380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.74655462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83703876 PAW double counting = 1700.74061030 -1600.56697647 entropy T*S EENTRO = -0.31081886 eigenvalues EBANDS = -525.48537581 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.02242276 eV energy without entropy = -38.71160390 energy(sigma->0) = -38.91881647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1191840E+00 (-0.2062992E-01) number of electron 63.9999992 magnetization augmentation part -0.5507765 magnetization Broyden mixing: rms(total) = 0.85906E+00 rms(broyden)= 0.85847E+00 rms(prec ) = 0.11746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4957 2.1306 2.1306 1.0699 0.8715 0.8715 0.6330 0.3446 0.3446 0.4035 0.4035 0.3247 0.3247 0.3409 0.3409 0.2436 0.1389 0.1389 0.1757 0.1757 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.78201915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79197991 PAW double counting = 1702.53768530 -1602.35754471 entropy T*S EENTRO = -0.21738573 eigenvalues EBANDS = -525.62397634 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14160677 eV energy without entropy = -38.92422104 energy(sigma->0) = -39.06914486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.9596005E-01 (-0.1499033E-01) number of electron 63.9999994 magnetization augmentation part -0.6400816 magnetization Broyden mixing: rms(total) = 0.31538E+00 rms(broyden)= 0.31501E+00 rms(prec ) = 0.44058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5199 2.3362 2.3362 1.2032 0.9245 0.8012 0.8012 0.3446 0.3446 0.4090 0.4090 0.4463 0.3243 0.3243 0.3513 0.2796 0.2426 0.1389 0.1389 0.1753 0.1753 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.98127851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81593563 PAW double counting = 1700.98491438 -1600.81058323 entropy T*S EENTRO = -0.31728372 eigenvalues EBANDS = -525.24700520 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04564672 eV energy without entropy = -38.72836300 energy(sigma->0) = -38.93988548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1972321E-01 (-0.1422440E-01) number of electron 63.9999993 magnetization augmentation part -0.4679745 magnetization Broyden mixing: rms(total) = 0.42213E+00 rms(broyden)= 0.42196E+00 rms(prec ) = 0.57351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5155 2.3926 2.3926 1.0359 1.0359 0.6502 0.6502 0.3446 0.3446 0.4967 0.4967 0.4332 0.4332 0.3239 0.3239 0.3534 0.3379 0.2393 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.25830074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76260432 PAW double counting = 1700.49087411 -1600.30827641 entropy T*S EENTRO = -0.26859150 eigenvalues EBANDS = -525.99333366 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06536993 eV energy without entropy = -38.79677843 energy(sigma->0) = -38.97583943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.1535308E-01 (-0.8849450E-02) number of electron 63.9999994 magnetization augmentation part -0.5574081 magnetization Broyden mixing: rms(total) = 0.24068E-01 rms(broyden)= 0.20838E-01 rms(prec ) = 0.31664E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5484 2.8595 2.0418 1.2115 1.1212 1.1212 0.7128 0.7128 0.3446 0.3446 0.4171 0.4171 0.4437 0.4437 0.3236 0.3236 0.3041 0.3041 0.2403 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.52002507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76621888 PAW double counting = 1699.76151272 -1599.58514945 entropy T*S EENTRO = -0.31779421 eigenvalues EBANDS = -525.66443365 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05001685 eV energy without entropy = -38.73222264 energy(sigma->0) = -38.94408544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.9498518E-02 (-0.5212267E-03) number of electron 63.9999994 magnetization augmentation part -0.5303879 magnetization Broyden mixing: rms(total) = 0.86746E-01 rms(broyden)= 0.86630E-01 rms(prec ) = 0.12129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5769 3.2792 2.2730 1.3098 1.3098 0.8927 0.8927 0.6548 0.6548 0.3446 0.3446 0.4152 0.4152 0.3910 0.3910 0.3238 0.3238 0.2900 0.2900 0.2382 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.32694480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75057888 PAW double counting = 1699.87686233 -1599.69678040 entropy T*S EENTRO = -0.31778661 eigenvalues EBANDS = -525.85509871 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05951537 eV energy without entropy = -38.74172875 energy(sigma->0) = -38.95358650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4483688E-02 (-0.2270462E-02) number of electron 63.9999993 magnetization augmentation part -0.5088013 magnetization Broyden mixing: rms(total) = 0.23584E+00 rms(broyden)= 0.23571E+00 rms(prec ) = 0.32020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5829 3.7394 2.2118 1.1001 1.1001 1.0681 1.0681 0.6806 0.6806 0.3446 0.3446 0.4188 0.4188 0.4408 0.3238 0.3238 0.3619 0.3619 0.2801 0.2801 0.2383 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.31425012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74527021 PAW double counting = 1700.75115536 -1600.57118234 entropy T*S EENTRO = -0.29661445 eigenvalues EBANDS = -525.88803166 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06399905 eV energy without entropy = -38.76738460 energy(sigma->0) = -38.96512757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) : 0.6105528E-02 (-0.2780062E-02) number of electron 63.9999994 magnetization augmentation part -0.5734044 magnetization Broyden mixing: rms(total) = 0.58564E-01 rms(broyden)= 0.58272E-01 rms(prec ) = 0.81413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6027 3.8140 2.2584 1.5227 1.0372 1.0372 0.8876 0.8876 0.7168 0.7168 0.3446 0.3446 0.4209 0.4209 0.3939 0.3939 0.3237 0.3237 0.3287 0.2751 0.2751 0.2386 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.48206437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75086751 PAW double counting = 1700.93820488 -1600.75985750 entropy T*S EENTRO = -0.32206227 eigenvalues EBANDS = -525.69263570 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05789353 eV energy without entropy = -38.73583125 energy(sigma->0) = -38.95053943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.1884179E-02 (-0.1234766E-03) number of electron 63.9999994 magnetization augmentation part -0.5585099 magnetization Broyden mixing: rms(total) = 0.52705E-01 rms(broyden)= 0.52701E-01 rms(prec ) = 0.72441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 3.9394 2.2483 1.5315 1.1558 1.1558 0.9327 0.9327 0.6906 0.6906 0.3446 0.3446 0.4197 0.4197 0.4631 0.3237 0.3237 0.3704 0.3603 0.3603 0.2806 0.2806 0.2385 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.43283884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74694109 PAW double counting = 1701.40729670 -1601.22804840 entropy T*S EENTRO = -0.31775456 eigenvalues EBANDS = -525.74502764 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05977771 eV energy without entropy = -38.74202314 energy(sigma->0) = -38.95385952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.1533471E-03 (-0.1805380E-03) number of electron 63.9999994 magnetization augmentation part -0.5636211 magnetization Broyden mixing: rms(total) = 0.27002E-01 rms(broyden)= 0.26867E-01 rms(prec ) = 0.36434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6345 4.1508 2.4082 1.7512 1.0534 1.0534 0.9694 0.9694 0.8816 0.6904 0.6904 0.3446 0.3446 0.4207 0.4207 0.4815 0.3871 0.3871 0.3237 0.3237 0.3395 0.2771 0.2771 0.2385 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.42746901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74565739 PAW double counting = 1701.43583185 -1601.25638351 entropy T*S EENTRO = -0.32266241 eigenvalues EBANDS = -525.74455931 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05993105 eV energy without entropy = -38.73726865 energy(sigma->0) = -38.95237692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.7023196E-03 (-0.2888576E-04) number of electron 63.9999994 magnetization augmentation part -0.5598617 magnetization Broyden mixing: rms(total) = 0.50498E-01 rms(broyden)= 0.50472E-01 rms(prec ) = 0.68831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 4.6310 2.7381 1.8989 1.2185 1.2185 1.1120 0.9578 0.9578 0.6919 0.6919 0.3446 0.3446 0.5799 0.4204 0.4204 0.4538 0.3237 0.3237 0.3740 0.3740 0.3403 0.2777 0.2777 0.2385 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.41104524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74542430 PAW double counting = 1701.49287644 -1601.31289991 entropy T*S EENTRO = -0.32330816 eigenvalues EBANDS = -525.76133475 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06063337 eV energy without entropy = -38.73732521 energy(sigma->0) = -38.95286398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) : 0.1995432E-03 (-0.1430168E-04) number of electron 63.9999994 magnetization augmentation part -0.5567605 magnetization Broyden mixing: rms(total) = 0.32842E-01 rms(broyden)= 0.32840E-01 rms(prec ) = 0.44835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7155 4.9894 3.0081 1.9624 1.4952 1.3253 1.3253 0.9448 0.9448 0.7069 0.7069 0.6908 0.3446 0.3446 0.6242 0.4205 0.4205 0.3237 0.3237 0.4193 0.3747 0.3747 0.3441 0.2777 0.2777 0.2385 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.40731927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74541515 PAW double counting = 1701.55702316 -1601.37674465 entropy T*S EENTRO = -0.32188405 eigenvalues EBANDS = -525.76657811 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06043383 eV energy without entropy = -38.73854978 energy(sigma->0) = -38.95313915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) : 0.1382497E-04 (-0.3718310E-04) number of electron 63.9999994 magnetization augmentation part -0.5553610 magnetization Broyden mixing: rms(total) = 0.39093E-02 rms(broyden)= 0.36924E-02 rms(prec ) = 0.51224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 5.1191 3.0820 2.0249 1.3929 1.3929 1.2820 0.9518 0.9518 0.8131 0.7067 0.7067 0.6710 0.3446 0.3446 0.4205 0.4205 0.4739 0.3237 0.3237 0.4143 0.3739 0.3739 0.3426 0.2777 0.2777 0.2385 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.41935681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74605000 PAW double counting = 1701.62056279 -1601.44000366 entropy T*S EENTRO = -0.31992940 eigenvalues EBANDS = -525.75739687 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06042000 eV energy without entropy = -38.74049061 energy(sigma->0) = -38.95377687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1452182E-03 (-0.3495425E-05) number of electron 63.9999994 magnetization augmentation part -0.5568968 magnetization Broyden mixing: rms(total) = 0.89816E-02 rms(broyden)= 0.89675E-02 rms(prec ) = 0.12279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7276 5.2294 3.0812 1.9509 1.6925 1.3432 1.3432 0.9472 0.9472 0.7685 0.7685 0.7085 0.7085 0.6484 0.3446 0.3446 0.4205 0.4205 0.4855 0.3237 0.3237 0.3743 0.3743 0.3897 0.3442 0.2777 0.2777 0.2385 0.1389 0.1389 0.1754 0.1754 0.0380 0.1269 0.1269 0.1137 0.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.42911854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74662903 PAW double counting = 1701.62717398 -1601.44664600 entropy T*S EENTRO = -0.32010666 eigenvalues EBANDS = -525.74815098 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06056522 eV energy without entropy = -38.74045856 energy(sigma->0) = -38.95386300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.4422697E-05 (-0.3672796E-06) number of electron 63.9999994 magnetization augmentation part -0.5568968 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.13633749 -Hartree energ DENC = -1292.42740623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74644093 PAW double counting = 1701.60969332 -1601.42918123 entropy T*S EENTRO = -0.31995672 eigenvalues EBANDS = -525.74981365 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06056964 eV energy without entropy = -38.74061292 energy(sigma->0) = -38.95391740 -------------------------------------------------------------------------------------------------------- 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 -73.8429 2 -74.0324 3 -74.1472 4 -96.2363 5 -95.8690 6 -96.0845 7 -95.5600 8 -94.7945 9 -95.7324 10 -79.0120 11 -39.9031 12 -40.6888 13 -39.8697 14 -40.7866 15 -40.0299 16 -40.3424 17 -40.3536 18 -40.8579 19 -40.3656 20 -42.8931 21 -40.7779 22 -40.9453 23 -40.9412 24 -40.3254 25 -41.0073 26 -40.7554 27 -41.0360 28 -40.6193 29 -41.0154 E-fermi : -4.8672 XC(G=0): -3.1460 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7507 2.00000 2 -16.5862 2.00000 3 -16.3701 2.00000 4 -16.3477 2.00000 5 -12.9938 2.00000 6 -11.7481 2.00000 7 -11.6450 2.00000 8 -11.5809 2.00000 9 -11.5481 2.00000 10 -10.9942 2.00000 11 -7.2846 2.00000 12 -7.1866 2.00000 13 -6.5777 2.00000 14 -6.5194 2.00000 15 -6.4258 2.00000 16 -6.3460 2.00000 17 -5.9797 2.00000 18 -5.6968 2.00000 19 -5.5783 2.00001 20 -5.4094 2.00086 21 -5.3329 2.00481 22 -5.2245 2.02989 23 -5.1568 2.05976 24 -5.0685 2.05160 25 -5.0455 2.01988 26 -5.0029 1.90461 27 -4.9856 1.83296 28 -4.9679 1.74426 29 -4.9326 1.52236 30 -4.9179 1.41468 31 -4.8936 1.22197 32 -4.8875 1.17098 33 -4.8566 0.91120 34 -4.8450 0.81343 35 -4.8290 0.68318 36 -4.8060 0.50834 37 -4.7713 0.28296 38 -4.7489 0.16802 39 -4.6517 -0.06281 40 -4.6176 -0.07075 41 -4.5483 -0.04664 42 -4.4355 -0.00927 43 -4.3278 -0.00092 44 -4.2476 -0.00011 45 -4.1817 -0.00001 46 -4.0747 -0.00000 47 -3.9506 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7506 2.00000 2 -16.5862 2.00000 3 -16.3701 2.00000 4 -16.3477 2.00000 5 -12.9938 2.00000 6 -11.7481 2.00000 7 -11.6450 2.00000 8 -11.5810 2.00000 9 -11.5480 2.00000 10 -10.9942 2.00000 11 -7.2854 2.00000 12 -7.1868 2.00000 13 -6.5785 2.00000 14 -6.5170 2.00000 15 -6.4278 2.00000 16 -6.3438 2.00000 17 -5.9829 2.00000 18 -5.6913 2.00000 19 -5.5842 2.00000 20 -5.3982 2.00113 21 -5.3515 2.00326 22 -5.2017 2.03949 23 -5.1573 2.05955 24 -5.0705 2.05355 25 -5.0432 2.01574 26 -4.9979 1.88526 27 -4.9912 1.85781 28 -4.9520 1.65164 29 -4.9160 1.39966 30 -4.9116 1.36614 31 -4.9009 1.28074 32 -4.8693 1.01811 33 -4.8649 0.98051 34 -4.8564 0.90872 35 -4.8295 0.68721 36 -4.8067 0.51370 37 -4.7703 0.27732 38 -4.7521 0.18257 39 -4.6740 -0.04237 40 -4.6303 -0.07039 41 -4.5679 -0.05565 42 -4.4321 -0.00871 43 -4.3280 -0.00092 44 -4.2448 -0.00010 45 -4.1767 -0.00001 46 -4.0772 -0.00000 47 -3.9618 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7506 2.00000 2 -16.5862 2.00000 3 -16.3701 2.00000 4 -16.3477 2.00000 5 -12.9938 2.00000 6 -11.7479 2.00000 7 -11.6452 2.00000 8 -11.5810 2.00000 9 -11.5481 2.00000 10 -10.9942 2.00000 11 -7.2844 2.00000 12 -7.1867 2.00000 13 -6.5770 2.00000 14 -6.5197 2.00000 15 -6.4258 2.00000 16 -6.3455 2.00000 17 -5.9794 2.00000 18 -5.6979 2.00000 19 -5.5788 2.00001 20 -5.4099 2.00085 21 -5.3335 2.00475 22 -5.2046 2.03820 23 -5.1295 2.06885 24 -5.1004 2.06977 25 -5.0668 2.04988 26 -5.0232 1.96950 27 -4.9801 1.80697 28 -4.9475 1.62285 29 -4.9383 1.56179 30 -4.9300 1.50358 31 -4.9050 1.31386 32 -4.8774 1.08631 33 -4.8513 0.86672 34 -4.8365 0.74357 35 -4.8271 0.66822 36 -4.7868 0.37701 37 -4.7667 0.25742 38 -4.7532 0.18801 39 -4.6497 -0.06395 40 -4.6188 -0.07083 41 -4.5541 -0.04936 42 -4.4372 -0.00958 43 -4.3307 -0.00099 44 -4.2480 -0.00011 45 -4.1826 -0.00001 46 -4.0777 -0.00000 47 -3.9614 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7505 2.00000 2 -16.5862 2.00000 3 -16.3701 2.00000 4 -16.3477 2.00000 5 -12.9937 2.00000 6 -11.7479 2.00000 7 -11.6452 2.00000 8 -11.5810 2.00000 9 -11.5480 2.00000 10 -10.9942 2.00000 11 -7.2852 2.00000 12 -7.1869 2.00000 13 -6.5777 2.00000 14 -6.5173 2.00000 15 -6.4278 2.00000 16 -6.3434 2.00000 17 -5.9827 2.00000 18 -5.6922 2.00000 19 -5.5847 2.00000 20 -5.3970 2.00116 21 -5.3517 2.00325 22 -5.1637 2.05684 23 -5.1546 2.06069 24 -5.1054 2.07056 25 -5.0693 2.05243 26 -5.0196 1.95947 27 -4.9604 1.70207 28 -4.9508 1.64402 29 -4.9189 1.42243 30 -4.9149 1.39125 31 -4.8995 1.26965 32 -4.8763 1.07699 33 -4.8594 0.93404 34 -4.8480 0.83906 35 -4.8239 0.64355 36 -4.8008 0.47152 37 -4.7629 0.23691 38 -4.7524 0.18404 39 -4.6726 -0.04417 40 -4.6310 -0.07028 41 -4.5732 -0.05796 42 -4.4329 -0.00884 43 -4.3310 -0.00099 44 -4.2449 -0.00010 45 -4.1776 -0.00001 46 -4.0813 -0.00000 47 -3.9517 -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 13.920 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000 16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.355 0.002 0.001 -10.202 0.003 0.002 0.001 0.001 0.002 -7.356 0.005 0.003 -10.203 0.008 0.000 0.000 0.001 0.005 -7.338 0.002 0.008 -10.176 0.001 0.001 -10.202 0.003 0.002 -13.504 0.004 0.003 -0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.012 0.000 0.000 0.002 0.008 -10.176 0.003 0.012 -13.463 total augmentation occupancy for first ion, spin component: 1 2.804 -0.461 -0.070 0.242 -0.002 0.012 -0.033 -0.001 -0.461 0.186 0.090 -0.320 0.006 -0.012 0.032 -0.001 -0.070 0.090 1.094 -0.041 0.062 -0.048 0.027 -0.023 0.242 -0.320 -0.041 1.178 0.026 0.027 -0.091 0.009 -0.002 0.006 0.062 0.026 1.286 -0.023 0.009 -0.060 0.012 -0.012 -0.048 0.027 -0.023 0.003 -0.003 0.002 -0.033 0.032 0.027 -0.091 0.009 -0.003 0.009 -0.001 -0.001 -0.001 -0.023 0.009 -0.060 0.002 -0.001 0.004 ------------------------ 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 -230.39769 91.66122 -321.40195 5.87986 -54.93567 6.65171 Hartree 361.30249 655.29978 275.93748 -3.74801 -55.40682 -3.46813 E(xc) -195.13819 -195.33370 -195.11624 -0.09965 -0.33792 -0.04267 Local -764.71739 -1375.60172 -584.61274 -7.66830 108.75963 -8.35969 n-local 165.67468 171.93425 164.20871 3.15862 4.63453 1.41133 augment -33.35018 -34.10962 -32.87649 -0.63095 -0.50909 -0.15721 Kinetic 664.86869 655.63289 661.22697 7.50364 4.44332 4.79711 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.2882936 -25.0476161 -27.1649775 4.3952233 6.6479708 0.8324511 in kB -19.4993092 -18.5790383 -20.1495885 3.2601514 4.9311241 0.6174696 external PRESSURE = -19.4093120 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 ----------------------------------------------------------------------------------------------- 0.151E+02 0.332E+01 0.195E+02 -.145E+02 -.886E+00 -.283E+02 -.573E-01 -.365E+01 0.136E+02 -.333E-02 -.914E-02 0.932E-02 0.174E+02 0.208E+02 -.232E+02 -.155E+02 -.234E+02 0.256E+02 -.296E+01 0.402E+01 -.354E+01 -.109E-01 0.834E-02 0.428E-02 -.174E+02 -.135E+02 0.831E+01 0.168E+02 0.144E+02 -.794E+01 0.118E+01 -.165E+01 -.747E+00 0.175E-01 -.486E-03 0.107E-01 0.608E+00 -.144E+02 -.245E+02 0.611E-01 0.150E+02 0.264E+02 -.125E+01 -.961E+00 -.311E+01 -.153E-02 -.208E-03 0.106E-01 -.266E+02 0.455E+01 0.223E+02 0.228E+02 -.670E+01 -.205E+02 0.513E+01 0.310E+01 -.280E+01 0.178E-01 -.142E-02 0.345E-02 -.235E+02 -.410E+01 -.166E+02 0.250E+02 0.480E+01 0.174E+02 -.230E+01 -.108E+01 -.113E+01 0.689E-02 0.451E-02 -.570E-02 -.298E+02 0.168E+01 -.442E+02 0.302E+02 -.226E+01 0.474E+02 -.172E+01 0.703E+00 -.534E+01 0.350E-02 -.290E-02 0.982E-03 0.373E+02 0.257E+02 0.166E+02 -.394E+02 -.288E+02 -.134E+02 -.166E+01 -.300E+01 -.788E+01 -.130E-01 -.106E-02 0.715E-03 0.208E+02 -.989E+01 0.194E+02 -.234E+02 0.125E+02 -.181E+02 0.458E+01 -.463E+01 -.211E+01 -.122E-01 0.195E-01 -.117E-02 -.723E+01 0.798E+01 0.243E+02 0.780E+01 -.811E+01 -.245E+02 -.824E+00 0.254E+00 0.174E+00 0.276E-01 -.262E-02 0.682E-02 -.256E+01 0.456E+01 0.106E+02 0.219E+01 -.410E+01 -.103E+02 -.826E+00 0.133E+01 0.231E+00 -.462E-02 0.149E-01 -.681E-02 -.316E+01 -.163E+01 0.268E+01 0.311E+01 0.158E+01 -.259E+01 0.268E-02 0.142E-01 -.767E-02 0.102E-02 -.370E-02 0.453E-02 -.136E+02 -.312E+01 0.128E+02 0.129E+02 0.265E+01 -.121E+02 -.944E+00 -.660E+00 0.797E+00 0.767E-02 0.405E-02 0.152E-02 0.979E+01 -.341E+01 -.910E+01 -.990E+01 0.264E+01 0.855E+01 0.744E-02 -.689E-01 -.149E+00 0.458E-03 -.254E-02 -.171E-03 -.192E+01 0.397E+00 -.671E+00 0.179E+01 -.385E+00 0.995E+00 -.362E-01 0.438E-01 0.794E-01 -.965E-03 0.125E-02 -.299E-02 -.868E+01 -.117E+01 0.404E+01 0.838E+01 0.127E+01 -.404E+01 -.867E-01 0.109E+00 0.235E-01 0.581E-02 0.263E-02 0.834E-03 -.420E+01 -.596E+00 -.437E+01 0.449E+01 0.707E+00 0.435E+01 0.303E-01 -.212E-01 0.296E-01 0.489E-02 -.556E-03 -.127E-02 0.357E+01 0.192E+01 -.390E+01 -.337E+01 -.162E+01 0.380E+01 0.993E-02 0.652E-01 -.575E-02 0.856E-03 -.409E-03 -.121E-02 0.736E+01 -.150E+01 0.454E+01 -.678E+01 0.158E+01 -.379E+01 0.768E-01 -.654E-01 0.236E+00 -.835E-02 -.439E-02 0.616E-02 -.201E+01 -.178E+02 -.122E+02 0.738E+01 0.281E+02 0.180E+02 -.185E+01 -.376E+01 -.237E+01 -.384E-02 -.739E-03 0.263E-03 -.770E+00 -.403E+01 0.166E+01 0.856E+00 0.351E+01 -.190E+01 0.819E-01 -.144E+00 0.290E-01 -.138E-01 0.581E-02 -.104E-03 0.352E+01 -.315E+01 0.121E+02 -.338E+01 0.256E+01 -.114E+02 0.683E-01 -.139E+00 0.304E+00 -.425E-02 -.490E-04 0.194E-03 0.125E+02 0.119E+02 -.208E+02 -.116E+02 -.106E+02 0.187E+02 0.466E+00 0.564E+00 -.672E+00 -.234E-02 -.377E-02 0.167E-02 0.728E+01 -.306E+01 -.693E+01 -.699E+01 0.307E+01 0.689E+01 0.480E-01 -.794E-01 -.105E-01 -.255E-02 0.144E-02 0.302E-04 0.150E+02 -.316E+01 0.827E+01 -.143E+02 0.239E+01 -.677E+01 0.166E+00 -.132E+00 0.271E+00 0.192E-02 -.464E-02 0.501E-02 -.412E+01 -.214E+01 -.930E+00 0.374E+01 0.406E+00 0.100E+01 -.120E+00 -.305E+00 0.213E-01 0.821E-03 -.481E-03 -.152E-02 -.313E+01 0.430E+01 -.260E+01 0.325E+01 -.274E+01 0.262E+01 0.574E-01 0.358E+00 0.148E-01 0.215E-02 -.290E-02 -.390E-02 0.400E+01 0.380E+01 0.917E+01 -.434E+01 -.291E+01 -.888E+01 -.339E-01 0.132E+00 0.882E-01 -.269E-02 -.213E-03 -.223E-03 -.274E+01 0.532E+01 0.773E+01 0.261E+01 -.464E+01 -.724E+01 -.273E-01 0.543E-01 0.448E-01 -.452E-02 0.103E-01 0.653E-02 ----------------------------------------------------------------------------------------------- 0.278E+01 0.957E+01 0.138E+02 -.195E-13 -.622E-14 0.977E-14 -.279E+01 -.959E+01 -.139E+02 0.100E-01 0.305E-01 0.485E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.15769 11.77322 7.69929 0.520854 -1.225031 4.759763 14.41038 7.86970 9.37580 -1.062960 1.493395 -1.108027 7.13626 4.97074 5.22156 0.583444 -0.715290 -0.363438 1.28997 3.77028 9.25801 -0.585993 -0.357476 -1.218672 3.78783 0.73203 5.89775 1.382952 0.947409 -1.010852 6.51622 1.44468 10.03775 -0.773777 -0.373478 -0.340142 2.86171 0.13123 9.80123 -1.267078 0.120282 -2.167200 11.94612 1.40079 7.02409 -3.728720 -6.177009 -4.704871 0.41644 9.12387 3.96904 1.907300 -2.020020 -0.853928 2.16544 5.32191 4.67611 -0.228966 0.119701 0.064290 1.36767 7.50304 3.66650 -1.201198 1.810271 0.510995 7.61298 7.86902 2.11193 -0.053992 -0.041600 0.085741 5.13349 1.61854 4.78134 -1.624136 -1.125281 1.466210 12.64028 10.75262 9.75365 -0.101269 -0.843219 -0.693674 1.70982 9.66532 0.70512 -0.161728 0.056306 0.400826 4.11789 8.93094 4.06438 -0.381914 0.210567 0.015639 4.47914 6.61510 8.84780 0.323090 0.088540 0.011277 10.09426 9.09537 9.99868 0.207124 0.370342 -0.108902 14.94915 3.80783 6.43247 0.651088 0.006307 0.994472 12.44663 2.37752 7.61975 3.503921 6.498381 3.461196 10.02349 3.78183 5.57565 0.153774 -0.657504 -0.210200 11.74293 2.20076 4.43714 0.203721 -0.721183 0.994282 0.45446 10.87902 9.02306 1.381537 1.873814 -2.757293 12.28702 4.22236 9.34655 0.333988 -0.073510 -0.048120 13.29602 9.36651 8.26345 0.875514 -0.904355 1.779034 7.44536 9.76713 8.87463 -0.492568 -2.036124 0.094699 6.86275 7.91676 8.83918 0.184372 1.911997 0.034987 12.78592 0.11789 4.20148 -0.381256 1.016267 0.376980 8.34194 2.46314 3.77354 -0.167125 0.747500 0.534925 ----------------------------------------------------------------------------------- total drift: -0.001067 0.008243 -0.012947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0605696446 eV energy without entropy= -38.7406129219 energy(sigma->0) = -38.95391740 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.123 1.595 0.001 2.719 2 1.137 1.565 0.000 2.703 3 1.142 1.553 0.000 2.694 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.403 6 0.948 0.468 0.000 1.417 7 0.938 0.446 0.004 1.388 8 0.922 0.658 0.059 1.639 9 0.938 0.461 0.009 1.408 10 1.324 2.530 0.000 3.854 11 0.112 0.000 0.000 0.112 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.100 0.000 0.000 0.100 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.189 0.001 0.000 0.190 21 0.093 0.000 0.000 0.093 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.094 0.000 0.000 0.094 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.15 0.08 22.54 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): 39.574 User time (sec): 37.733 System time (sec): 1.842 Elapsed time (sec): 39.700 Maximum memory used (kb): 1236596. Average memory used (kb): N/A Minor page faults: 213169 Major page faults: 0 Voluntary context switches: 506