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 23:33:15 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 0.078 0.981 0.642- 2 0.960 0.656 0.782- 3 0.474 0.416 0.435- 4 0.087 0.313 0.771- 5 0.253 0.061 0.491- 6 0.435 0.120 0.836- 7 0.190 0.012 0.817- 8 0.796 0.117 0.585- 20 1.25 9 0.027 0.761 0.331- 10 0.147 0.440 0.390- 11 0.092 0.625 0.305- 12 0.508 0.655 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 0.998 0.317 0.536- 20 0.829 0.198 0.635- 8 1.25 21 0.667 0.315 0.465- 22 0.783 0.184 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 0.457 0.660 0.737- 28 0.852 0.011 0.350- 29 0.555 0.207 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) 0.077501660 0.980966430 0.641576740 0.960371630 0.656028190 0.781519610 0.474466440 0.415805750 0.435126070 0.087122630 0.313480570 0.770652240 0.252763840 0.060844210 0.491480270 0.434656900 0.120175980 0.836399740 0.189860500 0.011572690 0.816927890 0.796159240 0.116854340 0.585342400 0.027407780 0.760505280 0.330840340 0.146809140 0.440134350 0.389943670 0.092009280 0.625001860 0.304837470 0.508030500 0.655461950 0.176368550 0.342449600 0.134731660 0.398468230 0.843023980 0.895921150 0.812746030 0.114263440 0.805335530 0.058841960 0.274825440 0.744125420 0.338720070 0.298864120 0.551171240 0.737258470 0.673142290 0.757825480 0.833169560 0.997755430 0.316612080 0.536256480 0.829483640 0.198489710 0.634902430 0.667213510 0.315430510 0.464868700 0.782624690 0.183504380 0.369787190 0.030000130 0.906735940 0.751896640 0.818873370 0.351950270 0.778844950 0.886058380 0.780738010 0.688618390 0.496154090 0.814098950 0.739558260 0.457302070 0.659903990 0.736575090 0.851539760 0.010703970 0.350392440 0.554551610 0.206654210 0.314492180 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) 0.07750166 0.98096643 0.64157674 0.96037163 0.65602819 0.78151961 0.47446644 0.41580575 0.43512607 0.08712263 0.31348057 0.77065224 0.25276384 0.06084421 0.49148027 0.43465690 0.12017598 0.83639974 0.18986050 0.01157269 0.81692789 0.79615924 0.11685434 0.58534240 0.02740778 0.76050528 0.33084034 0.14680914 0.44013435 0.38994367 0.09200928 0.62500186 0.30483747 0.50803050 0.65546195 0.17636855 0.34244960 0.13473166 0.39846823 0.84302398 0.89592115 0.81274603 0.11426344 0.80533553 0.05884196 0.27482544 0.74412542 0.33872007 0.29886412 0.55117124 0.73725847 0.67314229 0.75782548 0.83316956 0.99775543 0.31661208 0.53625648 0.82948364 0.19848971 0.63490243 0.66721351 0.31543051 0.46486870 0.78262469 0.18350438 0.36978719 0.03000013 0.90673594 0.75189664 0.81887337 0.35195027 0.77884495 0.88605838 0.78073801 0.68861839 0.49615409 0.81409895 0.73955826 0.45730207 0.65990399 0.73657509 0.85153976 0.01070397 0.35039244 0.55455161 0.20665421 0.31449218 position of ions in cartesian coordinates (Angst): 1.16252490 11.77159716 7.69892088 14.40557445 7.87233828 9.37823532 7.11699660 4.98966900 5.22151284 1.30683945 3.76176684 9.24782688 3.79145760 0.73013052 5.89776324 6.51985350 1.44211176 10.03679688 2.84790750 0.13887228 9.80313468 11.94238860 1.40225208 7.02410880 0.41111670 9.12606336 3.97008408 2.20213710 5.28161220 4.67932404 1.38013920 7.50002232 3.65804964 7.62045750 7.86554340 2.11642260 5.13674400 1.61677992 4.78161876 12.64535970 10.75105380 9.75295236 1.71395160 9.66402636 0.70610352 4.12238160 8.92950504 4.06464084 4.48296180 6.61405488 8.84710164 10.09713435 9.09390576 9.99803472 14.96633145 3.79934496 6.43507776 12.44225460 2.38187652 7.61882916 10.00820265 3.78516612 5.57842440 11.73937035 2.20205256 4.43744628 0.45000195 10.88083128 9.02275968 12.28310055 4.22340324 9.34613940 13.29087570 9.36885612 8.26342068 7.44231135 9.76918740 8.87469912 6.85953105 7.91884788 8.83890108 12.77309640 0.12844764 4.20470928 8.31827415 2.47985052 3.77390616 -------------------------------------------------------------------------------------------------------- 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2425 Maximum index for augmentation-charges 4330 (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 : 384 total energy-change (2. order) : 0.2782668E+03 (-0.1430604E+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 = -460.28908106 -Hartree energ DENC = -1265.48259666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51460207 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01153949 eigenvalues EBANDS = -234.13001578 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 278.26675062 eV energy without entropy = 278.27829011 energy(sigma->0) = 278.27059711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2491004E+03 (-0.2413815E+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 = -460.28908106 -Hartree energ DENC = -1265.48259666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51460207 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00781084 eigenvalues EBANDS = -483.23418430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 29.16631075 eV energy without entropy = 29.17412158 energy(sigma->0) = 29.16891436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.7335685E+02 (-0.6181289E+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 = -460.28908106 -Hartree energ DENC = -1265.48259666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51460207 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04693147 eigenvalues EBANDS = -556.64577313 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.19053577 eV energy without entropy = -44.23746724 energy(sigma->0) = -44.20617959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1322761E+02 (-0.9914632E+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 = -460.28908106 -Hartree energ DENC = -1265.48259666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51460207 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17392296 eigenvalues EBANDS = -569.65253255 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.41814962 eV energy without entropy = -57.24422666 energy(sigma->0) = -57.36017530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1494069E+01 (-0.1403390E+01) number of electron 64.0000075 magnetization augmentation part 0.7942172 magnetization Broyden mixing: rms(total) = 0.26219E+01 rms(broyden)= 0.26206E+01 rms(prec ) = 0.37333E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1265.48259666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51460207 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15370319 eigenvalues EBANDS = -571.16682155 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91221884 eV energy without entropy = -58.75851566 energy(sigma->0) = -58.86098445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5826934E+02 (-0.6743471E+02) number of electron 63.9999981 magnetization augmentation part -2.1268091 magnetization Broyden mixing: rms(total) = 0.47797E+01 rms(broyden)= 0.47770E+01 rms(prec ) = 0.64961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1411.36138141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.67776012 PAW double counting = 1866.48695710 -1767.23832194 entropy T*S EENTRO = 0.01151450 eigenvalues EBANDS = -491.11499827 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -117.18155952 eV energy without entropy = -117.19307402 energy(sigma->0) = -117.18539769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6308558E+02 (-0.6030646E+01) number of electron 64.0000044 magnetization augmentation part -1.0643951 magnetization Broyden mixing: rms(total) = 0.27860E+01 rms(broyden)= 0.27850E+01 rms(prec ) = 0.38051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2469 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1311.35115383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.03228620 PAW double counting = 1723.78325931 -1623.82159934 entropy T*S EENTRO = 0.06169475 eigenvalues EBANDS = -524.15737475 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.09597728 eV energy without entropy = -54.15767203 energy(sigma->0) = -54.11654220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.7465574E+01 (-0.3256505E+01) number of electron 64.0000046 magnetization augmentation part -0.8643422 magnetization Broyden mixing: rms(total) = 0.24591E+01 rms(broyden)= 0.24587E+01 rms(prec ) = 0.33885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3075 0.3671 0.2777 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1306.49122509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.74532081 PAW double counting = 1722.05517884 -1622.05323265 entropy T*S EENTRO = 0.04155074 eigenvalues EBANDS = -521.28490612 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.63040311 eV energy without entropy = -46.67195384 energy(sigma->0) = -46.64425335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.3009298E+01 (-0.6022843E+00) number of electron 64.0000022 magnetization augmentation part -1.3108240 magnetization Broyden mixing: rms(total) = 0.23195E+01 rms(broyden)= 0.23191E+01 rms(prec ) = 0.31544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3551 0.3803 0.3803 0.3298 0.3298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1308.91344189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.84717833 PAW double counting = 1699.83930491 -1599.87433380 entropy T*S EENTRO = -0.12954176 eigenvalues EBANDS = -515.74718092 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.62110476 eV energy without entropy = -43.49156300 energy(sigma->0) = -43.57792417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2923385E+01 (-0.3039290E+01) number of electron 64.0000061 magnetization augmentation part -0.3573178 magnetization Broyden mixing: rms(total) = 0.18813E+01 rms(broyden)= 0.18795E+01 rms(prec ) = 0.26838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3329 0.4272 0.4272 0.3436 0.3436 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1294.88374014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.10331574 PAW double counting = 1652.42731383 -1552.31454490 entropy T*S EENTRO = -0.07308297 eigenvalues EBANDS = -526.31389152 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.69771959 eV energy without entropy = -40.62463662 energy(sigma->0) = -40.67335860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4318172E+01 (-0.3276122E+01) number of electron 64.0000004 magnetization augmentation part -0.7421094 magnetization Broyden mixing: rms(total) = 0.31925E+01 rms(broyden)= 0.31904E+01 rms(prec ) = 0.43674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3749 0.7857 0.3267 0.3267 0.3498 0.3498 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1288.36268102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.62113656 PAW double counting = 1612.69101200 -1512.53546622 entropy T*S EENTRO = -0.03496384 eigenvalues EBANDS = -536.75183986 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -45.01589201 eV energy without entropy = -44.98092817 energy(sigma->0) = -45.00423739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.2211576E+01 (-0.1523303E+01) number of electron 64.0000068 magnetization augmentation part 0.2396796 magnetization Broyden mixing: rms(total) = 0.20747E+01 rms(broyden)= 0.20732E+01 rms(prec ) = 0.29226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3529 0.8858 0.3273 0.3273 0.3341 0.3341 0.1486 0.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1287.33060239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.39998320 PAW double counting = 1655.27248054 -1555.07416834 entropy T*S EENTRO = 0.03984472 eigenvalues EBANDS = -535.46876384 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.80431573 eV energy without entropy = -42.84416045 energy(sigma->0) = -42.81759731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2700046E+01 (-0.3287276E+00) number of electron 64.0000023 magnetization augmentation part -0.5088002 magnetization Broyden mixing: rms(total) = 0.15383E+01 rms(broyden)= 0.15370E+01 rms(prec ) = 0.20955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3630 1.0446 0.3326 0.3326 0.3498 0.3498 0.1993 0.1993 0.0956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.86114762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.62811589 PAW double counting = 1673.13838530 -1572.99649555 entropy T*S EENTRO = -0.19722645 eigenvalues EBANDS = -527.17281139 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.10426945 eV energy without entropy = -39.90704300 energy(sigma->0) = -40.03852730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2000907E+00 (-0.3320543E+00) number of electron 64.0000004 magnetization augmentation part -1.1542273 magnetization Broyden mixing: rms(total) = 0.23676E+01 rms(broyden)= 0.23669E+01 rms(prec ) = 0.33000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3330 0.9309 0.3309 0.3309 0.3334 0.3334 0.2508 0.2508 0.1179 0.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1296.64324177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.74477913 PAW double counting = 1688.71094213 -1588.57666681 entropy T*S EENTRO = -0.11229696 eigenvalues EBANDS = -523.38460488 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.90417878 eV energy without entropy = -39.79188182 energy(sigma->0) = -39.86674646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1234559E+00 (-0.5952401E+00) number of electron 64.0000030 magnetization augmentation part -0.2789338 magnetization Broyden mixing: rms(total) = 0.17569E+01 rms(broyden)= 0.17555E+01 rms(prec ) = 0.24586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3665 1.2046 0.3578 0.3578 0.3455 0.3455 0.3063 0.3063 0.2075 0.1167 0.1167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.58688274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.44646804 PAW double counting = 1677.88704864 -1577.72943049 entropy T*S EENTRO = -0.14100914 eigenvalues EBANDS = -527.26073937 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.02763468 eV energy without entropy = -39.88662554 energy(sigma->0) = -39.98063164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.6118147E+00 (-0.4293855E+00) number of electron 64.0000030 magnetization augmentation part -0.6644444 magnetization Broyden mixing: rms(total) = 0.14927E+01 rms(broyden)= 0.14905E+01 rms(prec ) = 0.21112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3665 1.3521 0.4788 0.3554 0.3554 0.3215 0.3215 0.2609 0.2609 0.1109 0.1109 0.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1294.73302245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.39309188 PAW double counting = 1695.63721875 -1595.46279971 entropy T*S EENTRO = -0.17334934 eigenvalues EBANDS = -524.43386951 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.41582000 eV energy without entropy = -39.24247066 energy(sigma->0) = -39.35803688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2092815E-02 (-0.4562649E+00) number of electron 64.0000053 magnetization augmentation part -0.5766959 magnetization Broyden mixing: rms(total) = 0.14203E+01 rms(broyden)= 0.14181E+01 rms(prec ) = 0.19587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3925 1.6829 0.6115 0.3471 0.3471 0.3320 0.3320 0.2976 0.2976 0.1886 0.0970 0.0970 0.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1294.90582140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.37826599 PAW double counting = 1707.42284448 -1607.23788364 entropy T*S EENTRO = -0.07159261 eigenvalues EBANDS = -524.35645038 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.41372718 eV energy without entropy = -39.34213457 energy(sigma->0) = -39.38986298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5431586E+00 (-0.1356610E+00) number of electron 64.0000052 magnetization augmentation part -0.7361042 magnetization Broyden mixing: rms(total) = 0.19104E+01 rms(broyden)= 0.19101E+01 rms(prec ) = 0.26379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3978 1.8416 0.7327 0.3492 0.3492 0.3185 0.3119 0.3119 0.2566 0.2566 0.1533 0.1081 0.1081 0.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1296.06538427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.31571647 PAW double counting = 1718.50843783 -1618.33179324 entropy T*S EENTRO = 0.02537776 eigenvalues EBANDS = -523.76615073 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.95688580 eV energy without entropy = -39.98226356 energy(sigma->0) = -39.96534506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.1377119E+00 (-0.7318884E-01) number of electron 64.0000054 magnetization augmentation part -0.6705805 magnetization Broyden mixing: rms(total) = 0.17809E+01 rms(broyden)= 0.17808E+01 rms(prec ) = 0.24595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4061 1.8604 0.6486 0.6486 0.3579 0.3579 0.3101 0.3101 0.2904 0.2904 0.1649 0.1649 0.1037 0.1037 0.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1294.33123638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.20570989 PAW double counting = 1719.62036403 -1619.42900650 entropy T*S EENTRO = -0.03463640 eigenvalues EBANDS = -525.20727892 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.81917390 eV energy without entropy = -39.78453750 energy(sigma->0) = -39.80762843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.7057542E+00 (-0.5586489E-01) number of electron 64.0000050 magnetization augmentation part -0.5569665 magnetization Broyden mixing: rms(total) = 0.11085E+01 rms(broyden)= 0.11081E+01 rms(prec ) = 0.15169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4309 1.9804 0.8229 0.8229 0.3603 0.3603 0.3123 0.3123 0.3045 0.3045 0.2889 0.1558 0.1558 0.1039 0.1039 0.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1294.41172597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.16331701 PAW double counting = 1711.82690804 -1611.64690615 entropy T*S EENTRO = -0.16931721 eigenvalues EBANDS = -524.23260576 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11341966 eV energy without entropy = -38.94410246 energy(sigma->0) = -39.05698059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.1762866E+00 (-0.1981737E+00) number of electron 64.0000021 magnetization augmentation part -0.6918930 magnetization Broyden mixing: rms(total) = 0.16176E+01 rms(broyden)= 0.16147E+01 rms(prec ) = 0.21909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4197 2.0367 1.1457 0.3597 0.3597 0.4407 0.4407 0.3213 0.3213 0.2942 0.2942 0.1528 0.1528 0.1030 0.1030 0.1148 0.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1293.69810555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.03367198 PAW double counting = 1700.64289542 -1600.47204958 entropy T*S EENTRO = -0.22629666 eigenvalues EBANDS = -524.92673220 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.28970623 eV energy without entropy = -39.06340956 energy(sigma->0) = -39.21427400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.1631806E+00 (-0.1964250E-01) number of electron 64.0000036 magnetization augmentation part -0.4058129 magnetization Broyden mixing: rms(total) = 0.96818E+00 rms(broyden)= 0.96792E+00 rms(prec ) = 0.13426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4057 2.0083 1.2157 0.5205 0.3592 0.3592 0.3190 0.3190 0.3085 0.2786 0.2786 0.1754 0.1754 0.1487 0.1487 0.1038 0.1038 0.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.54293379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96695889 PAW double counting = 1699.32209368 -1599.14067234 entropy T*S EENTRO = -0.23312321 eigenvalues EBANDS = -525.85575926 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12652565 eV energy without entropy = -38.89340244 energy(sigma->0) = -39.04881791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5524221E-01 (-0.9538296E-02) number of electron 64.0000036 magnetization augmentation part -0.4380267 magnetization Broyden mixing: rms(total) = 0.75000E+00 rms(broyden)= 0.74991E+00 rms(prec ) = 0.10418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4396 1.9867 1.4273 0.6392 0.4980 0.4980 0.3607 0.3607 0.3199 0.3199 0.2949 0.2949 0.1644 0.1644 0.1513 0.1513 0.1037 0.1037 0.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.84411731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.95384763 PAW double counting = 1699.88151008 -1599.70845161 entropy T*S EENTRO = -0.25915585 eigenvalues EBANDS = -525.45182675 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07128343 eV energy without entropy = -38.81212758 energy(sigma->0) = -38.98489815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1010320E-01 (-0.2887430E-01) number of electron 64.0000043 magnetization augmentation part -0.4434912 magnetization Broyden mixing: rms(total) = 0.63001E+00 rms(broyden)= 0.62924E+00 rms(prec ) = 0.89806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4491 2.0155 1.4557 0.8667 0.5886 0.5886 0.3607 0.3607 0.2978 0.2978 0.3195 0.3195 0.2059 0.1632 0.1632 0.1417 0.1038 0.1038 0.0744 0.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.79911404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90477201 PAW double counting = 1699.74190217 -1599.56865785 entropy T*S EENTRO = -0.25194409 eigenvalues EBANDS = -525.44504881 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06118023 eV energy without entropy = -38.80923615 energy(sigma->0) = -38.97719887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) : 0.4339936E-02 (-0.1720264E-01) number of electron 64.0000031 magnetization augmentation part -0.6402313 magnetization Broyden mixing: rms(total) = 0.57562E+00 rms(broyden)= 0.57535E+00 rms(prec ) = 0.79067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4477 1.9354 1.7933 0.7503 0.6024 0.6024 0.3608 0.3608 0.3234 0.3234 0.2947 0.2947 0.2171 0.2171 0.1704 0.1704 0.1400 0.1038 0.1038 0.0744 0.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1293.37092136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90575238 PAW double counting = 1699.19003319 -1599.02166099 entropy T*S EENTRO = -0.32652141 eigenvalues EBANDS = -524.79043248 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05684030 eV energy without entropy = -38.73031888 energy(sigma->0) = -38.94799983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1828394E-01 (-0.4972466E-02) number of electron 64.0000032 magnetization augmentation part -0.5826770 magnetization Broyden mixing: rms(total) = 0.66273E+00 rms(broyden)= 0.66268E+00 rms(prec ) = 0.91175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4543 1.9837 1.9837 0.6688 0.6688 0.5678 0.3607 0.3607 0.3720 0.3720 0.2843 0.2843 0.3184 0.3184 0.1651 0.1651 0.1400 0.1400 0.1038 0.1038 0.0744 0.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.95448957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.87007054 PAW double counting = 1697.19628068 -1597.02559257 entropy T*S EENTRO = -0.32129631 eigenvalues EBANDS = -525.19700739 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07512424 eV energy without entropy = -38.75382793 energy(sigma->0) = -38.96802547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.9559829E-02 (-0.6164340E-01) number of electron 64.0000046 magnetization augmentation part -0.4860351 magnetization Broyden mixing: rms(total) = 0.59211E+00 rms(broyden)= 0.59069E+00 rms(prec ) = 0.80683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4426 1.9614 1.9614 0.6834 0.6352 0.6352 0.3607 0.3607 0.3782 0.3782 0.2844 0.2844 0.3121 0.3121 0.2007 0.1695 0.1695 0.1412 0.0744 0.1038 0.1038 0.1227 0.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.73953924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83867341 PAW double counting = 1699.47563030 -1599.30234271 entropy T*S EENTRO = -0.24953618 eigenvalues EBANDS = -525.44536037 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06556441 eV energy without entropy = -38.81602823 energy(sigma->0) = -38.98238568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1543156E-01 (-0.3000645E-02) number of electron 64.0000042 magnetization augmentation part -0.5255382 magnetization Broyden mixing: rms(total) = 0.36421E+00 rms(broyden)= 0.36419E+00 rms(prec ) = 0.49800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4815 2.2555 1.8783 0.8504 0.8504 0.7011 0.5243 0.5243 0.3607 0.3607 0.3523 0.3523 0.2863 0.2863 0.2506 0.2506 0.1690 0.1690 0.0744 0.1038 0.1038 0.1339 0.1339 0.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.78455513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82958058 PAW double counting = 1699.18939654 -1599.01552598 entropy T*S EENTRO = -0.28121597 eigenvalues EBANDS = -525.34472324 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05013285 eV energy without entropy = -38.76891687 energy(sigma->0) = -38.95639419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3254252E-01 (-0.3037343E-01) number of electron 64.0000033 magnetization augmentation part -0.5646655 magnetization Broyden mixing: rms(total) = 0.61883E+00 rms(broyden)= 0.61792E+00 rms(prec ) = 0.84948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4844 2.4405 1.9254 0.7856 0.7856 0.6672 0.6165 0.6165 0.3607 0.3607 0.3416 0.3416 0.2852 0.2852 0.2856 0.2856 0.2512 0.1679 0.1679 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.41413127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77841704 PAW double counting = 1696.37672663 -1596.20040134 entropy T*S EENTRO = -0.32257138 eigenvalues EBANDS = -525.65762542 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08267536 eV energy without entropy = -38.76010399 energy(sigma->0) = -38.97515157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.2786931E-01 (-0.2758028E-01) number of electron 64.0000039 magnetization augmentation part -0.6076369 magnetization Broyden mixing: rms(total) = 0.31709E+00 rms(broyden)= 0.31601E+00 rms(prec ) = 0.43595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5042 2.5128 2.0306 1.0007 1.0007 0.6407 0.6407 0.3607 0.3607 0.4688 0.4688 0.3590 0.3590 0.2848 0.2848 0.2932 0.2932 0.2546 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.78491022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78722108 PAW double counting = 1699.53045974 -1599.35493494 entropy T*S EENTRO = -0.30372372 eigenvalues EBANDS = -525.28582837 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05480605 eV energy without entropy = -38.75108233 energy(sigma->0) = -38.95356481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.7497512E-03 (-0.4904846E-02) number of electron 64.0000042 magnetization augmentation part -0.4913806 magnetization Broyden mixing: rms(total) = 0.21656E+00 rms(broyden)= 0.21636E+00 rms(prec ) = 0.29524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5146 2.5468 2.1144 0.9915 0.8852 0.8852 0.7067 0.5358 0.5358 0.3607 0.3607 0.3627 0.3627 0.2846 0.2846 0.3363 0.3363 0.2502 0.2502 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.19603907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74147247 PAW double counting = 1698.38988328 -1598.20704266 entropy T*S EENTRO = -0.29604457 eigenvalues EBANDS = -525.84319614 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05405630 eV energy without entropy = -38.75801173 energy(sigma->0) = -38.95537478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.9749804E-03 (-0.1026593E-02) number of electron 64.0000040 magnetization augmentation part -0.5260274 magnetization Broyden mixing: rms(total) = 0.92706E-01 rms(broyden)= 0.92638E-01 rms(prec ) = 0.12678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5352 2.8348 2.2667 0.9391 0.9391 0.8766 0.8766 0.5665 0.5665 0.3607 0.3607 0.3670 0.3670 0.3800 0.3461 0.3461 0.2846 0.2846 0.2484 0.2484 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.26321615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73918299 PAW double counting = 1698.60800874 -1598.42572320 entropy T*S EENTRO = -0.31083131 eigenvalues EBANDS = -525.75741277 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05308132 eV energy without entropy = -38.74225002 energy(sigma->0) = -38.94947089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 502 total energy-change (2. order) :-0.3901341E-02 (-0.4304651E-03) number of electron 64.0000040 magnetization augmentation part -0.5581989 magnetization Broyden mixing: rms(total) = 0.14623E+00 rms(broyden)= 0.14617E+00 rms(prec ) = 0.20088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5699 3.5979 2.2014 1.4585 0.9184 0.9184 0.6750 0.5975 0.5975 0.3607 0.3607 0.4162 0.4162 0.3707 0.3707 0.2846 0.2846 0.3213 0.3213 0.2470 0.2470 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.38737578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73877933 PAW double counting = 1699.52353100 -1599.34326368 entropy T*S EENTRO = -0.31061099 eigenvalues EBANDS = -525.63495290 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05698266 eV energy without entropy = -38.74637167 energy(sigma->0) = -38.95344566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) : 0.2162106E-02 (-0.9369822E-03) number of electron 64.0000038 magnetization augmentation part -0.5700525 magnetization Broyden mixing: rms(total) = 0.51466E-01 rms(broyden)= 0.51164E-01 rms(prec ) = 0.69912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5853 3.7658 2.3001 1.3744 1.0282 1.0282 0.6648 0.6648 0.5795 0.5795 0.3607 0.3607 0.4517 0.3681 0.3681 0.2846 0.2846 0.3500 0.3500 0.3181 0.2503 0.2503 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.33708213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73415991 PAW double counting = 1699.27687559 -1599.09587721 entropy T*S EENTRO = -0.32574547 eigenvalues EBANDS = -525.66406162 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05482056 eV energy without entropy = -38.72907509 energy(sigma->0) = -38.94623873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.2125358E-02 (-0.3782342E-03) number of electron 64.0000039 magnetization augmentation part -0.5551400 magnetization Broyden mixing: rms(total) = 0.52534E-01 rms(broyden)= 0.52490E-01 rms(prec ) = 0.71861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6165 4.0231 2.2472 1.8948 1.0926 1.0926 0.7679 0.7679 0.6187 0.5584 0.5584 0.3607 0.3607 0.3689 0.3689 0.2846 0.2846 0.3617 0.3617 0.3158 0.3158 0.2496 0.2496 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.31608636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73048019 PAW double counting = 1699.95582245 -1599.77432121 entropy T*S EENTRO = -0.31763665 eigenvalues EBANDS = -525.69211469 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05694591 eV energy without entropy = -38.73930926 energy(sigma->0) = -38.95106703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.4083572E-03 (-0.2980595E-03) number of electron 64.0000038 magnetization augmentation part -0.5506657 magnetization Broyden mixing: rms(total) = 0.60948E-01 rms(broyden)= 0.60842E-01 rms(prec ) = 0.83946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 4.2890 2.4825 1.9286 1.0899 1.0580 1.0580 0.7573 0.7573 0.5617 0.5617 0.3607 0.3607 0.4880 0.3686 0.3686 0.2846 0.2846 0.3584 0.3584 0.3422 0.2958 0.2502 0.2502 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.26535948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.72860826 PAW double counting = 1699.83501900 -1599.65290727 entropy T*S EENTRO = -0.32237012 eigenvalues EBANDS = -525.73725502 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05735427 eV energy without entropy = -38.73498415 energy(sigma->0) = -38.94989756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 419 total energy-change (2. order) : 0.1445576E-03 (-0.1062494E-03) number of electron 64.0000038 magnetization augmentation part -0.5644217 magnetization Broyden mixing: rms(total) = 0.41076E-01 rms(broyden)= 0.41051E-01 rms(prec ) = 0.55682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 4.4831 2.6796 2.0124 1.3028 1.1914 1.1914 0.7262 0.7262 0.3607 0.3607 0.5562 0.5562 0.5679 0.3689 0.3689 0.2846 0.2846 0.4198 0.3655 0.3655 0.3673 0.2985 0.2501 0.2501 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.34306408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73367394 PAW double counting = 1700.17605271 -1599.99477414 entropy T*S EENTRO = -0.32377464 eigenvalues EBANDS = -525.66223386 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05720971 eV energy without entropy = -38.73343507 energy(sigma->0) = -38.94928483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1107752E-03 (-0.1185187E-03) number of electron 64.0000039 magnetization augmentation part -0.5488537 magnetization Broyden mixing: rms(total) = 0.19518E-01 rms(broyden)= 0.19472E-01 rms(prec ) = 0.27412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6889 4.7691 2.8685 2.0878 1.5122 1.1207 1.1207 0.8257 0.7576 0.7576 0.3607 0.3607 0.5583 0.5583 0.5581 0.3691 0.3691 0.2846 0.2846 0.3695 0.3695 0.3440 0.3440 0.2925 0.2501 0.2501 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.29800438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73180793 PAW double counting = 1700.17880690 -1599.99673558 entropy T*S EENTRO = -0.31929156 eigenvalues EBANDS = -525.71081416 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05732049 eV energy without entropy = -38.73802893 energy(sigma->0) = -38.95088997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.1109772E-03 (-0.2751761E-04) number of electron 64.0000039 magnetization augmentation part -0.5576865 magnetization Broyden mixing: rms(total) = 0.13285E-01 rms(broyden)= 0.13234E-01 rms(prec ) = 0.18110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6898 4.8895 3.0295 1.9891 1.4113 1.1537 1.1537 0.9202 0.7448 0.7448 0.3607 0.3607 0.5560 0.5560 0.5185 0.5185 0.3691 0.3691 0.2846 0.2846 0.3730 0.3730 0.3553 0.3553 0.2933 0.2501 0.2501 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.34155949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73403046 PAW double counting = 1700.28814380 -1600.10624273 entropy T*S EENTRO = -0.32034460 eigenvalues EBANDS = -525.66836928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05743147 eV energy without entropy = -38.73708686 energy(sigma->0) = -38.95064993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4422171E-04 (-0.4149908E-05) number of electron 64.0000038 magnetization augmentation part -0.5588198 magnetization Broyden mixing: rms(total) = 0.74851E-02 rms(broyden)= 0.74825E-02 rms(prec ) = 0.10408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7141 5.0356 3.1861 1.8456 1.5760 1.2976 1.2976 0.8378 0.8378 0.7684 0.7684 0.7498 0.3607 0.3607 0.5583 0.5583 0.3691 0.3691 0.2846 0.2846 0.4085 0.3719 0.3719 0.3559 0.3559 0.2938 0.2501 0.2501 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.34748065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73449172 PAW double counting = 1700.28316735 -1600.10135801 entropy T*S EENTRO = -0.32091603 eigenvalues EBANDS = -525.66229045 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05747569 eV energy without entropy = -38.73655966 energy(sigma->0) = -38.95050368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.2791437E-04 (-0.8599282E-05) number of electron 64.0000039 magnetization augmentation part -0.5537792 magnetization Broyden mixing: rms(total) = 0.98176E-02 rms(broyden)= 0.98102E-02 rms(prec ) = 0.13394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 5.2282 3.2265 2.1727 2.1727 1.2421 1.2421 0.8574 0.8574 0.7807 0.7807 0.7726 0.3607 0.3607 0.5582 0.5582 0.5243 0.3691 0.3691 0.2846 0.2846 0.3737 0.3737 0.3888 0.3586 0.3586 0.2938 0.2501 0.2501 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.33002138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73362034 PAW double counting = 1700.21380710 -1600.03178211 entropy T*S EENTRO = -0.31983783 eigenvalues EBANDS = -525.68020009 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05750360 eV energy without entropy = -38.73766577 energy(sigma->0) = -38.95089099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 209 total energy-change (2. order) :-0.1138929E-04 (-0.2276334E-05) number of electron 64.0000039 magnetization augmentation part -0.5556832 magnetization Broyden mixing: rms(total) = 0.40468E-02 rms(broyden)= 0.40440E-02 rms(prec ) = 0.55351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7656 5.5055 3.3677 2.5088 2.0812 1.1780 1.1780 1.0981 1.0981 0.7636 0.7636 0.7350 0.7350 0.3607 0.3607 0.5582 0.5582 0.5314 0.3691 0.3691 0.2846 0.2846 0.3737 0.3737 0.3878 0.3597 0.3597 0.2939 0.2501 0.2501 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.33640288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73370234 PAW double counting = 1700.16737980 -1599.98543379 entropy T*S EENTRO = -0.32038681 eigenvalues EBANDS = -525.67328403 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05751499 eV energy without entropy = -38.73712818 energy(sigma->0) = -38.95071939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 230 total energy-change (2. order) :-0.2003133E-04 (-0.3001156E-05) number of electron 64.0000038 magnetization augmentation part -0.5562272 magnetization Broyden mixing: rms(total) = 0.72069E-02 rms(broyden)= 0.71977E-02 rms(prec ) = 0.99463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7795 5.6883 3.5246 2.6320 2.0185 1.4642 1.2074 1.2074 0.9162 0.9162 0.7680 0.7680 0.6904 0.3607 0.3607 0.5581 0.5581 0.5125 0.5125 0.3691 0.3691 0.2846 0.2846 0.3740 0.3740 0.3958 0.3605 0.3605 0.2939 0.2501 0.2501 0.1680 0.1680 0.0744 0.1038 0.1038 0.1343 0.1343 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.33518113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73359563 PAW double counting = 1700.09296999 -1599.91102765 entropy T*S EENTRO = -0.32107732 eigenvalues EBANDS = -525.67372491 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05753502 eV energy without entropy = -38.73645770 energy(sigma->0) = -38.95050925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 195 total energy-change (2. order) : 0.1356700E-05 (-0.3325303E-05) number of electron 64.0000038 magnetization augmentation part -0.5562272 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28908106 -Hartree energ DENC = -1292.34135989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73393487 PAW double counting = 1700.11081780 -1599.92890381 entropy T*S EENTRO = -0.32082372 eigenvalues EBANDS = -525.66810929 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05753367 eV energy without entropy = -38.73670995 energy(sigma->0) = -38.95059243 -------------------------------------------------------------------------------------------------------- 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 -73.8437 2 -74.0316 3 -74.1493 4 -96.2327 5 -95.8683 6 -96.0852 7 -95.5541 8 -94.7974 9 -95.7458 10 -79.0074 11 -39.8871 12 -40.6889 13 -39.8688 14 -40.7888 15 -40.0284 16 -40.3465 17 -40.3534 18 -40.8542 19 -40.3622 20 -42.8780 21 -40.7683 22 -40.9509 23 -40.9470 24 -40.3260 25 -41.0093 26 -40.7504 27 -41.0337 28 -40.6285 29 -41.0140 E-fermi : -4.8662 XC(G=0): -3.1478 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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2 -16.5895 2.00000 3 -16.3699 2.00000 4 -16.3467 2.00000 5 -12.9905 2.00000 6 -11.7464 2.00000 7 -11.6439 2.00000 8 -11.5801 2.00000 9 -11.5375 2.00000 10 -10.9886 2.00000 11 -7.2895 2.00000 12 -7.1935 2.00000 13 -6.5795 2.00000 14 -6.4915 2.00000 15 -6.4252 2.00000 16 -6.3440 2.00000 17 -5.9819 2.00000 18 -5.6958 2.00000 19 -5.5878 2.00000 20 -5.4062 2.00090 21 -5.3576 2.00280 22 -5.1988 2.04037 23 -5.1556 2.05985 24 -5.0684 2.05252 25 -5.0393 2.01006 26 -4.9946 1.87594 27 -4.9887 1.85116 28 -4.9525 1.66023 29 -4.9159 1.40673 30 -4.9106 1.36546 31 -4.9004 1.28475 32 -4.8684 1.01908 33 -4.8642 0.98297 34 -4.8558 0.91270 35 -4.8278 0.68195 36 -4.8054 0.51120 37 -4.7700 0.28089 38 -4.7508 0.18130 39 -4.6740 -0.04114 40 -4.6295 -0.07035 41 -4.5713 -0.05756 42 -4.4335 -0.00911 43 -4.3260 -0.00090 44 -4.2421 -0.00009 45 -4.1769 -0.00001 46 -4.0852 -0.00000 47 -3.9672 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7454 2.00000 2 -16.5895 2.00000 3 -16.3699 2.00000 4 -16.3467 2.00000 5 -12.9905 2.00000 6 -11.7462 2.00000 7 -11.6440 2.00000 8 -11.5801 2.00000 9 -11.5376 2.00000 10 -10.9886 2.00000 11 -7.2884 2.00000 12 -7.1933 2.00000 13 -6.5788 2.00000 14 -6.4936 2.00000 15 -6.4231 2.00000 16 -6.3457 2.00000 17 -5.9784 2.00000 18 -5.7024 2.00000 19 -5.5830 2.00000 20 -5.4171 2.00069 21 -5.3401 2.00406 22 -5.2023 2.03882 23 -5.1258 2.06942 24 -5.0966 2.06913 25 -5.0643 2.04826 26 -5.0214 1.96732 27 -4.9789 1.80614 28 -4.9472 1.62714 29 -4.9374 1.56243 30 -4.9291 1.50427 31 -4.9043 1.31594 32 -4.8757 1.08013 33 -4.8503 0.86597 34 -4.8364 0.75086 35 -4.8261 0.66835 36 -4.7856 0.37586 37 -4.7662 0.25989 38 -4.7525 0.18954 39 -4.6493 -0.06364 40 -4.6185 -0.07086 41 -4.5574 -0.05131 42 -4.4385 -0.00997 43 -4.3287 -0.00096 44 -4.2453 -0.00010 45 -4.1830 -0.00002 46 -4.0853 -0.00000 47 -3.9661 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7453 2.00000 2 -16.5894 2.00000 3 -16.3699 2.00000 4 -16.3467 2.00000 5 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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 0.000 -0.002 0.000 16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.356 0.002 0.001 -10.203 0.003 0.002 0.001 0.001 0.002 -7.356 0.006 0.003 -10.203 0.008 0.000 0.000 0.001 0.006 -7.338 0.002 0.008 -10.176 0.000 0.001 -10.203 0.003 0.002 -13.504 0.004 0.003 -0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.013 0.000 0.000 0.002 0.008 -10.176 0.003 0.013 -13.463 total augmentation occupancy for first ion, spin component: 1 2.805 -0.462 -0.069 0.243 -0.002 0.012 -0.033 -0.001 -0.462 0.187 0.088 -0.320 0.006 -0.011 0.032 -0.001 -0.069 0.088 1.092 -0.039 0.063 -0.048 0.027 -0.023 0.243 -0.320 -0.039 1.180 0.031 0.027 -0.091 0.009 -0.002 0.006 0.063 0.031 1.288 -0.023 0.009 -0.061 0.012 -0.011 -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 -0.061 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 -228.70772 89.95968 -321.54313 6.61988 -54.61009 5.87940 Hartree 363.07491 653.97211 275.04082 -3.27488 -55.43587 -3.96429 E(xc) -195.12746 -195.31801 -195.09641 -0.09851 -0.32891 -0.04249 Local -768.08148 -1372.70946 -583.61389 -8.79236 108.54089 -7.24268 n-local 165.66838 171.92429 164.21077 3.13734 4.60752 1.37342 augment -33.36375 -34.12195 -32.89870 -0.62669 -0.51416 -0.15266 Kinetic 664.74652 655.62791 661.07792 7.43398 4.23389 4.98493 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.3213084 -25.1961253 -27.3533349 4.3987685 6.4932796 0.8356218 in kB -19.5237980 -18.6891948 -20.2893023 3.2627811 4.8163821 0.6198214 external PRESSURE = -19.5007650 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 ----------------------------------------------------------------------------------------------- 0.152E+02 0.378E+01 0.197E+02 -.146E+02 -.141E+01 -.286E+02 -.678E-01 -.357E+01 0.136E+02 -.221E-02 -.184E-02 -.396E-03 0.174E+02 0.210E+02 -.231E+02 -.155E+02 -.236E+02 0.255E+02 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-2.202727 11.94239 1.40225 7.02411 -3.698695 -6.131690 -4.656134 0.41112 9.12606 3.97008 1.939146 -2.043553 -0.875290 2.20214 5.28161 4.67932 -0.219969 0.091378 0.078625 1.38014 7.50002 3.65805 -1.243238 1.856148 0.521898 7.62046 7.86554 2.11642 -0.055268 -0.044006 0.088149 5.13674 1.61678 4.78162 -1.625338 -1.127095 1.464761 12.64536 10.75105 9.75295 -0.097012 -0.850901 -0.703522 1.71395 9.66403 0.70610 -0.165360 0.059110 0.400780 4.12238 8.92951 4.06464 -0.375274 0.211251 0.015763 4.48296 6.61405 8.84710 0.326633 0.090623 0.010286 10.09713 9.09391 9.99803 0.205799 0.367618 -0.107509 14.96633 3.79934 6.43508 0.659693 0.003853 1.009354 12.44225 2.38188 7.61883 3.469640 6.451398 3.415931 10.00820 3.78517 5.57842 0.156553 -0.656346 -0.209181 11.73937 2.20205 4.43745 0.213119 -0.744277 0.984871 0.45000 10.88083 9.02276 1.394878 1.859781 -2.745184 12.28310 4.22340 9.34614 0.319335 -0.073057 -0.050506 13.29088 9.36886 8.26342 0.871370 -0.890474 1.786122 7.44231 9.76919 8.87470 -0.494691 -2.028945 0.093838 6.85953 7.91885 8.83890 0.179766 1.905425 0.035040 12.77310 0.12845 4.20471 -0.389294 1.038010 0.380936 8.31827 2.47985 3.77391 -0.162562 0.747848 0.538187 ----------------------------------------------------------------------------------- total drift: 0.006055 0.011185 -0.006191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0575336670 eV energy without entropy= -38.7367099459 energy(sigma->0) = -38.95059243 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.566 0.000 2.704 3 1.142 1.555 0.000 2.697 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.403 6 0.948 0.469 0.000 1.417 7 0.938 0.446 0.005 1.389 8 0.922 0.658 0.058 1.638 9 0.939 0.459 0.009 1.406 10 1.324 2.525 0.000 3.849 11 0.111 0.000 0.000 0.111 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 0.188 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 0.093 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 10.14 0.08 22.54 total amount of memory used by VASP MPI-rank0 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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): 40.713 User time (sec): 38.862 System time (sec): 1.851 Elapsed time (sec): 40.822 Maximum memory used (kb): 1239024. Average memory used (kb): N/A Minor page faults: 222398 Major page faults: 0 Voluntary context switches: 517