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 23:38:12 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 0.076 0.981 0.642- 2 0.962 0.655 0.781- 3 0.479 0.410 0.435- 4 0.083 0.316 0.774- 5 0.252 0.061 0.491- 6 0.434 0.121 0.837- 7 0.193 0.009 0.816- 8 0.797 0.116 0.585- 20 1.24 9 0.029 0.760 0.331- 10 0.138 0.453 0.389- 11 0.089 0.626 0.307- 12 0.506 0.657 0.175- 13 0.342 0.135 0.398- 14 0.842 0.896 0.813- 15 0.113 0.806 0.059- 16 0.274 0.745 0.339- 17 0.298 0.551 0.737- 18 0.672 0.758 0.833- 19 0.993 0.319 0.535- 20 0.831 0.197 0.635- 8 1.24 21 0.671 0.314 0.464- 22 0.784 0.183 0.370- 23 0.031 0.906 0.752- 24 0.820 0.352 0.779- 25 0.887 0.780 0.689- 26 0.497 0.813 0.740- 27 0.458 0.659 0.737- 28 0.855 0.007 0.349- 29 0.560 0.201 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) 0.076293420 0.981471970 0.641690920 0.961572160 0.655203400 0.780757880 0.479278640 0.409894820 0.435140920 0.082910420 0.316137460 0.773832780 0.251858800 0.061438470 0.491475830 0.433748990 0.120977000 0.836698070 0.193308490 0.009187860 0.816333250 0.797092190 0.116396880 0.585338010 0.028737720 0.759819000 0.330513700 0.137643220 0.452714370 0.388940570 0.088896280 0.625945250 0.307476880 0.506162270 0.656546740 0.174966470 0.341636210 0.135279820 0.398381240 0.841756050 0.896411660 0.812964730 0.113232020 0.805738280 0.058533910 0.273703800 0.744574150 0.338639230 0.297909630 0.551496670 0.737475260 0.672425000 0.758281330 0.833369710 0.993464730 0.319262410 0.535442000 0.830577170 0.197130920 0.635191280 0.671032060 0.314389360 0.464001910 0.783513540 0.183101750 0.369693000 0.031113280 0.906169050 0.751990150 0.819852480 0.351624420 0.778973660 0.887342350 0.780004740 0.688628290 0.496915330 0.813456790 0.739537790 0.458105950 0.659250630 0.736662180 0.854743380 0.007408570 0.349384790 0.560463470 0.201437800 0.314377600 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) 0.07629342 0.98147197 0.64169092 0.96157216 0.65520340 0.78075788 0.47927864 0.40989482 0.43514092 0.08291042 0.31613746 0.77383278 0.25185880 0.06143847 0.49147583 0.43374899 0.12097700 0.83669807 0.19330849 0.00918786 0.81633325 0.79709219 0.11639688 0.58533801 0.02873772 0.75981900 0.33051370 0.13764322 0.45271437 0.38894057 0.08889628 0.62594525 0.30747688 0.50616227 0.65654674 0.17496647 0.34163621 0.13527982 0.39838124 0.84175605 0.89641166 0.81296473 0.11323202 0.80573828 0.05853391 0.27370380 0.74457415 0.33863923 0.29790963 0.55149667 0.73747526 0.67242500 0.75828133 0.83336971 0.99346473 0.31926241 0.53544200 0.83057717 0.19713092 0.63519128 0.67103206 0.31438936 0.46400191 0.78351354 0.18310175 0.36969300 0.03111328 0.90616905 0.75199015 0.81985248 0.35162442 0.77897366 0.88734235 0.78000474 0.68862829 0.49691533 0.81345679 0.73953779 0.45810595 0.65925063 0.73666218 0.85474338 0.00740857 0.34938479 0.56046347 0.20143780 0.31437760 position of ions in cartesian coordinates (Angst): 1.14440130 11.77766364 7.70029104 14.42358240 7.86244080 9.36909456 7.18917960 4.91873784 5.22169104 1.24365630 3.79364952 9.28599336 3.77788200 0.73726164 5.89770996 6.50623485 1.45172400 10.04037684 2.89962735 0.11025432 9.79599900 11.95638285 1.39676256 7.02405612 0.43106580 9.11782800 3.96616440 2.06464830 5.43257244 4.66728684 1.33344420 7.51134300 3.68972256 7.59243405 7.87856088 2.09959764 5.12454315 1.62335784 4.78057488 12.62634075 10.75693992 9.75557676 1.69848030 9.66885936 0.70240692 4.10555700 8.93488980 4.06367076 4.46864445 6.61796004 8.84970312 10.08637500 9.09937596 10.00043652 14.90197095 3.83114892 6.42530400 12.45865755 2.36557104 7.62229536 10.06548090 3.77267232 5.56802292 11.75270310 2.19722100 4.43631600 0.46669920 10.87402860 9.02388180 12.29778720 4.21949304 9.34768392 13.31013525 9.36005688 8.26353948 7.45372995 9.76148148 8.87445348 6.87158925 7.91100756 8.83994616 12.82115070 0.08890284 4.19261748 8.40695205 2.41725360 3.77253120 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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 2428 Maximum index for augmentation-charges 4335 (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) : 0.2839644E+03 (-0.1424490E+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 = -459.13085318 -Hartree energ DENC = -1266.24335185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54898623 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01489071 eigenvalues EBANDS = -228.89063149 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.96442197 eV energy without entropy = 283.94953126 energy(sigma->0) = 283.95945840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2530771E+03 (-0.2449176E+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 = -459.13085318 -Hartree energ DENC = -1266.24335185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54898623 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02000316 eigenvalues EBANDS = -481.93280137 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.88735821 eV energy without entropy = 30.90736138 energy(sigma->0) = 30.89402593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.7383021E+02 (-0.6274242E+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 = -459.13085318 -Hartree energ DENC = -1266.24335185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54898623 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06992070 eigenvalues EBANDS = -555.85293144 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.94284799 eV energy without entropy = -43.01276869 energy(sigma->0) = -42.96615489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1427214E+02 (-0.1077386E+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 = -459.13085318 -Hartree energ DENC = -1266.24335185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54898623 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17820520 eigenvalues EBANDS = -569.87694629 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.21498874 eV energy without entropy = -57.03678355 energy(sigma->0) = -57.15558701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1668599E+01 (-0.1586870E+01) number of electron 63.9999940 magnetization augmentation part 0.7929899 magnetization Broyden mixing: rms(total) = 0.26153E+01 rms(broyden)= 0.26140E+01 rms(prec ) = 0.37202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1266.24335185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.54898623 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.16372619 eigenvalues EBANDS = -571.56002468 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.88358812 eV energy without entropy = -58.71986193 energy(sigma->0) = -58.82901272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5718068E+02 (-0.6606028E+02) number of electron 64.0000034 magnetization augmentation part -2.1258840 magnetization Broyden mixing: rms(total) = 0.47582E+01 rms(broyden)= 0.47555E+01 rms(prec ) = 0.64598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3410 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1411.91990382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.69421754 PAW double counting = 1867.77120997 -1768.52641617 entropy T*S EENTRO = -0.01655575 eigenvalues EBANDS = -490.58195931 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.06426929 eV energy without entropy = -116.04771354 energy(sigma->0) = -116.05875071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6220800E+02 (-0.6550547E+01) number of electron 63.9999974 magnetization augmentation part -1.0717955 magnetization Broyden mixing: rms(total) = 0.27876E+01 rms(broyden)= 0.27866E+01 rms(prec ) = 0.38061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2454 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1312.00490870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.05096743 PAW double counting = 1728.01764690 -1628.06403743 entropy T*S EENTRO = 0.09240329 eigenvalues EBANDS = -524.46348234 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -53.85627259 eV energy without entropy = -53.94867588 energy(sigma->0) = -53.88707369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.6783167E+01 (-0.3367991E+01) number of electron 63.9999961 magnetization augmentation part -0.8492404 magnetization Broyden mixing: rms(total) = 0.24573E+01 rms(broyden)= 0.24569E+01 rms(prec ) = 0.33849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2903 0.3612 0.2549 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1307.16070964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.77615568 PAW double counting = 1723.73465304 -1623.73848963 entropy T*S EENTRO = 0.03369935 eigenvalues EBANDS = -522.23355243 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.07310537 eV energy without entropy = -47.10680472 energy(sigma->0) = -47.08433849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) : 0.2876026E+01 (-0.4698676E+00) number of electron 63.9999974 magnetization augmentation part -1.0766114 magnetization Broyden mixing: rms(total) = 0.23803E+01 rms(broyden)= 0.23801E+01 rms(prec ) = 0.32750E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3463 0.3961 0.3961 0.2966 0.2966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1310.19333623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.89705083 PAW double counting = 1708.57425650 -1608.61900687 entropy T*S EENTRO = 0.04686778 eigenvalues EBANDS = -516.41804959 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.19707933 eV energy without entropy = -44.24394711 energy(sigma->0) = -44.21270192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2195652E+00 (-0.4951760E+01) number of electron 64.0000034 magnetization augmentation part -1.2495088 magnetization Broyden mixing: rms(total) = 0.30931E+01 rms(broyden)= 0.30910E+01 rms(prec ) = 0.41981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3276 0.3976 0.3976 0.3411 0.3411 0.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1305.36215076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.63528814 PAW double counting = 1660.49980972 -1560.52725313 entropy T*S EENTRO = 0.00693797 eigenvalues EBANDS = -520.74528433 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.97751414 eV energy without entropy = -43.98445211 energy(sigma->0) = -43.97982680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.2286959E+01 (-0.1879371E+01) number of electron 64.0000009 magnetization augmentation part -0.9384580 magnetization Broyden mixing: rms(total) = 0.33130E+01 rms(broyden)= 0.33121E+01 rms(prec ) = 0.45247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3576 0.5885 0.5885 0.3173 0.3173 0.2138 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1296.05329897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.20358840 PAW double counting = 1627.53256792 -1527.44675021 entropy T*S EENTRO = -0.07727467 eigenvalues EBANDS = -531.93844381 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.26447308 eV energy without entropy = -46.18719841 energy(sigma->0) = -46.23871486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.3299094E+01 (-0.1642163E+01) number of electron 63.9999952 magnetization augmentation part 0.2348656 magnetization Broyden mixing: rms(total) = 0.21834E+01 rms(broyden)= 0.21816E+01 rms(prec ) = 0.30557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3669 0.9166 0.3152 0.3152 0.3573 0.3573 0.1534 0.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1284.51180702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.32079664 PAW double counting = 1645.55394738 -1545.33372323 entropy T*S EENTRO = 0.02453374 eigenvalues EBANDS = -539.53426484 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.96537907 eV energy without entropy = -42.98991281 energy(sigma->0) = -42.97355698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.2680375E+01 (-0.9191940E+00) number of electron 64.0000014 magnetization augmentation part -0.8092868 magnetization Broyden mixing: rms(total) = 0.28010E+01 rms(broyden)= 0.27999E+01 rms(prec ) = 0.37791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3726 1.0991 0.3249 0.3249 0.3792 0.3792 0.2548 0.1092 0.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1295.40071903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.78102373 PAW double counting = 1680.18078198 -1580.05448608 entropy T*S EENTRO = -0.00550806 eigenvalues EBANDS = -526.30123510 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.28500432 eV energy without entropy = -40.27949625 energy(sigma->0) = -40.28316830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.5743208E+00 (-0.3442905E+00) number of electron 64.0000000 magnetization augmentation part -0.8901565 magnetization Broyden mixing: rms(total) = 0.17280E+01 rms(broyden)= 0.17253E+01 rms(prec ) = 0.25020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3569 1.1667 0.3328 0.3328 0.3722 0.3722 0.3354 0.1235 0.1235 0.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1297.34078098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.85389127 PAW double counting = 1694.60514687 -1594.46652591 entropy T*S EENTRO = -0.19350568 eigenvalues EBANDS = -523.68404734 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.71068352 eV energy without entropy = -39.51717784 energy(sigma->0) = -39.64618163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) : 0.2191635E+00 (-0.6458673E+00) number of electron 63.9999965 magnetization augmentation part -0.6256246 magnetization Broyden mixing: rms(total) = 0.13970E+01 rms(broyden)= 0.13937E+01 rms(prec ) = 0.19369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3572 1.2557 0.3333 0.3333 0.3899 0.3899 0.2930 0.2930 0.1188 0.1188 0.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1297.55627921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.71674551 PAW double counting = 1703.91331624 -1603.77652985 entropy T*S EENTRO = -0.07448008 eigenvalues EBANDS = -523.22943092 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.49152005 eV energy without entropy = -39.41703997 energy(sigma->0) = -39.46669336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2898475E+00 (-0.1530666E+00) number of electron 63.9999966 magnetization augmentation part -0.6525882 magnetization Broyden mixing: rms(total) = 0.99533E+00 rms(broyden)= 0.99392E+00 rms(prec ) = 0.13843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3814 1.3248 0.6888 0.3264 0.3264 0.4339 0.3200 0.3200 0.1668 0.1209 0.1209 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1297.60749220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.61672148 PAW double counting = 1712.85014098 -1612.70438072 entropy T*S EENTRO = -0.14798841 eigenvalues EBANDS = -522.72381197 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.20167259 eV energy without entropy = -39.05368418 energy(sigma->0) = -39.15234312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.5890889E+00 (-0.1808748E+00) number of electron 63.9999956 magnetization augmentation part -0.6637893 magnetization Broyden mixing: rms(total) = 0.17778E+01 rms(broyden)= 0.17773E+01 rms(prec ) = 0.24527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3886 1.5287 0.7434 0.3263 0.3263 0.4096 0.3354 0.3354 0.2005 0.1746 0.1183 0.1183 0.0464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1296.74238804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.42442638 PAW double counting = 1720.94566883 -1620.78667396 entropy T*S EENTRO = 0.01357842 eigenvalues EBANDS = -524.16051134 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.79076145 eV energy without entropy = -39.80433987 energy(sigma->0) = -39.79528759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.6167001E+00 (-0.2441848E+00) number of electron 63.9999965 magnetization augmentation part -0.3803820 magnetization Broyden mixing: rms(total) = 0.10837E+01 rms(broyden)= 0.10822E+01 rms(prec ) = 0.15078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4252 1.7833 1.0551 0.3275 0.3275 0.4003 0.4003 0.3354 0.3354 0.1425 0.1425 0.1155 0.1155 0.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1294.97246328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.28391920 PAW double counting = 1713.88444176 -1613.70481638 entropy T*S EENTRO = -0.15091475 eigenvalues EBANDS = -525.02936616 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.17406135 eV energy without entropy = -39.02314660 energy(sigma->0) = -39.12375644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.6457059E-01 (-0.8674806E-01) number of electron 63.9999961 magnetization augmentation part -0.4351990 magnetization Broyden mixing: rms(total) = 0.78258E+00 rms(broyden)= 0.78183E+00 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4236 1.9070 1.1295 0.3279 0.3279 0.4155 0.4155 0.3252 0.3252 0.1837 0.1837 0.1185 0.1185 0.1057 0.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1294.28798275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14386828 PAW double counting = 1713.98189012 -1613.80537845 entropy T*S EENTRO = -0.23540428 eigenvalues EBANDS = -525.42162195 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10949077 eV energy without entropy = -38.87408649 energy(sigma->0) = -39.03102267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.6659579E-01 (-0.5800920E-01) number of electron 63.9999978 magnetization augmentation part -0.6388718 magnetization Broyden mixing: rms(total) = 0.39803E+00 rms(broyden)= 0.39681E+00 rms(prec ) = 0.55585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4279 1.9426 1.2569 0.3276 0.3276 0.4374 0.4374 0.3258 0.3258 0.2986 0.2012 0.1184 0.1184 0.1390 0.1149 0.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1294.55762459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.09153049 PAW double counting = 1711.87081798 -1611.69978649 entropy T*S EENTRO = -0.35288702 eigenvalues EBANDS = -524.91008362 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04289498 eV energy without entropy = -38.69000796 energy(sigma->0) = -38.92526598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1158947E+00 (-0.6681092E-01) number of electron 63.9999958 magnetization augmentation part -0.2695397 magnetization Broyden mixing: rms(total) = 0.77209E+00 rms(broyden)= 0.77167E+00 rms(prec ) = 0.10845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4276 2.0539 1.1632 0.3276 0.3276 0.5048 0.5048 0.3805 0.3516 0.3516 0.2344 0.1506 0.1174 0.1174 0.0463 0.1146 0.0957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.01951178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96412591 PAW double counting = 1709.61374146 -1609.42730949 entropy T*S EENTRO = -0.18031747 eigenvalues EBANDS = -526.62465661 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15878971 eV energy without entropy = -38.97847224 energy(sigma->0) = -39.09868389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.7316039E-01 (-0.1723556E-01) number of electron 63.9999961 magnetization augmentation part -0.4197338 magnetization Broyden mixing: rms(total) = 0.66185E+00 rms(broyden)= 0.66156E+00 rms(prec ) = 0.89851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4302 1.9918 1.4035 0.3275 0.3275 0.4833 0.4833 0.4724 0.3481 0.3481 0.3070 0.1888 0.1434 0.1179 0.1179 0.1148 0.0463 0.0914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.47863076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.95671040 PAW double counting = 1711.17388288 -1610.98624697 entropy T*S EENTRO = -0.24943284 eigenvalues EBANDS = -526.01705029 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08562932 eV energy without entropy = -38.83619648 energy(sigma->0) = -39.00248504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.8591735E-02 (-0.5589459E-01) number of electron 63.9999978 magnetization augmentation part -0.5538265 magnetization Broyden mixing: rms(total) = 0.58370E+00 rms(broyden)= 0.58246E+00 rms(prec ) = 0.79480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4311 1.9688 1.4043 0.6533 0.6533 0.3276 0.3276 0.3819 0.3819 0.3375 0.3375 0.2030 0.1724 0.1178 0.1178 0.1200 0.1200 0.0463 0.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.70014679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93197748 PAW double counting = 1707.07188809 -1606.89584846 entropy T*S EENTRO = -0.30704640 eigenvalues EBANDS = -525.69299976 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07703758 eV energy without entropy = -38.76999118 energy(sigma->0) = -38.97468878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1881374E-01 (-0.3740442E-02) number of electron 63.9999979 magnetization augmentation part -0.5897410 magnetization Broyden mixing: rms(total) = 0.47797E+00 rms(broyden)= 0.47791E+00 rms(prec ) = 0.65288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4342 1.9675 1.4091 0.7834 0.7834 0.3276 0.3276 0.3377 0.3377 0.3705 0.3705 0.2083 0.2083 0.1961 0.1179 0.1179 0.1258 0.1258 0.0463 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.78019746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92195172 PAW double counting = 1706.08324133 -1605.90726804 entropy T*S EENTRO = -0.31827571 eigenvalues EBANDS = -525.57281394 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05822385 eV energy without entropy = -38.73994814 energy(sigma->0) = -38.95213194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.7817827E-02 (-0.1750640E-01) number of electron 63.9999969 magnetization augmentation part -0.5000155 magnetization Broyden mixing: rms(total) = 0.20493E+00 rms(broyden)= 0.20385E+00 rms(prec ) = 0.28751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4665 2.0314 1.6809 0.8428 0.7803 0.7803 0.3276 0.3276 0.3379 0.3379 0.3578 0.3578 0.2190 0.1882 0.0463 0.1180 0.1180 0.1380 0.1253 0.1253 0.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.51483356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.89227723 PAW double counting = 1706.04869961 -1605.86881118 entropy T*S EENTRO = -0.29336906 eigenvalues EBANDS = -525.82950731 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05040602 eV energy without entropy = -38.75703696 energy(sigma->0) = -38.95261633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.5360245E-01 (-0.1181341E-01) number of electron 63.9999967 magnetization augmentation part -0.6103248 magnetization Broyden mixing: rms(total) = 0.54816E+00 rms(broyden)= 0.54776E+00 rms(prec ) = 0.75863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4666 1.9668 1.9668 0.8439 0.8439 0.6658 0.3276 0.3276 0.3728 0.3728 0.3350 0.3350 0.2464 0.2464 0.1955 0.0463 0.1179 0.1179 0.1272 0.1272 0.1276 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.88927594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86487385 PAW double counting = 1706.18997127 -1606.01630790 entropy T*S EENTRO = -0.27966025 eigenvalues EBANDS = -525.48874776 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10400847 eV energy without entropy = -38.82434821 energy(sigma->0) = -39.01078838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.4629220E-01 (-0.1156445E-01) number of electron 63.9999974 magnetization augmentation part -0.5868837 magnetization Broyden mixing: rms(total) = 0.13981E+00 rms(broyden)= 0.13865E+00 rms(prec ) = 0.18846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4900 2.3240 2.1235 0.8886 0.8886 0.5968 0.5968 0.3276 0.3276 0.3339 0.3339 0.2873 0.2873 0.2637 0.2637 0.1815 0.0463 0.1179 0.1179 0.1256 0.1256 0.1317 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.57473584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84953021 PAW double counting = 1703.99814405 -1603.82529300 entropy T*S EENTRO = -0.32650592 eigenvalues EBANDS = -525.69399402 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05771626 eV energy without entropy = -38.73121035 energy(sigma->0) = -38.94888096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.3143889E-01 (-0.1467303E-01) number of electron 63.9999965 magnetization augmentation part -0.4648305 magnetization Broyden mixing: rms(total) = 0.40553E+00 rms(broyden)= 0.40527E+00 rms(prec ) = 0.55169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5067 2.5868 2.0813 0.9358 0.8702 0.8702 0.3276 0.3276 0.4863 0.4863 0.3346 0.3346 0.3747 0.2343 0.2343 0.2370 0.1780 0.0463 0.1179 0.1179 0.1339 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.01359074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79225684 PAW double counting = 1703.45115059 -1603.27166102 entropy T*S EENTRO = -0.26855945 eigenvalues EBANDS = -526.29388962 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08915515 eV energy without entropy = -38.82059570 energy(sigma->0) = -38.99963533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1491226E-01 (-0.1981274E-01) number of electron 63.9999976 magnetization augmentation part -0.6072763 magnetization Broyden mixing: rms(total) = 0.24770E+00 rms(broyden)= 0.24705E+00 rms(prec ) = 0.33511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5478 3.2149 2.0797 1.2704 0.8396 0.8396 0.6656 0.5898 0.3276 0.3276 0.3350 0.3350 0.3596 0.3596 0.2366 0.2193 0.2193 0.1740 0.0463 0.1179 0.1179 0.1343 0.1245 0.1245 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.37946543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80384383 PAW double counting = 1703.08283477 -1602.90962014 entropy T*S EENTRO = -0.33339957 eigenvalues EBANDS = -525.85357461 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07424289 eV energy without entropy = -38.74084331 energy(sigma->0) = -38.96310969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1334091E-02 (-0.2759292E-02) number of electron 63.9999972 magnetization augmentation part -0.5441783 magnetization Broyden mixing: rms(total) = 0.44876E-01 rms(broyden)= 0.44531E-01 rms(prec ) = 0.62433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5571 3.3709 2.1513 1.3166 0.9423 0.7740 0.7740 0.5952 0.3276 0.3276 0.3347 0.3347 0.3703 0.3703 0.3489 0.2300 0.2145 0.2145 0.1750 0.0463 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.16853124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78526837 PAW double counting = 1703.37581602 -1603.19980611 entropy T*S EENTRO = -0.31400010 eigenvalues EBANDS = -526.06946216 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07557698 eV energy without entropy = -38.76157687 energy(sigma->0) = -38.97091028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8581639E-02 (-0.2569539E-02) number of electron 63.9999968 magnetization augmentation part -0.5378953 magnetization Broyden mixing: rms(total) = 0.26686E+00 rms(broyden)= 0.26667E+00 rms(prec ) = 0.36441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5816 3.5813 2.2360 1.4966 0.8981 0.8981 0.8012 0.6125 0.6125 0.3276 0.3276 0.3346 0.3346 0.3650 0.3650 0.3437 0.2300 0.2139 0.2139 0.1755 0.0463 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.22924829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78527712 PAW double counting = 1704.71517215 -1604.53941252 entropy T*S EENTRO = -0.29512206 eigenvalues EBANDS = -526.03596328 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08415862 eV energy without entropy = -38.78903656 energy(sigma->0) = -38.98578460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 491 total energy-change (2. order) : 0.9269894E-02 (-0.2350877E-02) number of electron 63.9999972 magnetization augmentation part -0.5434270 magnetization Broyden mixing: rms(total) = 0.43592E-01 rms(broyden)= 0.42809E-01 rms(prec ) = 0.60150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6035 3.8473 2.3398 1.7145 1.0050 1.0050 0.6521 0.6521 0.6870 0.3276 0.3276 0.3346 0.3346 0.3715 0.3715 0.3695 0.3695 0.2280 0.2138 0.2138 0.1755 0.0463 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.15522652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78354345 PAW double counting = 1704.55172910 -1604.37612261 entropy T*S EENTRO = -0.31698914 eigenvalues EBANDS = -526.07696125 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07488872 eV energy without entropy = -38.75789959 energy(sigma->0) = -38.96922568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3759219E-02 (-0.1962874E-03) number of electron 63.9999973 magnetization augmentation part -0.5634760 magnetization Broyden mixing: rms(total) = 0.58957E-01 rms(broyden)= 0.58888E-01 rms(prec ) = 0.80658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6159 4.0424 2.4735 1.7257 1.0271 0.8417 0.8417 0.6910 0.6910 0.3276 0.3276 0.4673 0.4673 0.3346 0.3346 0.3677 0.3677 0.3288 0.2285 0.2141 0.2141 0.1755 0.0463 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.23054974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78462933 PAW double counting = 1705.11427235 -1604.93898918 entropy T*S EENTRO = -0.32156721 eigenvalues EBANDS = -526.00158175 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07864794 eV energy without entropy = -38.75708074 energy(sigma->0) = -38.97145887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) : 0.6170985E-04 (-0.1373686E-03) number of electron 63.9999972 magnetization augmentation part -0.5495922 magnetization Broyden mixing: rms(total) = 0.22407E-01 rms(broyden)= 0.22378E-01 rms(prec ) = 0.31578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6453 4.2017 2.6900 1.8690 1.2129 0.9965 0.8846 0.8846 0.3276 0.3276 0.5513 0.5513 0.4628 0.4628 0.3346 0.3346 0.3526 0.3526 0.3303 0.2283 0.2140 0.2140 0.1755 0.0463 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.19433360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78236780 PAW double counting = 1705.43778755 -1605.26218026 entropy T*S EENTRO = -0.31649958 eigenvalues EBANDS = -526.04086640 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07858623 eV energy without entropy = -38.76208665 energy(sigma->0) = -38.97308637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.9198652E-03 (-0.3378683E-03) number of electron 63.9999973 magnetization augmentation part -0.5711369 magnetization Broyden mixing: rms(total) = 0.86274E-01 rms(broyden)= 0.86233E-01 rms(prec ) = 0.11678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6657 4.4190 2.8295 1.9738 1.2993 0.9716 0.9716 0.8616 0.6416 0.6416 0.3276 0.3276 0.5205 0.5205 0.3346 0.3346 0.3640 0.3640 0.3716 0.3097 0.2283 0.2141 0.2141 0.1755 0.0463 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.26025583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78589572 PAW double counting = 1705.64382268 -1605.46874593 entropy T*S EENTRO = -0.32420306 eigenvalues EBANDS = -525.97115794 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07950610 eV energy without entropy = -38.75530303 energy(sigma->0) = -38.97143841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) : 0.6008346E-03 (-0.4936064E-04) number of electron 63.9999973 magnetization augmentation part -0.5621539 magnetization Broyden mixing: rms(total) = 0.59030E-01 rms(broyden)= 0.59028E-01 rms(prec ) = 0.80211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6994 4.5865 3.0540 2.0705 1.4278 1.1744 1.1744 0.8228 0.8228 0.5960 0.5960 0.3276 0.3276 0.5061 0.5061 0.3346 0.3346 0.3700 0.3700 0.3793 0.3139 0.2283 0.2141 0.2141 0.1755 0.0463 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.23570217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78502259 PAW double counting = 1705.74026826 -1605.56442208 entropy T*S EENTRO = -0.32148601 eigenvalues EBANDS = -525.99772410 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07890526 eV energy without entropy = -38.75741925 energy(sigma->0) = -38.97174326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.1151562E-03 (-0.1970760E-03) number of electron 63.9999972 magnetization augmentation part -0.5529472 magnetization Broyden mixing: rms(total) = 0.16762E-01 rms(broyden)= 0.16561E-01 rms(prec ) = 0.22524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7109 4.9541 3.0188 1.9999 1.5919 1.1897 1.1897 0.8720 0.8720 0.6202 0.6202 0.3276 0.3276 0.5377 0.5377 0.3346 0.3346 0.3777 0.3777 0.3812 0.3812 0.3162 0.2283 0.2141 0.2141 0.0463 0.1755 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.22628808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78434774 PAW double counting = 1705.83949283 -1605.66285826 entropy T*S EENTRO = -0.31649328 eigenvalues EBANDS = -526.01212933 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07879011 eV energy without entropy = -38.76229683 energy(sigma->0) = -38.97329235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) :-0.3841890E-03 (-0.1288986E-04) number of electron 63.9999972 magnetization augmentation part -0.5562934 magnetization Broyden mixing: rms(total) = 0.38980E-02 rms(broyden)= 0.38908E-02 rms(prec ) = 0.51785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7174 5.0583 2.9988 1.8671 1.8671 1.0037 1.0037 0.9901 0.9901 0.7209 0.7209 0.3276 0.3276 0.5454 0.5454 0.5008 0.5008 0.3346 0.3346 0.3919 0.3716 0.3716 0.3145 0.2283 0.2141 0.2141 0.0463 0.1755 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.23791432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78490499 PAW double counting = 1705.75481105 -1605.57820002 entropy T*S EENTRO = -0.31778164 eigenvalues EBANDS = -526.00013261 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07917429 eV energy without entropy = -38.76139265 energy(sigma->0) = -38.97324708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.4565087E-04 (-0.8745672E-05) number of electron 63.9999972 magnetization augmentation part -0.5536647 magnetization Broyden mixing: rms(total) = 0.17426E-01 rms(broyden)= 0.17418E-01 rms(prec ) = 0.23538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 5.0752 3.0769 2.0254 2.0254 1.2890 1.2890 0.9319 0.9319 0.7841 0.7841 0.3276 0.3276 0.6041 0.6041 0.5474 0.5474 0.3346 0.3346 0.4014 0.4014 0.3740 0.3740 0.3151 0.2283 0.2141 0.2141 0.0463 0.1755 0.1179 0.1179 0.1341 0.1246 0.1246 0.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.23184618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78459770 PAW double counting = 1705.71051364 -1605.53385127 entropy T*S EENTRO = -0.31656714 eigenvalues EBANDS = -526.00720496 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07921995 eV energy without entropy = -38.76265281 energy(sigma->0) = -38.97369757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 265 total energy-change (2. order) : 0.9752963E-05 (-0.2054517E-05) number of electron 63.9999972 magnetization augmentation part -0.5536647 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.13085318 -Hartree energ DENC = -1293.23542458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78460179 PAW double counting = 1705.64964954 -1605.47316115 entropy T*S EENTRO = -0.31706257 eigenvalues EBANDS = -526.00295146 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07921019 eV energy without entropy = -38.76214762 energy(sigma->0) = -38.97352267 -------------------------------------------------------------------------------------------------------- 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 -73.8391 2 -74.0358 3 -74.1438 4 -96.2440 5 -95.8703 6 -96.0824 7 -95.5765 8 -94.7876 9 -95.6966 10 -79.0239 11 -39.9604 12 -40.6869 13 -39.8705 14 -40.7789 15 -40.0339 16 -40.3312 17 -40.3538 18 -40.8669 19 -40.3734 20 -42.9363 21 -40.8046 22 -40.9307 23 -40.9261 24 -40.3223 25 -41.0051 26 -40.7683 27 -41.0405 28 -40.5949 29 -41.0175 E-fermi : -4.8696 XC(G=0): -3.1454 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7663 2.00000 2 -16.5766 2.00000 3 -16.3710 2.00000 4 -16.3508 2.00000 5 -13.0039 2.00000 6 -11.7528 2.00000 7 -11.6476 2.00000 8 -11.5846 2.00000 9 -11.5798 2.00000 10 -11.0085 2.00000 11 -7.2732 2.00000 12 -7.1706 2.00000 13 -6.6098 2.00000 14 -6.5633 2.00000 15 -6.4322 2.00000 16 -6.3449 2.00000 17 -5.9848 2.00000 18 -5.6839 2.00000 19 -5.5655 2.00001 20 -5.3898 2.00146 21 -5.3146 2.00722 22 -5.2313 2.02820 23 -5.1677 2.05611 24 -5.0750 2.05545 25 -5.0487 2.02127 26 -5.0131 1.93178 27 -4.9885 1.83504 28 -4.9744 1.76645 29 -4.9355 1.52617 30 -4.9162 1.38317 31 -4.8972 1.23110 32 -4.8879 1.15460 33 -4.8579 0.90157 34 -4.8478 0.81688 35 -4.8284 0.65950 36 -4.8103 0.52225 37 -4.7723 0.27520 38 -4.7513 0.16781 39 -4.6527 -0.06360 40 -4.6181 -0.07061 41 -4.5383 -0.04097 42 -4.4309 -0.00816 43 -4.3330 -0.00098 44 -4.2541 -0.00012 45 -4.1810 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000 16.715 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.354 0.002 0.001 -10.200 0.002 0.001 0.001 0.001 0.002 -7.356 0.004 0.002 -10.203 0.006 0.000 0.000 0.001 0.004 -7.338 0.001 0.006 -10.175 0.001 0.001 -10.200 0.002 0.001 -13.501 0.004 0.002 -0.002 -0.002 0.002 -10.203 0.006 0.004 -13.504 0.009 0.000 0.000 0.001 0.006 -10.175 0.002 0.009 -13.463 total augmentation occupancy for first ion, spin component: 1 2.802 -0.459 -0.074 0.240 -0.002 0.013 -0.032 -0.000 -0.459 0.185 0.096 -0.317 0.005 -0.012 0.031 -0.001 -0.074 0.096 1.100 -0.046 0.057 -0.048 0.029 -0.023 0.240 -0.317 -0.046 1.174 0.014 0.029 -0.090 0.010 -0.002 0.005 0.057 0.014 1.279 -0.023 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------------------------------------------------------------------------------------- Total -26.3022875 -24.7192917 -26.7217489 4.3605568 7.0776812 0.8400852 in kB -19.5096893 -18.3355040 -19.8208242 3.2344376 5.2498613 0.6231322 external PRESSURE = -19.2220058 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 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1.500333 -1.111562 7.18918 4.91874 5.22169 0.616916 -0.735184 -0.355089 1.24366 3.79365 9.28599 -0.622626 -0.302665 -1.183607 3.77788 0.73726 5.89771 1.379241 0.927482 -1.002994 6.50623 1.45172 10.04038 -0.811141 -0.385031 -0.341104 2.89963 0.11025 9.79600 -1.205778 0.139805 -2.072673 11.95638 1.39676 7.02406 -3.811691 -6.304955 -4.834178 0.43107 9.11783 3.96616 1.811495 -1.932620 -0.791692 2.06465 5.43257 4.66729 -0.260944 0.209326 0.021892 1.33344 7.51134 3.68972 -1.069873 1.650048 0.479715 7.59243 7.87856 2.09960 -0.052013 -0.035056 0.078634 5.12454 1.62336 4.78057 -1.621248 -1.120025 1.469240 12.62634 10.75694 9.75558 -0.114441 -0.822118 -0.668224 1.69848 9.66886 0.70241 -0.153407 0.048604 0.400026 4.10556 8.93489 4.06367 -0.402770 0.207691 0.014579 4.46864 6.61796 8.84970 0.313121 0.083956 0.013045 10.08637 9.09938 10.00044 0.209504 0.378104 -0.113881 14.90197 3.83115 6.42530 0.625561 0.013341 0.952836 12.45866 2.36557 7.62230 3.597434 6.626313 3.586405 10.06548 3.77267 5.56802 0.143487 -0.660374 -0.214962 11.75270 2.19722 4.43632 0.175340 -0.656792 1.019745 0.46670 10.87403 9.02388 1.342017 1.911923 -2.789888 12.29779 4.21949 9.34768 0.374662 -0.074491 -0.042081 13.31014 9.36006 8.26354 0.886474 -0.942705 1.758932 7.45373 9.76148 8.87445 -0.487680 -2.054317 0.096426 6.87159 7.91101 8.83995 0.195324 1.929470 0.033962 12.82115 0.08890 4.19262 -0.358630 0.955584 0.364786 8.40695 2.41725 3.77253 -0.180452 0.747005 0.526698 ----------------------------------------------------------------------------------- total drift: 0.013143 -0.009144 -0.005375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0792101928 eV energy without entropy= -38.7621476186 energy(sigma->0) = -38.97352267 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.594 0.001 2.718 2 1.137 1.565 0.000 2.703 3 1.141 1.551 0.000 2.692 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.404 6 0.948 0.468 0.001 1.416 7 0.939 0.446 0.004 1.388 8 0.923 0.661 0.059 1.642 9 0.937 0.466 0.010 1.413 10 1.324 2.535 0.000 3.859 11 0.113 0.000 0.000 0.113 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 0.191 21 0.092 0.000 0.000 0.092 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 0.093 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 10.16 0.09 22.55 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 37.786 User time (sec): 36.052 System time (sec): 1.735 Elapsed time (sec): 37.906 Maximum memory used (kb): 1229372. Average memory used (kb): N/A Minor page faults: 209527 Major page faults: 0 Voluntary context switches: 496