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 23:26:00 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 0.982 0.642- 2 0.962 0.655 0.781- 3 0.481 0.408 0.435- 4 0.082 0.317 0.775- 5 0.252 0.062 0.491- 6 0.434 0.121 0.837- 7 0.194 0.009 0.816- 8 0.797 0.116 0.585- 20 1.24 9 0.029 0.760 0.330- 10 0.135 0.456 0.389- 11 0.088 0.626 0.308- 12 0.506 0.657 0.175- 13 0.341 0.135 0.398- 14 0.841 0.897 0.813- 15 0.113 0.806 0.058- 16 0.273 0.745 0.339- 17 0.298 0.552 0.738- 18 0.672 0.758 0.833- 19 0.992 0.320 0.535- 20 0.831 0.197 0.635- 8 1.24 21 0.672 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 0.888 0.780 0.689- 26 0.497 0.813 0.740- 27 0.458 0.659 0.737- 28 0.856 0.007 0.349- 29 0.562 0.200 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) 0.075977370 0.981604210 0.641720780 0.961886190 0.654987660 0.780558630 0.480537380 0.408348670 0.435144800 0.081808610 0.316832430 0.774664720 0.251622070 0.061593910 0.491474670 0.433511510 0.121186530 0.836776110 0.194210390 0.008564050 0.816177710 0.797336230 0.116277220 0.585336860 0.029085600 0.759639480 0.330428260 0.135245650 0.456004970 0.388678180 0.088082000 0.626192020 0.308167290 0.505673590 0.656830490 0.174599730 0.341423450 0.135423210 0.398358480 0.841424390 0.896539960 0.813021940 0.112962220 0.805843630 0.058453340 0.273410410 0.744691530 0.338618090 0.297659960 0.551581790 0.737531960 0.672237370 0.758400560 0.833422070 0.992342400 0.319955670 0.535228950 0.830863210 0.196775490 0.635266830 0.672030900 0.314117020 0.463775180 0.783746040 0.182996430 0.369668360 0.031404450 0.906020770 0.752014610 0.820108590 0.351539190 0.779007330 0.887678200 0.779812930 0.688630880 0.497114450 0.813288820 0.739532430 0.458316220 0.659079730 0.736684960 0.855581360 0.006546580 0.349121210 0.562009860 0.200073320 0.314347630 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) 0.07597737 0.98160421 0.64172078 0.96188619 0.65498766 0.78055863 0.48053738 0.40834867 0.43514480 0.08180861 0.31683243 0.77466472 0.25162207 0.06159391 0.49147467 0.43351151 0.12118653 0.83677611 0.19421039 0.00856405 0.81617771 0.79733623 0.11627722 0.58533686 0.02908560 0.75963948 0.33042826 0.13524565 0.45600497 0.38867818 0.08808200 0.62619202 0.30816729 0.50567359 0.65683049 0.17459973 0.34142345 0.13542321 0.39835848 0.84142439 0.89653996 0.81302194 0.11296222 0.80584363 0.05845334 0.27341041 0.74469153 0.33861809 0.29765996 0.55158179 0.73753196 0.67223737 0.75840056 0.83342207 0.99234240 0.31995567 0.53522895 0.83086321 0.19677549 0.63526683 0.67203090 0.31411702 0.46377518 0.78374604 0.18299643 0.36966836 0.03140445 0.90602077 0.75201461 0.82010859 0.35153919 0.77900733 0.88767820 0.77981293 0.68863088 0.49711445 0.81328882 0.73953243 0.45831622 0.65907973 0.73668496 0.85558136 0.00654658 0.34912121 0.56200986 0.20007332 0.31434763 position of ions in cartesian coordinates (Angst): 1.13966055 11.77925052 7.70064936 14.42829285 7.85985192 9.36670356 7.20806070 4.90018404 5.22173760 1.22712915 3.80198916 9.29597664 3.77433105 0.73912692 5.89769604 6.50267265 1.45423836 10.04131332 2.91315585 0.10276860 9.79413252 11.96004345 1.39532664 7.02404232 0.43628400 9.11567376 3.96513912 2.02868475 5.47205964 4.66413816 1.32123000 7.51430424 3.69800748 7.58510385 7.88196588 2.09519676 5.12135175 1.62507852 4.78030176 12.62136585 10.75847952 9.75626328 1.69443330 9.67012356 0.70144008 4.10115615 8.93629836 4.06341708 4.46489940 6.61898148 8.85038352 10.08356055 9.10080672 10.00106484 14.88513600 3.83946804 6.42274740 12.46294815 2.36130588 7.62320196 10.08046350 3.76940424 5.56530216 11.75619060 2.19595716 4.43602032 0.47106675 10.87224924 9.02417532 12.30162885 4.21847028 9.34808796 13.31517300 9.35775516 8.26357056 7.45671675 9.75946584 8.87438916 6.87474330 7.90895676 8.84021952 12.83372040 0.07855896 4.18945452 8.43014790 2.40087984 3.77217156 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2427 Maximum index for augmentation-charges 4338 (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) : 0.2841486E+03 (-0.1424474E+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 = -458.55936892 -Hartree energ DENC = -1266.69732670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.56007511 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01764417 eigenvalues EBANDS = -228.83776179 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 284.14864342 eV energy without entropy = 284.13099925 energy(sigma->0) = 284.14276203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2532049E+03 (-0.2450286E+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 = -458.55936892 -Hartree energ DENC = -1266.69732670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.56007511 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02151571 eigenvalues EBANDS = -482.00347471 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.94377062 eV energy without entropy = 30.96528633 energy(sigma->0) = 30.95094252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.7440747E+02 (-0.6323487E+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 = -458.55936892 -Hartree energ DENC = -1266.69732670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.56007511 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06910789 eigenvalues EBANDS = -556.50156516 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.46369623 eV energy without entropy = -43.53280412 energy(sigma->0) = -43.48673220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1388052E+02 (-0.1034127E+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 = -458.55936892 -Hartree energ DENC = -1266.69732670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.56007511 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17863629 eigenvalues EBANDS = -570.13434175 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.34421699 eV energy without entropy = -57.16558071 energy(sigma->0) = -57.28467157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1541076E+01 (-0.1472281E+01) number of electron 63.9999984 magnetization augmentation part 0.7921069 magnetization Broyden mixing: rms(total) = 0.26137E+01 rms(broyden)= 0.26124E+01 rms(prec ) = 0.37177E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1266.69732670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.56007511 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.16631703 eigenvalues EBANDS = -571.68773677 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.88529276 eV energy without entropy = -58.71897573 energy(sigma->0) = -58.82985375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5685281E+02 (-0.6563915E+02) number of electron 64.0000014 magnetization augmentation part -2.1206356 magnetization Broyden mixing: rms(total) = 0.47568E+01 rms(broyden)= 0.47541E+01 rms(prec ) = 0.64575E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3408 0.3408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1412.35916030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.70167349 PAW double counting = 1867.93329783 -1768.68626032 entropy T*S EENTRO = 0.00037655 eigenvalues EBANDS = -490.41464778 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.73809801 eV energy without entropy = -115.73847457 energy(sigma->0) = -115.73822353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.6194376E+02 (-0.5846295E+01) number of electron 64.0000011 magnetization augmentation part -1.1069046 magnetization Broyden mixing: rms(total) = 0.28123E+01 rms(broyden)= 0.28113E+01 rms(prec ) = 0.38345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2475 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1312.53216662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.07034690 PAW double counting = 1728.78986150 -1628.83242996 entropy T*S EENTRO = 0.09264673 eigenvalues EBANDS = -524.46922114 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -53.79434007 eV energy without entropy = -53.88698680 energy(sigma->0) = -53.82522231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.7052636E+01 (-0.3386654E+01) number of electron 63.9999999 magnetization augmentation part -0.8320701 magnetization Broyden mixing: rms(total) = 0.24413E+01 rms(broyden)= 0.24409E+01 rms(prec ) = 0.33616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2723 0.3504 0.2332 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1307.34279671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.77272488 PAW double counting = 1723.79518473 -1623.79499142 entropy T*S EENTRO = 0.02882161 eigenvalues EBANDS = -522.28726989 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.74170428 eV energy without entropy = -46.77052589 energy(sigma->0) = -46.75131148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2230207E+01 (-0.5221747E+00) number of electron 64.0000000 magnetization augmentation part -1.0185663 magnetization Broyden mixing: rms(total) = 0.24336E+01 rms(broyden)= 0.24333E+01 rms(prec ) = 0.33543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3084 0.3473 0.3473 0.3065 0.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1310.26848767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.89324063 PAW double counting = 1714.61061942 -1614.64339754 entropy T*S EENTRO = 0.13319450 eigenvalues EBANDS = -517.32328942 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.51149756 eV energy without entropy = -44.64469206 energy(sigma->0) = -44.55589573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.9078447E+00 (-0.1691926E+01) number of electron 64.0000005 magnetization augmentation part -1.6368034 magnetization Broyden mixing: rms(total) = 0.30104E+01 rms(broyden)= 0.30084E+01 rms(prec ) = 0.40109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3328 0.3722 0.3722 0.3908 0.3908 0.1382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1309.43340908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.83754925 PAW double counting = 1681.75107442 -1581.80869584 entropy T*S EENTRO = -0.06363413 eigenvalues EBANDS = -516.97315996 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.60365283 eV energy without entropy = -43.54001870 energy(sigma->0) = -43.58244145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.8579305E+00 (-0.3762419E+01) number of electron 64.0000006 magnetization augmentation part -0.5172490 magnetization Broyden mixing: rms(total) = 0.23381E+01 rms(broyden)= 0.23346E+01 rms(prec ) = 0.31812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3246 0.3003 0.3003 0.4832 0.3657 0.3657 0.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.35173570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.04062660 PAW double counting = 1636.01044229 -1535.88550585 entropy T*S EENTRO = -0.16788075 eigenvalues EBANDS = -531.47829144 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.74572234 eV energy without entropy = -42.57784159 energy(sigma->0) = -42.68976209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.2345217E+01 (-0.1303298E+01) number of electron 64.0000000 magnetization augmentation part -0.7290567 magnetization Broyden mixing: rms(total) = 0.32436E+01 rms(broyden)= 0.32426E+01 rms(prec ) = 0.43858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3716 0.9433 0.3035 0.3035 0.3819 0.2744 0.2744 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.16195287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.79001865 PAW double counting = 1644.67328973 -1544.54535380 entropy T*S EENTRO = -0.05313433 eigenvalues EBANDS = -533.88042914 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -45.09093925 eV energy without entropy = -45.03780492 energy(sigma->0) = -45.07322781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.2597589E+01 (-0.3537172E+00) number of electron 64.0000005 magnetization augmentation part -0.8217246 magnetization Broyden mixing: rms(total) = 0.31532E+01 rms(broyden)= 0.31530E+01 rms(prec ) = 0.43161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3483 0.9922 0.3142 0.3142 0.3949 0.2692 0.2692 0.1162 0.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1295.58239068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.77383474 PAW double counting = 1671.14821970 -1571.01213119 entropy T*S EENTRO = 0.01804281 eigenvalues EBANDS = -528.92554855 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.49335067 eV energy without entropy = -42.51139347 energy(sigma->0) = -42.49936493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) : 0.2499565E+01 (-0.2160124E+00) number of electron 63.9999992 magnetization augmentation part -0.6468152 magnetization Broyden mixing: rms(total) = 0.22465E+01 rms(broyden)= 0.22462E+01 rms(prec ) = 0.30531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3543 1.0621 0.3428 0.3428 0.4306 0.2842 0.2842 0.1949 0.1235 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1296.23232840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.80287057 PAW double counting = 1685.86296389 -1585.72233874 entropy T*S EENTRO = -0.10271425 eigenvalues EBANDS = -525.68886150 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.99378592 eV energy without entropy = -39.89107167 energy(sigma->0) = -39.95954783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.2673311E+00 (-0.5828000E+00) number of electron 63.9999999 magnetization augmentation part -0.7217809 magnetization Broyden mixing: rms(total) = 0.17050E+01 rms(broyden)= 0.16999E+01 rms(prec ) = 0.23559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3579 1.0552 0.6277 0.3366 0.3366 0.3148 0.3148 0.2259 0.1356 0.1356 0.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1297.91689784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.78628831 PAW double counting = 1708.50578190 -1608.36032011 entropy T*S EENTRO = -0.04203937 eigenvalues EBANDS = -523.78589025 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.72645485 eV energy without entropy = -39.68441548 energy(sigma->0) = -39.71244173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.3221215E+00 (-0.3451223E+00) number of electron 63.9999989 magnetization augmentation part -0.4980380 magnetization Broyden mixing: rms(total) = 0.15072E+01 rms(broyden)= 0.15070E+01 rms(prec ) = 0.20870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3668 1.3086 0.3277 0.3277 0.4446 0.4446 0.2950 0.2950 0.2476 0.1218 0.1218 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1295.28643321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.46520337 PAW double counting = 1712.59503233 -1612.43373912 entropy T*S EENTRO = 0.01584772 eigenvalues EBANDS = -526.49110993 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.04857631 eV energy without entropy = -40.06442404 energy(sigma->0) = -40.05385889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1559677E+00 (-0.2510428E+00) number of electron 64.0000006 magnetization augmentation part -0.5226810 magnetization Broyden mixing: rms(total) = 0.16009E+01 rms(broyden)= 0.16002E+01 rms(prec ) = 0.22207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3929 1.6916 0.5395 0.5395 0.3279 0.3279 0.3097 0.3097 0.2045 0.1399 0.1399 0.1141 0.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1296.86235330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.50269350 PAW double counting = 1718.38051321 -1618.22522015 entropy T*S EENTRO = -0.03740211 eigenvalues EBANDS = -525.04939764 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.20454398 eV energy without entropy = -40.16714187 energy(sigma->0) = -40.19207661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1637881E+00 (-0.4208457E+00) number of electron 63.9999996 magnetization augmentation part -0.8321434 magnetization Broyden mixing: rms(total) = 0.18399E+01 rms(broyden)= 0.18393E+01 rms(prec ) = 0.25751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4024 1.8341 0.6009 0.6009 0.3310 0.3310 0.3217 0.3217 0.2936 0.1508 0.1261 0.1205 0.1205 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1298.40485485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.52897783 PAW double counting = 1723.71421206 -1623.56076183 entropy T*S EENTRO = -0.11831775 eigenvalues EBANDS = -523.28663383 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.04075587 eV energy without entropy = -39.92243812 energy(sigma->0) = -40.00131662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.4842939E+00 (-0.6059328E+00) number of electron 63.9999996 magnetization augmentation part -0.2026843 magnetization Broyden mixing: rms(total) = 0.14285E+01 rms(broyden)= 0.14266E+01 rms(prec ) = 0.20002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3887 1.8604 0.6172 0.6172 0.3305 0.3305 0.3069 0.3069 0.3341 0.1506 0.1506 0.1365 0.1365 0.0968 0.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.28318171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.26818267 PAW double counting = 1708.46756226 -1608.29473677 entropy T*S EENTRO = -0.07028506 eigenvalues EBANDS = -526.73062592 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.55646202 eV energy without entropy = -39.48617696 energy(sigma->0) = -39.53303367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.1695552E+00 (-0.8613929E-01) number of electron 63.9999999 magnetization augmentation part -0.2819634 magnetization Broyden mixing: rms(total) = 0.11015E+01 rms(broyden)= 0.11012E+01 rms(prec ) = 0.15239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4061 1.8924 0.7723 0.7723 0.3315 0.3315 0.3098 0.3098 0.2727 0.2727 0.2162 0.1792 0.1271 0.1271 0.1057 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.13336201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.20452943 PAW double counting = 1714.30070710 -1614.12803954 entropy T*S EENTRO = -0.13537022 eigenvalues EBANDS = -526.58199411 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.38690682 eV energy without entropy = -39.25153661 energy(sigma->0) = -39.34178342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.1878929E+00 (-0.2746470E-01) number of electron 63.9999997 magnetization augmentation part -0.3643518 magnetization Broyden mixing: rms(total) = 0.94592E+00 rms(broyden)= 0.94561E+00 rms(prec ) = 0.13159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4062 1.8743 0.8696 0.7916 0.3313 0.3313 0.3652 0.3652 0.2949 0.2949 0.2494 0.1489 0.1489 0.1312 0.1312 0.0997 0.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1295.17694238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.19148091 PAW double counting = 1712.86080477 -1612.71328347 entropy T*S EENTRO = -0.13695237 eigenvalues EBANDS = -525.31074385 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.19901388 eV energy without entropy = -39.06206151 energy(sigma->0) = -39.15336309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5927558E-01 (-0.3823445E-01) number of electron 63.9999993 magnetization augmentation part -0.3232457 magnetization Broyden mixing: rms(total) = 0.10172E+01 rms(broyden)= 0.10168E+01 rms(prec ) = 0.14327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4021 1.8705 0.8611 0.8611 0.3311 0.3311 0.4007 0.4007 0.3226 0.3226 0.2547 0.1536 0.1536 0.1423 0.1257 0.1257 0.1069 0.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.70919971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.14714258 PAW double counting = 1708.63443844 -1608.48970386 entropy T*S EENTRO = -0.14844063 eigenvalues EBANDS = -525.77914880 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.25828946 eV energy without entropy = -39.10984883 energy(sigma->0) = -39.20880925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1843617E-01 (-0.2483354E-02) number of electron 63.9999994 magnetization augmentation part -0.3003600 magnetization Broyden mixing: rms(total) = 0.10061E+01 rms(broyden)= 0.10061E+01 rms(prec ) = 0.14203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4320 1.8711 1.0595 1.0595 0.5290 0.5290 0.3311 0.3311 0.3154 0.3154 0.2450 0.2450 0.1929 0.1929 0.1283 0.1283 0.1297 0.1025 0.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.49811445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.12780708 PAW double counting = 1708.37955453 -1608.23104728 entropy T*S EENTRO = -0.14350659 eigenvalues EBANDS = -525.96116910 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.23985329 eV energy without entropy = -39.09634671 energy(sigma->0) = -39.19201777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6698825E-01 (-0.7794200E-01) number of electron 64.0000001 magnetization augmentation part -0.6395395 magnetization Broyden mixing: rms(total) = 0.13908E+01 rms(broyden)= 0.13901E+01 rms(prec ) = 0.19098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4372 2.0393 1.3774 0.7442 0.7442 0.3313 0.3313 0.4013 0.4013 0.3033 0.3033 0.2719 0.1773 0.1773 0.1638 0.1250 0.1250 0.1031 0.1155 0.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1295.12575689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.09565691 PAW double counting = 1707.38924223 -1607.24891710 entropy T*S EENTRO = -0.20147181 eigenvalues EBANDS = -525.30221739 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.30684155 eV energy without entropy = -39.10536974 energy(sigma->0) = -39.23968428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.1992233E+00 (-0.6111429E-01) number of electron 63.9999993 magnetization augmentation part -0.3515771 magnetization Broyden mixing: rms(total) = 0.61355E+00 rms(broyden)= 0.61269E+00 rms(prec ) = 0.87163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4389 2.0380 1.4964 0.8178 0.8178 0.3313 0.3313 0.4195 0.4195 0.3044 0.3044 0.2352 0.2352 0.1672 0.1672 0.1509 0.1247 0.1247 0.1199 0.1026 0.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.90203320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.99193797 PAW double counting = 1707.21917680 -1607.05807738 entropy T*S EENTRO = -0.21516465 eigenvalues EBANDS = -526.23008026 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10761822 eV energy without entropy = -38.89245357 energy(sigma->0) = -39.03589667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) : 0.2894962E-01 (-0.6214721E-02) number of electron 63.9999994 magnetization augmentation part -0.4614552 magnetization Broyden mixing: rms(total) = 0.38872E+00 rms(broyden)= 0.38856E+00 rms(prec ) = 0.55634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4489 1.9143 1.9143 0.7570 0.7570 0.3313 0.3313 0.4896 0.3822 0.3822 0.3134 0.3134 0.2485 0.2485 0.1806 0.1806 0.1458 0.1241 0.1241 0.1028 0.1151 0.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.20432429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96541140 PAW double counting = 1707.78296740 -1607.62225071 entropy T*S EENTRO = -0.25487084 eigenvalues EBANDS = -525.83222408 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07866861 eV energy without entropy = -38.82379776 energy(sigma->0) = -38.99371166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3019559E+00 (-0.7011539E-01) number of electron 64.0000004 magnetization augmentation part -0.7433853 magnetization Broyden mixing: rms(total) = 0.17274E+01 rms(broyden)= 0.17267E+01 rms(prec ) = 0.23529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4412 1.9491 1.9491 0.7848 0.7848 0.5113 0.3313 0.3313 0.4083 0.4083 0.3151 0.3151 0.2558 0.2558 0.1786 0.1786 0.1461 0.1236 0.1236 0.1029 0.1128 0.0711 0.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.66986675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94216353 PAW double counting = 1704.57106821 -1604.42146304 entropy T*S EENTRO = -0.19877963 eigenvalues EBANDS = -525.69036934 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.38062451 eV energy without entropy = -39.18184488 energy(sigma->0) = -39.31436463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) : 0.1079306E+00 (-0.2640798E-02) number of electron 64.0000004 magnetization augmentation part -0.7642475 magnetization Broyden mixing: rms(total) = 0.16499E+01 rms(broyden)= 0.16499E+01 rms(prec ) = 0.22434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4654 2.0568 2.0568 0.9499 0.9499 0.5562 0.4752 0.4752 0.3313 0.3313 0.3098 0.3098 0.2716 0.2716 0.1825 0.1825 0.1572 0.1572 0.1382 0.1254 0.1254 0.0711 0.1028 0.1158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.72394477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97070301 PAW double counting = 1704.83729499 -1604.68641482 entropy T*S EENTRO = -0.21765303 eigenvalues EBANDS = -525.53930179 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.27269390 eV energy without entropy = -39.05504086 energy(sigma->0) = -39.20014288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2065631E+00 (-0.1850033E-01) number of electron 63.9999999 magnetization augmentation part -0.7053745 magnetization Broyden mixing: rms(total) = 0.88893E+00 rms(broyden)= 0.88855E+00 rms(prec ) = 0.12037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4966 2.1512 1.6485 1.4282 1.4282 0.6544 0.3313 0.3313 0.4864 0.4864 0.4573 0.3083 0.3083 0.2589 0.2589 0.2197 0.1683 0.1683 0.1586 0.0711 0.1248 0.1248 0.1027 0.1258 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.45878181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93080204 PAW double counting = 1705.43176485 -1605.26807677 entropy T*S EENTRO = -0.30774077 eigenvalues EBANDS = -525.48072085 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06613079 eV energy without entropy = -38.75839003 energy(sigma->0) = -38.96355054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.1643257E-01 (-0.2522336E-01) number of electron 63.9999991 magnetization augmentation part -0.4822441 magnetization Broyden mixing: rms(total) = 0.21129E+00 rms(broyden)= 0.20752E+00 rms(prec ) = 0.28416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4864 2.1075 1.6559 1.4610 1.4610 0.3313 0.3313 0.5455 0.5455 0.4779 0.4779 0.3081 0.3081 0.2553 0.2553 0.2400 0.2400 0.1698 0.1698 0.1537 0.0711 0.1247 0.1247 0.1028 0.1250 0.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.62391610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85444506 PAW double counting = 1705.02074021 -1604.83750127 entropy T*S EENTRO = -0.29444194 eigenvalues EBANDS = -526.25564671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04969823 eV energy without entropy = -38.75525629 energy(sigma->0) = -38.95155092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.8280561E-01 (-0.1565380E-01) number of electron 63.9999989 magnetization augmentation part -0.5347813 magnetization Broyden mixing: rms(total) = 0.69142E+00 rms(broyden)= 0.69073E+00 rms(prec ) = 0.94321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4746 2.1371 1.6095 1.4643 1.4643 0.5658 0.5658 0.4959 0.4959 0.3313 0.3313 0.3082 0.3082 0.1012 0.2592 0.2592 0.2420 0.2420 0.1691 0.1691 0.1545 0.0711 0.1247 0.1247 0.1028 0.1255 0.1173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.01148363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85222426 PAW double counting = 1707.78587451 -1607.60511591 entropy T*S EENTRO = -0.24631364 eigenvalues EBANDS = -525.99431193 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.13250384 eV energy without entropy = -38.88619020 energy(sigma->0) = -39.05039929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) : 0.1876156E-01 (-0.3504857E-03) number of electron 63.9999989 magnetization augmentation part -0.5361044 magnetization Broyden mixing: rms(total) = 0.68077E+00 rms(broyden)= 0.68075E+00 rms(prec ) = 0.92879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4570 2.1372 1.6067 1.4654 1.4654 0.5665 0.5665 0.4960 0.4960 0.3313 0.3313 0.3082 0.3082 0.2591 0.2591 0.2417 0.2417 0.1690 0.1690 0.1546 0.1247 0.1247 0.1028 0.1256 0.1173 0.0711 0.0583 0.0411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1294.01957122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86504797 PAW double counting = 1707.78083660 -1607.60052070 entropy T*S EENTRO = -0.24834475 eigenvalues EBANDS = -525.97781269 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11374228 eV energy without entropy = -38.86539753 energy(sigma->0) = -39.03096070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.2732814E-01 (-0.8919583E-03) number of electron 63.9999990 magnetization augmentation part -0.5146597 magnetization Broyden mixing: rms(total) = 0.55339E+00 rms(broyden)= 0.55337E+00 rms(prec ) = 0.75162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4784 2.1435 1.6086 1.4621 1.4621 0.5550 0.5550 0.5042 0.5042 0.4313 0.4313 0.3313 0.3313 0.3080 0.3080 0.2911 0.2911 0.2471 0.2471 0.2233 0.1684 0.1684 0.1562 0.0711 0.1248 0.1248 0.1028 0.1260 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.90559370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86558705 PAW double counting = 1707.09995050 -1606.91987279 entropy T*S EENTRO = -0.26247861 eigenvalues EBANDS = -526.05062910 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08641414 eV energy without entropy = -38.82393553 energy(sigma->0) = -38.99892127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.2172382E-01 (-0.4668443E-02) number of electron 63.9999992 magnetization augmentation part -0.5063202 magnetization Broyden mixing: rms(total) = 0.22459E+00 rms(broyden)= 0.22413E+00 rms(prec ) = 0.29988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5178 2.2423 2.2423 1.2957 1.2957 0.8063 0.8063 0.5424 0.5424 0.3313 0.3313 0.4472 0.4472 0.4353 0.4353 0.3087 0.3087 0.2972 0.2522 0.2522 0.2383 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.74218764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84886378 PAW double counting = 1705.70375102 -1605.52617278 entropy T*S EENTRO = -0.29695089 eigenvalues EBANDS = -526.13861631 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06469032 eV energy without entropy = -38.76773943 energy(sigma->0) = -38.96570669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2165054E-01 (-0.1139386E-02) number of electron 63.9999993 magnetization augmentation part -0.4654452 magnetization Broyden mixing: rms(total) = 0.29085E+00 rms(broyden)= 0.29073E+00 rms(prec ) = 0.39699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5380 2.6050 2.0636 1.3962 1.3962 0.9229 0.7658 0.7658 0.5141 0.5141 0.3313 0.3313 0.4493 0.4493 0.3978 0.3978 0.3087 0.3087 0.3248 0.2515 0.2515 0.2358 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.39459153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80195256 PAW double counting = 1705.20285077 -1605.02547190 entropy T*S EENTRO = -0.28639325 eigenvalues EBANDS = -526.47131002 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08634086 eV energy without entropy = -38.79994760 energy(sigma->0) = -38.99087644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9784093E-03 (-0.1323189E-01) number of electron 63.9999996 magnetization augmentation part -0.5940572 magnetization Broyden mixing: rms(total) = 0.24427E+00 rms(broyden)= 0.24362E+00 rms(prec ) = 0.32764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5473 2.8996 2.2088 1.3350 1.3350 1.0819 0.6868 0.6868 0.7044 0.4691 0.4691 0.3313 0.3313 0.4551 0.4551 0.3088 0.3088 0.3565 0.3565 0.2885 0.2509 0.2509 0.2365 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.78657615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81273865 PAW double counting = 1705.35137008 -1605.18077084 entropy T*S EENTRO = -0.33148419 eigenvalues EBANDS = -526.03921932 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08731926 eV energy without entropy = -38.75583507 energy(sigma->0) = -38.97682453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4508599E-03 (-0.5390109E-02) number of electron 63.9999993 magnetization augmentation part -0.5397783 magnetization Broyden mixing: rms(total) = 0.14216E+00 rms(broyden)= 0.14182E+00 rms(prec ) = 0.19663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5701 3.0453 2.3728 1.3338 1.3338 1.0486 1.0486 0.7459 0.7459 0.3313 0.3313 0.4621 0.4621 0.5341 0.4790 0.4790 0.3088 0.3088 0.3403 0.3403 0.2953 0.2511 0.2511 0.2358 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.68411288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80316389 PAW double counting = 1706.25202142 -1606.08089128 entropy T*S EENTRO = -0.30572837 eigenvalues EBANDS = -526.15884541 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08777012 eV energy without entropy = -38.78204175 energy(sigma->0) = -38.98586067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.8218664E-02 (-0.6621923E-02) number of electron 63.9999996 magnetization augmentation part -0.5789942 magnetization Broyden mixing: rms(total) = 0.28326E+00 rms(broyden)= 0.28297E+00 rms(prec ) = 0.38699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5816 3.2591 2.3451 1.2657 1.2657 1.0791 1.0791 0.9343 0.9343 0.3313 0.3313 0.4493 0.4493 0.5548 0.5085 0.5085 0.3837 0.3837 0.3088 0.3088 0.3068 0.3068 0.2515 0.2515 0.2354 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.81155544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80845461 PAW double counting = 1705.94888724 -1605.78129738 entropy T*S EENTRO = -0.32533919 eigenvalues EBANDS = -526.02176114 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09598879 eV energy without entropy = -38.77064959 energy(sigma->0) = -38.98754239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) : 0.1032049E-01 (-0.1736965E-02) number of electron 63.9999994 magnetization augmentation part -0.5527424 magnetization Broyden mixing: rms(total) = 0.85114E-01 rms(broyden)= 0.84960E-01 rms(prec ) = 0.11507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5836 3.3833 2.2569 1.1156 1.1156 1.2253 1.2253 1.0055 1.0055 0.3313 0.3313 0.5609 0.5609 0.4488 0.4488 0.4628 0.4175 0.4175 0.3959 0.3088 0.3088 0.3100 0.3100 0.2514 0.2514 0.2354 0.1684 0.1684 0.0711 0.1559 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.74584096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80796972 PAW double counting = 1706.51025010 -1606.33924776 entropy T*S EENTRO = -0.31863718 eigenvalues EBANDS = -526.08678473 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08566830 eV energy without entropy = -38.76703112 energy(sigma->0) = -38.97945590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.5007475E-02 (-0.2696485E-03) number of electron 63.9999995 magnetization augmentation part -0.5410281 magnetization Broyden mixing: rms(total) = 0.15439E+00 rms(broyden)= 0.15437E+00 rms(prec ) = 0.21464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5974 3.3541 2.3130 1.4258 1.4258 1.1501 1.1501 0.9367 0.9367 0.6933 0.6933 0.3313 0.3313 0.4546 0.4546 0.4743 0.4743 0.4204 0.3088 0.3088 0.3742 0.3742 0.3127 0.3127 0.2514 0.2514 0.2355 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.69097878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80348358 PAW double counting = 1706.60103726 -1606.42793555 entropy T*S EENTRO = -0.31709267 eigenvalues EBANDS = -526.14581212 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09067577 eV energy without entropy = -38.77358311 energy(sigma->0) = -38.98497822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.3630140E-02 (-0.4823289E-03) number of electron 63.9999994 magnetization augmentation part -0.5504303 magnetization Broyden mixing: rms(total) = 0.37637E-01 rms(broyden)= 0.37428E-01 rms(prec ) = 0.51142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 3.6705 2.3302 1.9101 1.9101 1.2083 1.2083 0.9368 0.9368 0.7485 0.7485 0.3313 0.3313 0.4540 0.4540 0.5400 0.5018 0.5018 0.3945 0.3945 0.3088 0.3088 0.3493 0.3072 0.3072 0.2514 0.2514 0.2354 0.1684 0.1684 0.0711 0.1559 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.76229765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80760621 PAW double counting = 1707.12152349 -1606.94849395 entropy T*S EENTRO = -0.31592897 eigenvalues EBANDS = -526.07607728 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08704563 eV energy without entropy = -38.77111666 energy(sigma->0) = -38.98173597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.1996138E-02 (-0.5826661E-04) number of electron 63.9999994 magnetization augmentation part -0.5583414 magnetization Broyden mixing: rms(total) = 0.42246E-01 rms(broyden)= 0.42218E-01 rms(prec ) = 0.58142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6556 3.9093 2.3332 2.0051 2.0051 1.1752 1.1752 1.0000 1.0000 0.8398 0.8398 0.3313 0.3313 0.4535 0.4535 0.5817 0.5817 0.4889 0.4889 0.3972 0.3972 0.3088 0.3088 0.3371 0.3088 0.3088 0.2514 0.2514 0.2355 0.1684 0.1684 0.0711 0.1559 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.76730055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80481770 PAW double counting = 1707.30481085 -1607.12969046 entropy T*S EENTRO = -0.31838728 eigenvalues EBANDS = -526.06991454 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08904177 eV energy without entropy = -38.77065449 energy(sigma->0) = -38.98291268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9771787E-03 (-0.4673638E-03) number of electron 63.9999994 magnetization augmentation part -0.5576735 magnetization Broyden mixing: rms(total) = 0.78930E-01 rms(broyden)= 0.78804E-01 rms(prec ) = 0.10729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6627 4.1675 2.1535 1.8398 1.8398 1.6877 1.1520 1.1520 0.8845 0.8845 0.7885 0.7885 0.6208 0.3313 0.3313 0.4538 0.4538 0.4961 0.4961 0.3992 0.3992 0.3088 0.3088 0.3972 0.3210 0.3210 0.3070 0.2514 0.2514 0.2355 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.77653967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80312193 PAW double counting = 1707.62628100 -1607.44937514 entropy T*S EENTRO = -0.31311509 eigenvalues EBANDS = -526.06701449 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09001895 eV energy without entropy = -38.77690385 energy(sigma->0) = -38.98564725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.4968659E-03 (-0.1311411E-03) number of electron 63.9999994 magnetization augmentation part -0.5584334 magnetization Broyden mixing: rms(total) = 0.17742E-01 rms(broyden)= 0.17698E-01 rms(prec ) = 0.23099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6908 4.4635 2.3759 1.9348 1.9348 1.1824 1.1824 1.2456 1.2456 1.2053 0.8168 0.8168 0.6392 0.6392 0.3313 0.3313 0.4537 0.4537 0.4969 0.4969 0.4348 0.4008 0.4008 0.3088 0.3088 0.3197 0.3197 0.3059 0.2514 0.2514 0.2355 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.74400468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80018380 PAW double counting = 1707.31158109 -1607.13456788 entropy T*S EENTRO = -0.31652851 eigenvalues EBANDS = -526.09280842 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08952208 eV energy without entropy = -38.77299357 energy(sigma->0) = -38.98401258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.7338241E-03 (-0.9953491E-04) number of electron 63.9999994 magnetization augmentation part -0.5580135 magnetization Broyden mixing: rms(total) = 0.71066E-01 rms(broyden)= 0.71044E-01 rms(prec ) = 0.97263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7053 4.5895 2.4922 2.0331 2.0331 1.5260 1.1799 1.1799 1.1572 1.1572 0.8548 0.8548 0.6996 0.6996 0.3313 0.3313 0.4537 0.4537 0.5530 0.4914 0.4914 0.3088 0.3088 0.3973 0.3973 0.3971 0.3204 0.3204 0.3037 0.2514 0.2514 0.2355 0.1684 0.1684 0.0711 0.1559 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.73968149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79868595 PAW double counting = 1707.32365107 -1607.14686858 entropy T*S EENTRO = -0.31386165 eigenvalues EBANDS = -526.09880372 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09025591 eV energy without entropy = -38.77639426 energy(sigma->0) = -38.98563536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.8260943E-03 (-0.6447611E-04) number of electron 63.9999994 magnetization augmentation part -0.5590281 magnetization Broyden mixing: rms(total) = 0.29328E-01 rms(broyden)= 0.29306E-01 rms(prec ) = 0.40275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 4.7590 2.6389 2.1334 2.1334 1.6132 1.4912 1.1694 1.1694 0.9921 0.9002 0.9002 0.7365 0.7365 0.3313 0.3313 0.4537 0.4537 0.4978 0.4978 0.5208 0.5208 0.4008 0.4008 0.4148 0.3088 0.3088 0.3200 0.3200 0.3039 0.2514 0.2514 0.2355 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.73013111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79835389 PAW double counting = 1707.14499282 -1606.96901464 entropy T*S EENTRO = -0.31608232 eigenvalues EBANDS = -526.10417096 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08942981 eV energy without entropy = -38.77334749 energy(sigma->0) = -38.98406904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.2454039E-03 (-0.1567470E-04) number of electron 63.9999994 magnetization augmentation part -0.5544025 magnetization Broyden mixing: rms(total) = 0.17706E-01 rms(broyden)= 0.17683E-01 rms(prec ) = 0.23978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7427 4.7695 2.5896 2.2681 2.2681 1.9408 1.2910 1.2910 1.1659 1.1659 0.9328 0.9328 0.7832 0.7832 0.6456 0.6456 0.3313 0.3313 0.4537 0.4537 0.4960 0.4960 0.4970 0.3088 0.3088 0.3997 0.3997 0.4046 0.3201 0.3201 0.3037 0.2514 0.2514 0.2355 0.1684 0.1684 0.1559 0.0711 0.1248 0.1248 0.1028 0.1259 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.71356947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79753184 PAW double counting = 1707.09678478 -1606.92121186 entropy T*S EENTRO = -0.31531515 eigenvalues EBANDS = -526.12051788 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08967522 eV energy without entropy = -38.77436007 energy(sigma->0) = -38.98457017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) :-0.1633297E-03 (-0.3144758E-04) number of electron 63.9999994 magnetization augmentation part -0.5579809 magnetization Broyden mixing: rms(total) = 0.11422E-01 rms(broyden)= 0.11371E-01 rms(prec ) = 0.15444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7678 5.1493 2.9484 2.3087 2.3087 1.8321 1.8321 1.1674 1.1674 0.9264 0.9264 0.9132 0.9132 0.7986 0.7986 0.7089 0.3313 0.3313 0.4537 0.4537 0.5866 0.4958 0.4958 0.5017 0.3088 0.3088 0.3998 0.3998 0.4055 0.3202 0.3202 0.3038 0.2514 0.2514 0.2355 0.1684 0.1684 0.0711 0.1559 0.1248 0.1248 0.1028 0.1172 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.72477314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79842516 PAW double counting = 1707.08575398 -1606.91058813 entropy T*S EENTRO = -0.31725589 eigenvalues EBANDS = -526.10802303 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08983855 eV energy without entropy = -38.77258265 energy(sigma->0) = -38.98408658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) :-0.6801776E-04 (-0.2052619E-05) number of electron 63.9999994 magnetization augmentation part -0.5584771 magnetization Broyden mixing: rms(total) = 0.10115E-01 rms(broyden)= 0.10114E-01 rms(prec ) = 0.13615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7820 5.3986 3.0296 2.2368 2.2368 2.0123 2.0123 1.1678 1.1678 1.1588 0.9283 0.9283 0.8752 0.8752 0.8057 0.8057 0.3313 0.3313 0.4537 0.4537 0.5515 0.5515 0.4962 0.4962 0.3088 0.3088 0.3998 0.3998 0.4352 0.4087 0.3201 0.3201 0.3038 0.2514 0.2514 0.2355 0.1684 0.1684 0.0711 0.1559 0.1248 0.1248 0.1028 0.1172 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.73162121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79901261 PAW double counting = 1707.11106602 -1606.93607682 entropy T*S EENTRO = -0.31717169 eigenvalues EBANDS = -526.10173798 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08990656 eV energy without entropy = -38.77273487 energy(sigma->0) = -38.98418267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 265 total energy-change (2. order) :-0.6531144E-05 (-0.9114370E-05) number of electron 63.9999994 magnetization augmentation part -0.5584771 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -458.55936892 -Hartree energ DENC = -1293.73235851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79916002 PAW double counting = 1707.14854800 -1606.97344167 entropy T*S EENTRO = -0.31640155 eigenvalues EBANDS = -526.10204190 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08991309 eV energy without entropy = -38.77351154 energy(sigma->0) = -38.98444591 -------------------------------------------------------------------------------------------------------- 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 -73.8379 2 -74.0370 3 -74.1437 4 -96.2464 5 -95.8707 6 -96.0815 7 -95.5830 8 -94.7853 9 -95.6846 10 -79.0265 11 -39.9859 12 -40.6863 13 -39.8708 14 -40.7760 15 -40.0356 16 -40.3277 17 -40.3540 18 -40.8702 19 -40.3763 20 -42.9514 21 -40.8146 22 -40.9254 23 -40.9206 24 -40.3207 25 -41.0053 26 -40.7730 27 -41.0415 28 -40.5862 29 -41.0180 E-fermi : -4.8701 XC(G=0): -3.1457 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7718 2.00000 2 -16.5733 2.00000 3 -16.3710 2.00000 4 -16.3516 2.00000 5 -13.0076 2.00000 6 -11.7547 2.00000 7 -11.6487 2.00000 8 -11.5968 2.00000 9 -11.5823 2.00000 10 -11.0137 2.00000 11 -7.2691 2.00000 12 -7.1656 2.00000 13 -6.6409 2.00000 14 -6.5631 2.00000 15 -6.4343 2.00000 16 -6.3444 2.00000 17 -5.9873 2.00000 18 -5.6795 2.00000 19 -5.5605 2.00001 20 -5.3830 2.00173 21 -5.3084 2.00819 22 -5.2336 2.02751 23 -5.1715 2.05464 24 -5.0773 2.05696 25 -5.0498 2.02233 26 -5.0170 1.94282 27 -4.9893 1.83679 28 -4.9764 1.77389 29 -4.9360 1.52582 30 -4.9150 1.37031 31 -4.8979 1.23298 32 -4.8876 1.14778 33 -4.8582 0.89953 34 -4.8484 0.81799 35 -4.8274 0.64805 36 -4.8116 0.52798 37 -4.7727 0.27464 38 -4.7520 0.16899 39 -4.6530 -0.06375 40 -4.6182 -0.07056 41 -4.5345 -0.03903 42 -4.4290 -0.00780 43 -4.3347 -0.00101 44 -4.2563 -0.00013 45 -4.1807 -0.00001 46 -4.0444 -0.00000 47 -3.9255 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7717 2.00000 2 -16.5733 2.00000 3 -16.3710 2.00000 4 -16.3516 2.00000 5 -13.0075 2.00000 6 -11.7547 2.00000 7 -11.6488 2.00000 8 -11.5967 2.00000 9 -11.5823 2.00000 10 -11.0137 2.00000 11 -7.2700 2.00000 12 -7.1658 2.00000 13 -6.6411 2.00000 14 -6.5613 2.00000 15 -6.4363 2.00000 16 -6.3422 2.00000 17 -5.9906 2.00000 18 -5.6741 2.00000 19 -5.5690 2.00001 20 -5.3689 2.00238 21 -5.3294 2.00547 22 -5.2117 2.03637 23 -5.1623 2.05868 24 -5.0787 2.05809 25 -5.0585 2.03603 26 -5.0104 1.92083 27 -5.0007 1.88479 28 -4.9500 1.62063 29 -4.9177 1.39084 30 -4.9125 1.35051 31 -4.9014 1.26175 32 -4.8725 1.02103 33 -4.8666 0.97060 34 -4.8563 0.88353 35 -4.8345 0.70468 36 -4.8109 0.52275 37 -4.7717 0.26874 38 -4.7562 0.18844 39 -4.6733 -0.04669 40 -4.6321 -0.07052 41 -4.5541 -0.04800 42 -4.4243 -0.00713 43 -4.3353 -0.00103 44 -4.2536 -0.00012 45 -4.1764 -0.00001 46 -4.0463 -0.00000 47 -3.9542 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7717 2.00000 2 -16.5733 2.00000 3 -16.3710 2.00000 4 -16.3516 2.00000 5 -13.0075 2.00000 6 -11.7545 2.00000 7 -11.6489 2.00000 8 -11.5969 2.00000 9 -11.5822 2.00000 10 -11.0137 2.00000 11 -7.2690 2.00000 12 -7.1657 2.00000 13 -6.6404 2.00000 14 -6.5630 2.00000 15 -6.4343 2.00000 16 -6.3438 2.00000 17 -5.9870 2.00000 18 -5.6809 2.00000 19 -5.5609 2.00001 20 -5.3836 2.00170 21 -5.3093 2.00807 22 -5.2125 2.03604 23 -5.1442 2.06557 24 -5.1152 2.07092 25 -5.0755 2.05550 26 -5.0294 1.97852 27 -4.9836 1.80994 28 -4.9501 1.62103 29 -4.9402 1.55509 30 -4.9311 1.49101 31 -4.9063 1.30129 32 -4.8833 1.11218 33 -4.8547 0.87030 34 -4.8367 0.72184 35 -4.8286 0.65762 36 -4.7904 0.38175 37 -4.7693 0.25544 38 -4.7546 0.18071 39 -4.6509 -0.06486 40 -4.6192 -0.07066 41 -4.5398 -0.04142 42 -4.4305 -0.00802 43 -4.3375 -0.00109 44 -4.2569 -0.00013 45 -4.1817 -0.00001 46 -4.0478 -0.00000 47 -3.9589 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7716 2.00000 2 -16.5732 2.00000 3 -16.3710 2.00000 4 -16.3516 2.00000 5 -13.0075 2.00000 6 -11.7545 2.00000 7 -11.6490 2.00000 8 -11.5967 2.00000 9 -11.5822 2.00000 10 -11.0137 2.00000 11 -7.2698 2.00000 12 -7.1658 2.00000 13 -6.6406 2.00000 14 -6.5613 2.00000 15 -6.4362 2.00000 16 -6.3417 2.00000 17 -5.9904 2.00000 18 -5.6753 2.00000 19 -5.5695 2.00001 20 -5.3665 2.00250 21 -5.3293 2.00548 22 -5.1763 2.05248 23 -5.1595 2.05986 24 -5.1198 2.07074 25 -5.0762 2.05607 26 -5.0326 1.98649 27 -4.9621 1.69503 28 -4.9535 1.64273 29 -4.9224 1.42687 30 -4.9169 1.38484 31 -4.9015 1.26264 32 -4.8786 1.07217 33 -4.8597 0.91290 34 -4.8502 0.83325 35 -4.8283 0.65481 36 -4.8052 0.48201 37 -4.7640 0.22762 38 -4.7568 0.19139 39 -4.6716 -0.04857 40 -4.6325 -0.07047 41 -4.5585 -0.05006 42 -4.4248 -0.00720 43 -4.3382 -0.00110 44 -4.2539 -0.00012 45 -4.1772 -0.00001 46 -4.0511 -0.00000 47 -3.9412 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000 16.715 20.074 -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 -10.202 0.005 0.000 0.000 0.001 0.004 -7.338 0.001 0.005 -10.175 0.001 0.001 -10.200 0.002 0.001 -13.500 0.004 0.002 -0.002 -0.002 0.002 -10.202 0.005 0.004 -13.504 0.008 0.000 0.000 0.001 0.005 -10.175 0.002 0.008 -13.463 total augmentation occupancy for first ion, spin component: 1 2.801 -0.458 -0.076 0.239 -0.002 0.013 -0.032 -0.000 -0.458 0.184 0.098 -0.316 0.005 -0.012 0.031 -0.001 -0.076 0.098 1.102 -0.048 0.056 -0.049 0.029 -0.023 0.239 -0.316 -0.048 1.173 0.010 0.030 -0.090 0.010 -0.002 0.005 0.056 0.010 1.276 -0.023 0.010 -0.058 0.013 -0.012 -0.049 0.030 -0.023 0.003 -0.004 0.002 -0.032 0.031 0.029 -0.090 0.010 -0.004 0.009 -0.001 -0.000 -0.001 -0.023 0.010 -0.058 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 -236.75165 98.57506 -320.38487 3.85820 -56.31306 9.50837 Hartree 355.07581 659.23935 278.93702 -4.53947 -55.07458 -1.61945 E(xc) -195.18584 -195.39446 -195.19685 -0.10383 -0.37312 -0.04214 Local -752.88604 -1385.98858 -588.78627 -5.36069 109.43571 -12.36262 n-local 165.78834 172.10776 164.27403 3.21691 4.70209 1.56817 augment -33.36576 -34.15302 -32.85749 -0.63675 -0.47820 -0.17990 Kinetic 665.23820 655.29744 661.71071 7.89069 5.33190 3.96950 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.6176554 -24.8471572 -26.8344259 4.3250615 7.2307392 0.8419362 in kB -19.7436130 -18.4303482 -19.9044023 3.2081091 5.3633919 0.6245051 external PRESSURE = -19.3594545 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 ----------------------------------------------------------------------------------------------- 0.147E+02 0.161E+01 0.186E+02 -.141E+02 0.103E+01 -.274E+02 -.233E-01 -.397E+01 0.135E+02 -.180E-02 -.299E-02 -.154E-02 0.174E+02 0.201E+02 -.235E+02 -.155E+02 -.226E+02 0.260E+02 -.301E+01 0.407E+01 -.358E+01 -.692E-02 0.419E-02 -.108E-02 -.149E+02 -.135E+02 0.851E+01 0.143E+02 0.144E+02 -.816E+01 0.126E+01 -.171E+01 -.707E+00 0.613E-02 -.875E-03 0.887E-02 0.179E-02 -.129E+02 -.242E+02 0.777E+00 0.133E+02 0.261E+02 -.142E+01 -.753E+00 -.299E+01 0.311E-02 0.728E-03 0.132E-02 -.265E+02 0.314E+01 0.224E+02 0.226E+02 -.526E+01 -.207E+02 0.523E+01 0.303E+01 -.272E+01 0.173E-01 0.112E-01 -.359E-02 -.235E+02 -.451E+01 -.165E+02 0.250E+02 0.523E+01 0.173E+02 -.240E+01 -.112E+01 -.113E+01 0.704E-02 0.104E-01 -.971E-02 -.300E+02 0.173E+01 -.427E+02 0.303E+02 -.239E+01 0.458E+02 -.151E+01 0.810E+00 -.522E+01 -.424E-03 -.118E-02 -.322E-02 0.378E+02 0.261E+02 0.169E+02 -.399E+02 -.292E+02 -.137E+02 -.179E+01 -.321E+01 -.804E+01 -.134E-01 0.197E-02 -.637E-02 0.212E+02 -.131E+02 0.198E+02 -.237E+02 0.156E+02 -.186E+02 0.431E+01 -.439E+01 -.196E+01 -.789E-02 0.878E-02 0.189E-02 -.932E+01 0.133E+02 0.225E+02 0.100E+02 -.139E+02 -.224E+02 -.100E+01 0.799E+00 -.629E-01 0.338E-01 -.835E-02 0.444E-02 -.220E+01 0.355E+01 0.115E+02 0.204E+01 -.344E+01 -.112E+02 -.856E+00 0.146E+01 0.226E+00 -.130E-02 0.561E-02 -.282E-02 -.306E+01 -.150E+01 0.251E+01 0.300E+01 0.146E+01 -.244E+01 0.185E-02 0.145E-01 -.808E-02 0.297E-03 -.666E-02 0.736E-02 -.133E+02 -.343E+01 0.128E+02 0.126E+02 0.296E+01 -.121E+02 -.943E+00 -.654E+00 0.796E+00 0.814E-02 0.982E-02 0.145E-02 0.971E+01 -.326E+01 -.902E+01 -.983E+01 0.251E+01 0.850E+01 0.423E-02 -.635E-01 -.142E+00 -.380E-03 -.773E-03 -.422E-03 -.193E+01 0.251E+00 -.611E+00 0.181E+01 -.247E+00 0.931E+00 -.338E-01 0.407E-01 0.814E-01 -.345E-03 0.446E-03 -.108E-02 -.911E+01 -.115E+01 0.402E+01 0.879E+01 0.125E+01 -.403E+01 -.923E-01 0.108E+00 0.227E-01 0.491E-02 -.153E-02 0.213E-02 -.436E+01 -.419E+00 -.419E+01 0.464E+01 0.525E+00 0.418E+01 0.293E-01 -.221E-01 0.295E-01 0.539E-02 -.206E-02 -.468E-02 0.355E+01 0.193E+01 -.391E+01 -.335E+01 -.162E+01 0.380E+01 0.101E-01 0.661E-01 -.662E-02 0.561E-04 -.109E-02 -.196E-02 0.685E+01 -.118E+01 0.443E+01 -.631E+01 0.127E+01 -.372E+01 0.722E-01 -.674E-01 0.222E+00 -.352E-02 -.193E-02 0.981E-03 -.205E+01 -.176E+02 -.124E+02 0.758E+01 0.280E+02 0.184E+02 -.190E+01 -.377E+01 -.241E+01 -.361E-02 -.566E-03 -.212E-02 -.616E+00 -.417E+01 0.171E+01 0.695E+00 0.364E+01 -.196E+01 0.815E-01 -.146E+00 0.297E-01 -.199E-01 0.866E-02 -.143E-02 0.340E+01 -.285E+01 0.122E+02 -.329E+01 0.233E+01 -.115E+02 0.594E-01 -.123E+00 0.308E+00 -.440E-02 0.146E-02 0.353E-03 0.120E+02 0.120E+02 -.212E+02 -.111E+02 -.107E+02 0.191E+02 0.452E+00 0.578E+00 -.692E+00 -.140E-02 -.145E-02 -.186E-03 0.754E+01 -.302E+01 -.696E+01 -.720E+01 0.302E+01 0.693E+01 0.562E-01 -.794E-01 -.853E-02 -.334E-02 0.944E-03 -.107E-02 0.151E+02 -.337E+01 0.808E+01 -.144E+02 0.256E+01 -.660E+01 0.170E+00 -.144E+00 0.267E+00 -.305E-03 -.175E-02 0.963E-03 -.403E+01 -.217E+01 -.868E+00 0.366E+01 0.419E+00 0.946E+00 -.119E+00 -.310E+00 0.218E-01 0.749E-03 -.260E-02 -.350E-02 -.302E+01 0.442E+01 -.248E+01 0.316E+01 -.284E+01 0.251E+01 0.593E-01 0.361E+00 0.144E-01 0.224E-02 -.503E-02 -.656E-02 0.414E+01 0.350E+01 0.906E+01 -.446E+01 -.269E+01 -.879E+01 -.283E-01 0.118E+00 0.829E-01 -.228E-02 0.649E-03 0.717E-04 -.232E+01 0.536E+01 0.772E+01 0.217E+01 -.469E+01 -.725E+01 -.299E-01 0.545E-01 0.438E-01 -.763E-02 0.159E-01 0.992E-02 ----------------------------------------------------------------------------------------------- 0.336E+01 0.897E+01 0.141E+02 -.400E-14 0.000E+00 0.151E-13 -.336E+01 -.901E+01 -.141E+02 0.102E-01 0.419E-01 -.116E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.13966 11.77925 7.70065 0.557161 -1.330104 4.684345 14.42829 7.85985 9.36670 -1.067051 1.502028 -1.113006 7.20806 4.90018 5.22174 0.628412 -0.744258 -0.351101 1.22713 3.80199 9.29598 -0.636155 -0.279354 -1.170517 3.77433 0.73913 5.89770 1.377858 0.919540 -0.999034 6.50267 1.45424 10.04131 -0.825059 -0.389128 -0.340326 2.91316 0.10277 9.79413 -1.186872 0.148143 -2.038902 11.96004 1.39533 7.02404 -3.842909 -6.349457 -4.880323 0.43628 9.11567 3.96514 1.773171 -1.889509 -0.767675 2.02868 5.47206 4.66414 -0.274199 0.252890 0.004442 1.32123 7.51430 3.69801 -1.016194 1.577475 0.468625 7.58510 7.88197 2.09520 -0.050902 -0.033358 0.075740 5.12135 1.62508 4.78030 -1.619787 -1.118716 1.470181 12.62137 10.75848 9.75626 -0.118768 -0.814794 -0.659577 1.69443 9.67012 0.70144 -0.150636 0.045090 0.399978 4.10116 8.93630 4.06342 -0.410804 0.206079 0.014353 4.46490 6.61898 8.85038 0.310043 0.081822 0.013471 10.08356 9.10081 10.00106 0.210517 0.380217 -0.115889 14.88514 3.83947 6.42275 0.616586 0.015200 0.938011 12.46295 2.36131 7.62320 3.631524 6.671026 3.631394 10.08046 3.76940 5.56530 0.139979 -0.661857 -0.217097 11.75619 2.19596 4.43602 0.165037 -0.633984 1.028895 0.47107 10.87225 9.02418 1.327807 1.924729 -2.801357 12.30163 4.21847 9.34809 0.390339 -0.075534 -0.039946 13.31517 9.35776 8.26357 0.890957 -0.956938 1.751801 7.45672 9.75947 8.87439 -0.485478 -2.060853 0.096894 6.87474 7.90896 8.84022 0.199329 1.934735 0.033314 12.83372 0.07856 4.18945 -0.349185 0.932563 0.359999 8.43015 2.40088 3.77217 -0.184720 0.746309 0.523305 ----------------------------------------------------------------------------------- total drift: 0.007910 -0.001062 0.005067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0899130948 eV energy without entropy= -38.7735115427 energy(sigma->0) = -38.98444591 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.566 0.000 2.704 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 0.469 0.001 1.417 7 0.939 0.445 0.004 1.389 8 0.923 0.661 0.059 1.644 9 0.936 0.468 0.010 1.415 10 1.324 2.527 0.000 3.851 11 0.113 0.000 0.000 0.114 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 0.101 0.000 0.000 0.101 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 0.190 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 0.093 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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): 46.087 User time (sec): 43.976 System time (sec): 2.111 Elapsed time (sec): 46.203 Maximum memory used (kb): 1249708. Average memory used (kb): N/A Minor page faults: 227742 Major page faults: 0 Voluntary context switches: 574