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 2024.08.31 06:02:33 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.32 0.73 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 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 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 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 = 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 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 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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!!) 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 0.930 0.527 0.107- 19 2.31 14 2.39 3 2.43 2 0.849 0.233 0.428- 4 2.34 13 2.38 20 2.42 3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43 4 0.092 0.283 0.334- 18 2.29 2 2.34 7 2.35 8 2.63 5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.37 6 0.956 0.421 0.518- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.62 7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38 8 0.199 0.406 0.390- 3 2.31 6 2.33 22 2.38 4 2.63 18 2.63 9 0.832 0.545 0.524- 11 2.36 27 2.36 6 2.62 10 0.772 0.243 0.882- 5 2.37 28 2.38 12 2.40 31 2.46 11 0.063 0.510 0.653- 16 2.36 9 2.36 25 2.41 6 2.42 12 0.014 0.205 0.760- 26 2.34 10 2.40 15 2.52 13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40 14 0.863 0.443 0.955- 16 2.33 5 2.34 32 2.35 1 2.39 15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.52 16 0.098 0.434 0.819- 14 2.33 30 2.35 11 2.36 15 2.38 17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.50 18 0.363 0.290 0.421- 4 2.29 29 2.32 20 2.34 8 2.63 19 0.691 0.483 0.208- 17 2.30 1 2.31 24 2.34 20 0.642 0.312 0.341- 23 2.34 18 2.34 2 2.42 24 2.42 21 0.326 0.316 0.011- 7 2.34 26 2.35 30 2.38 23 2.38 22 0.434 0.439 0.521- 24 2.37 8 2.38 29 2.44 27 2.48 25 2.48 23 0.562 0.347 0.142- 20 2.34 5 2.34 21 2.38 17 2.50 24 0.692 0.429 0.401- 19 2.34 22 2.37 6 2.39 20 2.42 25 0.317 0.555 0.550- 35 1.77 11 2.41 22 2.48 27 2.56 26 0.273 0.231 0.864- 12 2.34 21 2.35 28 2.40 15 2.50 27 0.599 0.517 0.657- 35 1.67 32 2.36 9 2.36 22 2.48 25 2.56 28 0.538 0.208 0.752- 10 2.38 26 2.40 31 2.52 29 0.396 0.329 0.623- 18 2.32 15 2.33 31 2.37 22 2.44 30 0.368 0.425 0.920- 32 2.32 17 2.33 16 2.35 21 2.38 31 0.668 0.325 0.727- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.52 32 0.630 0.435 0.815- 30 2.32 14 2.35 27 2.36 31 2.38 33 0.655 0.707 0.623- 34 0.76 34 0.677 0.721 0.559- 33 0.76 35 0.457 0.580 0.673- 27 1.67 25 1.77 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 2.5659458966 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The overall 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 : 1632.9616 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 position of ions in fractional coordinates (direct lattice) 0.929600180 0.527359520 0.106881720 0.849385040 0.233026470 0.427702500 0.136235630 0.447796630 0.195864660 0.092120760 0.283149880 0.333965620 0.817764950 0.331845340 0.026890760 0.956413940 0.420998620 0.517985020 0.081674980 0.333059550 0.137201030 0.198829710 0.406433010 0.390262680 0.831925990 0.545009590 0.524126890 0.771824490 0.243199000 0.881756060 0.063259730 0.509874790 0.652782940 0.013908120 0.205281620 0.759682490 0.901970970 0.309808440 0.593262070 0.863363180 0.442698400 0.955453500 0.138723690 0.323186350 0.736886040 0.097792640 0.434156810 0.819385550 0.422316660 0.460729520 0.121862560 0.363292560 0.290139620 0.421427010 0.690537000 0.482511550 0.208299980 0.641575510 0.312463210 0.341113980 0.325992730 0.316448390 0.010745570 0.433717320 0.438611570 0.520942640 0.562305250 0.346512970 0.142195080 0.692167000 0.429350780 0.401399700 0.317304330 0.555386070 0.550156760 0.273466690 0.230960110 0.864372610 0.598820520 0.516668340 0.656892280 0.537916940 0.208348680 0.752495330 0.396118310 0.328945880 0.622670500 0.367778290 0.425488690 0.920435290 0.668378130 0.325286780 0.726534230 0.630204680 0.435233300 0.815209700 0.655349180 0.707193470 0.623147820 0.676698430 0.721009600 0.559331980 0.456726720 0.580499580 0.672569680 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 30 30 31 31 32 32 33 33 34 34 35 35 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.050856681 0.046137123 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 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105 number of dos NEDOS = 301 number of ions NIONS = 35 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 207360 max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445 dimension x,y,z NGX = 40 NGY = 96 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108 support grid NGXF= 80 NGYF= 192 NGZF= 108 ions per type = 32 2 1 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.134E-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 = 28.09 1.00 16.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 136.0000 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 = 0.24E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 46.66 314.85 Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122 Thomas-Fermi vector in A = 1.802956 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 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 37 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 : 1632.96 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.92960018 0.52735952 0.10688172 0.84938504 0.23302647 0.42770250 0.13623563 0.44779663 0.19586466 0.09212076 0.28314988 0.33396562 0.81776495 0.33184534 0.02689076 0.95641394 0.42099862 0.51798502 0.08167498 0.33305955 0.13720103 0.19882971 0.40643301 0.39026268 0.83192599 0.54500959 0.52412689 0.77182449 0.24319900 0.88175606 0.06325973 0.50987479 0.65278294 0.01390812 0.20528162 0.75968249 0.90197097 0.30980844 0.59326207 0.86336318 0.44269840 0.95545350 0.13872369 0.32318635 0.73688604 0.09779264 0.43415681 0.81938555 0.42231666 0.46072952 0.12186256 0.36329256 0.29013962 0.42142701 0.69053700 0.48251155 0.20829998 0.64157551 0.31246321 0.34111398 0.32599273 0.31644839 0.01074557 0.43371732 0.43861157 0.52094264 0.56230525 0.34651297 0.14219508 0.69216700 0.42935078 0.40139970 0.31730433 0.55538607 0.55015676 0.27346669 0.23096011 0.86437261 0.59882052 0.51666834 0.65689228 0.53791694 0.20834868 0.75249533 0.39611831 0.32894588 0.62267050 0.36777829 0.42548869 0.92043529 0.66837813 0.32528678 0.72653423 0.63020468 0.43523330 0.81520970 0.65534918 0.70719347 0.62314782 0.67669843 0.72100960 0.55933198 0.45672672 0.58049958 0.67256968 position of ions in cartesian coordinates (Angst): 7.12361914 10.36952298 1.15830499 6.50892250 4.58202278 4.63512320 1.04398726 8.80506992 2.12263625 0.70593060 5.56760441 3.61927226 6.26661459 6.52510810 0.29142216 7.32909566 8.27813796 5.61353834 0.62588354 6.54898324 1.48688323 1.52365195 7.99173292 4.22937813 6.37513205 10.71657807 5.68009938 5.91456825 4.78204626 9.55581968 0.48476564 10.02571898 7.07437844 0.10657931 4.03647302 8.23287666 6.91189374 6.09179434 6.42933530 6.61603838 8.70482291 10.35449800 1.06305351 6.35484552 7.98582561 0.74939478 8.53686877 8.87989425 3.23625480 9.05937062 1.32065625 2.78394722 5.70504436 4.56711408 5.29165408 9.48767286 2.25740104 4.91645729 6.14399534 3.69674089 2.49811489 6.22235634 0.11645254 3.32361919 8.62446316 5.64559083 4.30900136 6.81351918 1.54100505 5.30414494 8.44236732 4.35007291 2.43153481 10.92061183 5.96219185 2.09560259 4.54139174 9.36743071 4.58882153 10.15930124 7.11891243 4.12211130 4.09678093 8.15498754 3.03549422 6.46809573 6.74804210 2.81832181 8.36642666 9.97499655 5.12184845 6.39614648 7.87364035 4.82932148 8.55803590 8.83463947 5.02200630 13.90561592 6.75321494 5.18560774 14.17728387 6.06162609 3.49994253 11.41442129 7.28881249 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632 maximum and minimum number of plane-waves per node : 29735 29568 maximum number of plane-waves: 29735 maximum index in each direction: IXMAX= 12 IYMAX= 32 IZMAX= 17 IXMIN= -12 IYMIN= -32 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 254495. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3163. kBytes fftplans : 19938. kBytes grid : 66726. kBytes one-center: 215. kBytes wavefun : 134453. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 65 NGZ = 35 (NGX = 80 NGY =192 NGZ =108) gives a total of 56875 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 136.0000000 magnetization 35.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1353 Maximum index for augmentation-charges 1473 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.151 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) : 0.5983689E+03 (-0.3890917E+04) number of electron 136.0000000 magnetization 35.0000000 augmentation part 136.0000000 magnetization 35.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12243.71324098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -264.20080602 PAW double counting = 3167.08814863 -2605.71786812 entropy T*S EENTRO = -0.00301837 eigenvalues EBANDS = -196.99048555 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 598.36891906 eV energy without entropy = 598.37193743 energy(sigma->0) = 598.36992519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2253 total energy-change (2. order) :-0.6877003E+03 (-0.6532660E+03) number of electron 136.0000000 magnetization 35.0000000 augmentation part 136.0000000 magnetization 35.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12243.71324098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -264.20080602 PAW double counting = 3167.08814863 -2605.71786812 entropy T*S EENTRO = 0.00012710 eigenvalues EBANDS = -884.69395330 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33140322 eV energy without entropy = -89.33153032 energy(sigma->0) = -89.33144559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2109 total energy-change (2. order) :-0.7336223E+02 (-0.7159125E+02) number of electron 136.0000000 magnetization 35.0000000 augmentation part 136.0000000 magnetization 35.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12243.71324098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -264.20080602 PAW double counting = 3167.08814863 -2605.71786812 entropy T*S EENTRO = -0.02524317 eigenvalues EBANDS = -958.03081323 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -162.69363342 eV energy without entropy = -162.66839025 energy(sigma->0) = -162.68521903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2217 total energy-change (2. order) :-0.3005758E+01 (-0.2986707E+01) number of electron 136.0000000 magnetization 35.0000000 augmentation part 136.0000000 magnetization 35.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12243.71324098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -264.20080602 PAW double counting = 3167.08814863 -2605.71786812 entropy T*S EENTRO = -0.02735497 eigenvalues EBANDS = -961.03445970 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -165.69939169 eV energy without entropy = -165.67203672 energy(sigma->0) = -165.69027337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2370 total energy-change (2. order) :-0.1479188E+00 (-0.1478338E+00) number of electron 135.9999986 magnetization 30.2900037 augmentation part -6.9905413 magnetization 27.1131034 Broyden mixing: rms(total) = 0.25371E+01 rms(broyden)= 0.25369E+01 rms(prec ) = 0.26755E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12243.71324098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -264.20080602 PAW double counting = 3167.08814863 -2605.71786812 entropy T*S EENTRO = -0.02739596 eigenvalues EBANDS = -961.18233754 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -165.84731051 eV energy without entropy = -165.81991456 energy(sigma->0) = -165.83817853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.1966585E+05 (-0.1887852E+05) number of electron 136.0000030 magnetization 30.2195707 augmentation part -6.6958140 magnetization 11.7958600 Broyden mixing: rms(total) = 0.11088E+02 rms(broyden)= 0.10926E+02 rms(prec ) = 0.11528E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0212 0.0212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12352.70342449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -246.00522519 PAW double counting = 6208.40518476 -5650.10428359 entropy T*S EENTRO = 0.01035007 eigenvalues EBANDS = -20533.20909655 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -19831.70030551 eV energy without entropy = -19831.71065559 energy(sigma->0) = -19831.70375554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1902 total energy-change (2. order) : 0.1972352E+05 (-0.7541937E+03) number of electron 135.9999984 magnetization 28.7602951 augmentation part -6.8628379 magnetization 16.8958041 Broyden mixing: rms(total) = 0.30480E+01 rms(broyden)= 0.26395E+01 rms(prec ) = 0.26629E+01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1929 0.3428 0.0431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12346.66831302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -237.52668776 PAW double counting = 6418.97066169 -5858.91975972 entropy T*S EENTRO = 0.00754352 eigenvalues EBANDS = -825.94619166 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -108.17655748 eV energy without entropy = -108.18410100 energy(sigma->0) = -108.17907199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.3146653E+02 (-0.1689056E+02) number of electron 135.9999984 magnetization 23.6734103 augmentation part -7.0177357 magnetization 19.8462713 Broyden mixing: rms(total) = 0.15603E+01 rms(broyden)= 0.15304E+01 rms(prec ) = 0.15669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5465 1.2493 0.0408 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12367.89524166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -245.95436131 PAW double counting = 8692.05102648 -8132.05791633 entropy T*S EENTRO = 0.00387059 eigenvalues EBANDS = -827.69665658 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.64308934 eV energy without entropy = -139.64695993 energy(sigma->0) = -139.64437954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2586 total energy-change (2. order) :-0.1966965E+03 (-0.1726457E+03) number of electron 135.9999995 magnetization 23.6160494 augmentation part -6.9633076 magnetization 17.4793211 Broyden mixing: rms(total) = 0.51485E+01 rms(broyden)= 0.50540E+01 rms(prec ) = 0.53779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4175 1.2475 0.3483 0.0410 0.0332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12421.61913302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -242.36044283 PAW double counting = 13169.00442017 -12601.12911408 entropy T*S EENTRO = 0.00289518 eigenvalues EBANDS = -982.14442334 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.33960847 eV energy without entropy = -336.34250364 energy(sigma->0) = -336.34057352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1982508E+03 (-0.2714577E+03) number of electron 135.9999985 magnetization 20.0163297 augmentation part -6.9901926 magnetization 17.9684298 Broyden mixing: rms(total) = 0.13421E+01 rms(broyden)= 0.10880E+01 rms(prec ) = 0.11090E+01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5576 1.7222 0.5228 0.4706 0.0407 0.0317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12420.79677536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -240.41178083 PAW double counting = 13151.03913960 -12594.66896931 entropy T*S EENTRO = -0.02105655 eigenvalues EBANDS = -775.13560245 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.08885544 eV energy without entropy = -138.06779889 energy(sigma->0) = -138.08183659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2220 total energy-change (2. order) :-0.8350369E+01 (-0.1473729E+01) number of electron 135.9999984 magnetization 17.4471970 augmentation part -6.9809466 magnetization 15.4941026 Broyden mixing: rms(total) = 0.89428E+00 rms(broyden)= 0.88095E+00 rms(prec ) = 0.89886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.9671 0.6842 0.6842 0.4001 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12454.06531432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -241.75747706 PAW double counting = 14747.03471571 -14189.90426309 entropy T*S EENTRO = -0.02618005 eigenvalues EBANDS = -749.62689553 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.43922487 eV energy without entropy = -146.41304482 energy(sigma->0) = -146.43049819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2199 total energy-change (2. order) :-0.3583320E+01 (-0.2486705E+00) number of electron 135.9999984 magnetization 13.8302081 augmentation part -6.9794372 magnetization 12.3468786 Broyden mixing: rms(total) = 0.75844E+00 rms(broyden)= 0.75777E+00 rms(prec ) = 0.77369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 1.9829 0.9266 0.9266 0.5619 0.4168 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12471.57178739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -242.86288903 PAW double counting = 14782.72958134 -14224.75937165 entropy T*S EENTRO = -0.01518431 eigenvalues EBANDS = -735.44908358 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.02254516 eV energy without entropy = -150.00736085 energy(sigma->0) = -150.01748373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.4912777E+01 (-0.1381932E+00) number of electron 135.9999984 magnetization 6.7400806 augmentation part -6.9595597 magnetization 5.9283643 Broyden mixing: rms(total) = 0.57571E+00 rms(broyden)= 0.57568E+00 rms(prec ) = 0.58744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 2.2347 2.2347 0.8394 0.6444 0.6444 0.4069 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12486.46288805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -245.07748311 PAW double counting = 14152.53046532 -13595.00765429 entropy T*S EENTRO = 0.00481122 eigenvalues EBANDS = -722.82876313 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -154.93532258 eV energy without entropy = -154.94013380 energy(sigma->0) = -154.93692632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.7736314E+01 (-0.5980416E+00) number of electron 135.9999984 magnetization 4.3377815 augmentation part -6.9036453 magnetization 4.3366962 Broyden mixing: rms(total) = 0.28739E+00 rms(broyden)= 0.28736E+00 rms(prec ) = 0.30381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 3.9433 2.1184 0.8501 0.7967 0.7967 0.5945 0.4084 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12509.64561600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -249.34945833 PAW double counting = 13173.87902046 -12615.87449725 entropy T*S EENTRO = 0.01282414 eigenvalues EBANDS = -703.60009864 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -162.67163618 eV energy without entropy = -162.68446031 energy(sigma->0) = -162.67591089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) :-0.4695877E+01 (-0.3053724E+00) number of electron 135.9999984 magnetization 2.6019934 augmentation part -6.8858254 magnetization 2.6982463 Broyden mixing: rms(total) = 0.21283E+00 rms(broyden)= 0.21281E+00 rms(prec ) = 0.23258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1738 5.0859 2.0656 1.0023 1.0023 0.8663 0.4084 0.6174 0.6174 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12509.96555958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -251.87286772 PAW double counting = 13070.95082227 -12513.19963869 entropy T*S EENTRO = 0.02486023 eigenvalues EBANDS = -705.21131930 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -167.36751334 eV energy without entropy = -167.39237357 energy(sigma->0) = -167.37580008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1965 total energy-change (2. order) :-0.3524302E+01 (-0.2710948E+00) number of electron 135.9999984 magnetization 1.6295615 augmentation part -6.8972407 magnetization 1.6289130 Broyden mixing: rms(total) = 0.17515E+00 rms(broyden)= 0.17514E+00 rms(prec ) = 0.19155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 5.6473 2.2571 1.4046 1.4046 0.7428 0.7428 0.4084 0.5694 0.5694 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12498.10235354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.40887432 PAW double counting = 12970.46598826 -12412.27848976 entropy T*S EENTRO = 0.02657588 eigenvalues EBANDS = -718.50085119 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -170.89181520 eV energy without entropy = -170.91839108 energy(sigma->0) = -170.90067383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1993443E+01 (-0.1261233E+00) number of electron 135.9999984 magnetization 0.7888338 augmentation part -6.9136510 magnetization 0.7462743 Broyden mixing: rms(total) = 0.15689E+00 rms(broyden)= 0.15688E+00 rms(prec ) = 0.16875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 6.2885 2.5014 1.4001 1.4001 0.8633 0.8633 0.4085 0.7039 0.6302 0.6037 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12482.12982439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.05627541 PAW double counting = 12887.54463862 -12329.31357545 entropy T*S EENTRO = 0.02596225 eigenvalues EBANDS = -734.86237334 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -172.88525826 eV energy without entropy = -172.91122051 energy(sigma->0) = -172.89391234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.7119353E+00 (-0.3995816E-01) number of electron 135.9999984 magnetization 0.4146914 augmentation part -6.9122828 magnetization 0.3930670 Broyden mixing: rms(total) = 0.13977E+00 rms(broyden)= 0.13976E+00 rms(prec ) = 0.14857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 6.8984 2.5996 1.6230 1.6230 0.9412 0.8306 0.8306 0.8128 0.4084 0.5867 0.5867 0.0407 0.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12471.90380380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.81916765 PAW double counting = 12769.60618782 -12211.34142347 entropy T*S EENTRO = 0.02657937 eigenvalues EBANDS = -745.07175533 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.59719359 eV energy without entropy = -173.62377297 energy(sigma->0) = -173.60605338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1971 total energy-change (2. order) :-0.4075875E+00 (-0.4733083E-01) number of electron 135.9999984 magnetization 0.3443754 augmentation part -6.9056838 magnetization 0.3322950 Broyden mixing: rms(total) = 0.11952E+00 rms(broyden)= 0.11948E+00 rms(prec ) = 0.12830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 6.9830 2.4793 1.7383 1.7383 0.0407 0.0318 0.9252 0.8216 0.8216 0.4085 0.6530 0.6530 0.5972 0.5281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12463.77976119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.20617165 PAW double counting = 12738.54645313 -12179.88926917 entropy T*S EENTRO = 0.02724323 eigenvalues EBANDS = -753.60946490 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.00478109 eV energy without entropy = -174.03202432 energy(sigma->0) = -174.01386217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) : 0.6940748E-01 (-0.3744790E-01) number of electron 135.9999984 magnetization 0.3666326 augmentation part -6.9042699 magnetization 0.3545736 Broyden mixing: rms(total) = 0.12039E+00 rms(broyden)= 0.12038E+00 rms(prec ) = 0.12707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 6.9050 2.3187 2.3187 1.2805 1.2805 0.9293 0.9293 0.0407 0.0318 0.6672 0.6672 0.4084 0.5968 0.5968 0.4809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12462.69615858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.29867361 PAW double counting = 12749.48491374 -12191.27439377 entropy T*S EENTRO = 0.02722772 eigenvalues EBANDS = -754.08447857 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.93537361 eV energy without entropy = -173.96260133 energy(sigma->0) = -173.94444951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2172 total energy-change (2. order) :-0.2921968E+00 (-0.3830538E-02) number of electron 135.9999984 magnetization 0.1690118 augmentation part -6.9125786 magnetization 0.1539342 Broyden mixing: rms(total) = 0.11750E+00 rms(broyden)= 0.11750E+00 rms(prec ) = 0.12274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 6.9854 2.7730 2.7730 1.4586 1.4586 0.0407 0.0318 0.9008 0.9008 0.7397 0.7397 0.7593 0.4084 0.5925 0.5925 0.4723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12457.08418119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.51586737 PAW double counting = 12835.92070050 -12277.74591525 entropy T*S EENTRO = 0.02693915 eigenvalues EBANDS = -759.73543572 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.22757043 eV energy without entropy = -174.25450958 energy(sigma->0) = -174.23655014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2001 total energy-change (2. order) :-0.1341504E+00 (-0.2506210E-02) number of electron 135.9999984 magnetization 0.0880971 augmentation part -6.9183701 magnetization 0.0818491 Broyden mixing: rms(total) = 0.11330E+00 rms(broyden)= 0.11330E+00 rms(prec ) = 0.11777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 7.0005 3.0010 3.0010 1.4178 1.4178 1.0606 0.8800 0.8800 0.0407 0.0318 0.7461 0.7461 0.7051 0.5934 0.5934 0.4084 0.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12452.10204413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.71851352 PAW double counting = 12839.78859730 -12281.67902241 entropy T*S EENTRO = 0.02682079 eigenvalues EBANDS = -764.58374836 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.36172086 eV energy without entropy = -174.38854165 energy(sigma->0) = -174.37066112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2091 total energy-change (2. order) :-0.1010474E+00 (-0.5180774E-03) number of electron 135.9999984 magnetization 0.0179422 augmentation part -6.9180595 magnetization 0.0145488 Broyden mixing: rms(total) = 0.11005E+00 rms(broyden)= 0.11005E+00 rms(prec ) = 0.11439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 7.0722 3.0688 3.0688 1.9721 1.0732 1.0732 1.0657 1.0657 0.0407 0.0318 0.8702 0.7236 0.7236 0.4084 0.6618 0.5933 0.5933 0.4568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12449.88490128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.82045019 PAW double counting = 12803.94709060 -12245.84110243 entropy T*S EENTRO = 0.02702134 eigenvalues EBANDS = -766.79661582 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.46276831 eV energy without entropy = -174.48978965 energy(sigma->0) = -174.47177542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1917 total energy-change (2. order) : 0.1585079E+01 (-0.2509912E+00) number of electron 135.9999984 magnetization 0.0155760 augmentation part -6.9179133 magnetization 0.0112663 Broyden mixing: rms(total) = 0.92474E-01 rms(broyden)= 0.92328E-01 rms(prec ) = 0.96016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 7.0700 3.3828 2.6211 2.1232 1.0820 1.0820 1.0964 1.0964 0.0407 0.0318 0.8727 0.7352 0.7352 0.4084 0.6565 0.5966 0.5966 0.4546 0.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12447.80585198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.89999662 PAW double counting = 12770.16127279 -12212.05469095 entropy T*S EENTRO = 0.02712348 eigenvalues EBANDS = -767.21173561 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -172.87768942 eV energy without entropy = -172.90481290 energy(sigma->0) = -172.88673058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1568904E+01 (-0.2211379E+00) number of electron 135.9999984 magnetization -0.0233319 augmentation part -6.9147362 magnetization -0.0251172 Broyden mixing: rms(total) = 0.10041E+00 rms(broyden)= 0.10033E+00 rms(prec ) = 0.10435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 7.1055 3.3994 2.8260 2.1210 1.2562 1.2562 0.9960 0.9960 1.0491 0.7737 0.7737 0.0407 0.0318 0.6423 0.6423 0.5731 0.5731 0.4084 0.4479 0.0337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12447.51511957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.90659305 PAW double counting = 12767.82966648 -12209.71566184 entropy T*S EENTRO = 0.02711540 eigenvalues EBANDS = -769.07219011 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.44659323 eV energy without entropy = -174.47370862 energy(sigma->0) = -174.45563169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.2210135E+00 (-0.4822062E-02) number of electron 135.9999984 magnetization -0.0367542 augmentation part -6.9147345 magnetization -0.0363657 Broyden mixing: rms(total) = 0.10328E+00 rms(broyden)= 0.10327E+00 rms(prec ) = 0.10831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 7.1205 3.3385 3.3385 2.0348 1.3615 1.3615 1.1555 0.9917 0.9917 0.7781 0.7781 0.0407 0.0318 0.6252 0.6252 0.5598 0.5598 0.4943 0.4084 0.4127 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12446.67852550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.92588234 PAW double counting = 12778.74541641 -12220.52149851 entropy T*S EENTRO = 0.02701539 eigenvalues EBANDS = -770.22032165 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.66760674 eV energy without entropy = -174.69462213 energy(sigma->0) = -174.67661187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1914 total energy-change (2. order) : 0.2363201E+01 (-0.5188826E+00) number of electron 135.9999984 magnetization -0.0397887 augmentation part -6.9198041 magnetization -0.0429844 Broyden mixing: rms(total) = 0.13690E+00 rms(broyden)= 0.13675E+00 rms(prec ) = 0.14206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 7.1206 3.3465 3.3465 1.9907 1.3750 1.3750 1.1872 0.9900 0.9900 0.7801 0.7801 0.6203 0.6203 0.5631 0.5631 0.4895 0.4084 0.4182 0.0407 0.0318 0.0725 0.0346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12446.20533107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.93318979 PAW double counting = 12781.55223213 -12223.39871814 entropy T*S EENTRO = 0.02699242 eigenvalues EBANDS = -768.25258081 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -172.30440579 eV energy without entropy = -172.33139821 energy(sigma->0) = -172.31340327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1905 total energy-change (2. order) :-0.1981866E+01 (-0.3614993E+00) number of electron 135.9999984 magnetization -0.0473428 augmentation part -6.9166716 magnetization -0.0471530 Broyden mixing: rms(total) = 0.82306E-01 rms(broyden)= 0.82184E-01 rms(prec ) = 0.85757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 7.1241 3.8243 3.3722 2.1044 1.6767 1.6767 1.0183 1.0183 0.8607 0.8607 0.8624 0.6877 0.6877 0.6363 0.5854 0.5854 0.4084 0.4504 0.0407 0.0318 0.2258 0.2258 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12446.03088716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.93206668 PAW double counting = 12782.48517896 -12224.34306823 entropy T*S EENTRO = 0.02698511 eigenvalues EBANDS = -770.39860293 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.28627147 eV energy without entropy = -174.31325658 energy(sigma->0) = -174.29526650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.5641307E+03 (-0.7479130E+03) number of electron 136.0000019 magnetization -0.0476609 augmentation part -6.9698301 magnetization 1.7056284 Broyden mixing: rms(total) = 0.57990E+01 rms(broyden)= 0.56265E+01 rms(prec ) = 0.58140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 7.1204 4.0737 3.1499 2.1980 1.6007 1.6007 1.0158 1.0158 0.8864 0.8864 0.8150 0.6947 0.6947 0.6554 0.5821 0.5821 0.4084 0.4524 0.0407 0.0318 0.2206 0.2206 0.0008 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12445.37306060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.94416709 PAW double counting = 12808.88863084 -12248.45267149 entropy T*S EENTRO = 0.00515167 eigenvalues EBANDS = -1337.44704287 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -738.41697008 eV energy without entropy = -738.42212175 energy(sigma->0) = -738.41868730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.5722394E+03 (-0.3109160E+03) number of electron 135.9999985 magnetization -0.1082301 augmentation part -6.8935102 magnetization -0.3897947 Broyden mixing: rms(total) = 0.11399E+01 rms(broyden)= 0.20394E+00 rms(prec ) = 0.21075E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 7.1220 4.0663 3.1626 2.1856 1.6065 1.6065 1.0152 1.0152 0.8848 0.8848 0.8160 0.6945 0.6945 0.6567 0.5818 0.5818 0.4084 0.4523 0.0407 0.0318 0.2201 0.2201 0.0006 0.0006 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12445.69278044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.12532020 PAW double counting = 12789.14930449 -12230.78580275 entropy T*S EENTRO = 0.00310808 eigenvalues EBANDS = -766.63227554 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -166.17757690 eV energy without entropy = -166.18068498 energy(sigma->0) = -166.17861293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.7597632E+01 (-0.2323716E+01) number of electron 135.9999984 magnetization -0.0607415 augmentation part -6.9168540 magnetization -0.0651814 Broyden mixing: rms(total) = 0.24464E+00 rms(broyden)= 0.96588E-01 rms(prec ) = 0.98620E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 7.1212 4.0932 3.1672 2.1124 1.6375 1.6375 1.0115 1.0115 0.8855 0.8855 0.8249 0.6939 0.6939 0.6535 0.5825 0.5825 0.4084 0.4532 0.1005 0.1005 0.2206 0.2206 0.0407 0.0318 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12440.33429830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.77402805 PAW double counting = 12888.13053172 -12329.93838927 entropy T*S EENTRO = 0.02683937 eigenvalues EBANDS = -775.79205420 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.77520926 eV energy without entropy = -173.80204863 energy(sigma->0) = -173.78415571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4777024E+00 (-0.5976853E-01) number of electron 135.9999984 magnetization -0.0269831 augmentation part -6.9184333 magnetization -0.0278559 Broyden mixing: rms(total) = 0.96861E-01 rms(broyden)= 0.85387E-01 rms(prec ) = 0.88908E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 7.0816 4.4054 3.2225 1.8659 1.8659 1.7404 1.0040 1.0040 0.9138 0.9138 0.7835 0.7015 0.7015 0.6688 0.5858 0.5858 0.4084 0.4496 0.3451 0.3451 0.3335 0.3335 0.0407 0.0318 0.1504 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12440.97706061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.01140461 PAW double counting = 12929.90476489 -12371.68947773 entropy T*S EENTRO = 0.02674128 eigenvalues EBANDS = -775.41266437 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.25291168 eV energy without entropy = -174.27965296 energy(sigma->0) = -174.26182544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2226 total energy-change (2. order) :-0.1066487E+00 (-0.2229867E-02) number of electron 135.9999984 magnetization -0.0253598 augmentation part -6.9184600 magnetization -0.0263642 Broyden mixing: rms(total) = 0.84568E-01 rms(broyden)= 0.84055E-01 rms(prec ) = 0.87915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 6.9909 4.8658 3.2782 1.9033 1.8311 1.8311 0.9133 0.9133 0.9045 0.9045 0.8589 0.8589 0.7017 0.7017 0.7447 0.6774 0.5815 0.5815 0.4759 0.4085 0.4230 0.2923 0.2923 0.0407 0.0318 0.1540 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12442.01619046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00745806 PAW double counting = 12903.66761842 -12345.46336663 entropy T*S EENTRO = 0.02674776 eigenvalues EBANDS = -774.47310084 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.35956034 eV energy without entropy = -174.38630810 energy(sigma->0) = -174.36847626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 2631 total energy-change (2. order) :-0.8142647E+05 (-0.7785852E+05) number of electron 136.0000010 magnetization -0.0476069 augmentation part -6.7652079 magnetization 18.9566054 Broyden mixing: rms(total) = 0.75273E+01 rms(broyden)= 0.73413E+01 rms(prec ) = 0.76005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 6.9813 4.8988 3.2623 1.9493 1.8182 1.8182 0.9005 0.9005 0.9102 0.9102 0.8604 0.8604 0.7021 0.7021 0.7330 0.6894 0.5809 0.5809 0.4757 0.4085 0.4224 0.2923 0.2923 0.0407 0.0318 0.1539 0.0345 0.0002 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12442.40267096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.99888718 PAW double counting = 12880.42352935 -12324.94255512 entropy T*S EENTRO = -0.00988009 eigenvalues EBANDS = -82197.80211044 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -81600.82638498 eV energy without entropy = -81600.81650489 energy(sigma->0) = -81600.82309162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1890 total energy-change (2. order) : 0.8147073E+05 (-0.6280568E+03) number of electron 135.9999985 magnetization -0.1237504 augmentation part -6.7558559 magnetization 10.5969772 Broyden mixing: rms(total) = 0.20728E+01 rms(broyden)= 0.15914E+01 rms(prec ) = 0.16109E+01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0762 6.9576 4.9774 3.2086 2.0469 1.8026 1.8026 0.8885 0.8885 0.9246 0.9246 0.8625 0.8625 0.6993 0.6993 0.7318 0.6916 0.5791 0.5791 0.4085 0.4783 0.4239 0.2924 0.2924 0.0407 0.0318 0.1539 0.0345 0.0015 0.0002 0.0006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12442.71673034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -252.52322218 PAW double counting = 12883.74160110 -12325.54216921 entropy T*S EENTRO = 0.00259124 eigenvalues EBANDS = -734.96364074 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.09538066 eV energy without entropy = -130.09797190 energy(sigma->0) = -130.09624440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2166 total energy-change (2. order) :-0.3813689E+02 (-0.2072158E+02) number of electron 135.9999985 magnetization 0.1978483 augmentation part -6.8570449 magnetization 0.4299723 Broyden mixing: rms(total) = 0.43859E+00 rms(broyden)= 0.35058E+00 rms(prec ) = 0.35437E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 6.9495 5.0629 3.1403 2.0640 1.8188 1.8188 0.9300 0.9300 0.8416 0.8416 0.8851 0.8851 0.7480 0.7037 0.7037 0.6681 0.5777 0.5777 0.4807 0.4085 0.4233 0.2927 0.2927 0.0407 0.1539 0.0318 0.0345 0.0132 0.0046 0.0002 0.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.73874230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.42335574 PAW double counting = 12951.32186152 -12392.88157535 entropy T*S EENTRO = 0.00298283 eigenvalues EBANDS = -769.41963298 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -168.23227256 eV energy without entropy = -168.23525539 energy(sigma->0) = -168.23326683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.5500490E+01 (-0.4690853E+01) number of electron 135.9999984 magnetization 0.0110934 augmentation part -6.9082350 magnetization 0.0293715 Broyden mixing: rms(total) = 0.97456E-01 rms(broyden)= 0.79305E-01 rms(prec ) = 0.82750E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0143 6.9473 5.0510 3.1725 2.0314 1.8259 1.8259 0.9130 0.9130 0.8741 0.8741 0.8832 0.8832 0.7477 0.7041 0.7041 0.6648 0.5766 0.5766 0.4790 0.4085 0.4193 0.2915 0.2915 0.1539 0.0407 0.0631 0.0631 0.0318 0.0345 0.0121 0.0014 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12444.49102234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.87879466 PAW double counting = 12980.20053502 -12421.90651103 entropy T*S EENTRO = 0.02670715 eigenvalues EBANDS = -771.58986644 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.73276284 eV energy without entropy = -173.75946999 energy(sigma->0) = -173.74166523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2073 total energy-change (2. order) :-0.5514603E+00 (-0.1570418E+00) number of electron 135.9999984 magnetization -0.0719949 augmentation part -6.9167012 magnetization -0.0663963 Broyden mixing: rms(total) = 0.97519E-01 rms(broyden)= 0.96817E-01 rms(prec ) = 0.99686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 6.9744 5.0321 3.3647 1.9455 1.9455 1.6521 0.8743 0.8743 0.9946 0.9946 0.9323 0.9323 0.8373 0.7089 0.7089 0.6031 0.6031 0.6328 0.5806 0.5806 0.4085 0.4935 0.4382 0.2950 0.2950 0.1539 0.0407 0.0318 0.0497 0.0129 0.0014 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12442.32455942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.98165156 PAW double counting = 13034.10553392 -12475.82360993 entropy T*S EENTRO = 0.02708656 eigenvalues EBANDS = -774.19321213 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.28422310 eV energy without entropy = -174.31130966 energy(sigma->0) = -174.29325196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 2217 total energy-change (2. order) :-0.2076579E-01 (-0.6707869E-02) number of electron 135.9999984 magnetization -0.0962382 augmentation part -6.9187168 magnetization -0.0873815 Broyden mixing: rms(total) = 0.87376E-01 rms(broyden)= 0.87337E-01 rms(prec ) = 0.90224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0529 7.0935 4.8159 3.6123 1.9200 1.9200 1.4221 1.4221 1.5162 1.0293 1.0293 0.9440 0.9440 0.8960 0.7142 0.7142 0.6518 0.6518 0.6290 0.5842 0.5842 0.4085 0.4908 0.4454 0.4454 0.2941 0.2941 0.1540 0.0407 0.0501 0.0318 0.0129 0.0014 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.61851767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.99580232 PAW double counting = 13043.17397750 -12484.94071669 entropy T*S EENTRO = 0.02682846 eigenvalues EBANDS = -774.85694763 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.30498889 eV energy without entropy = -174.33181735 energy(sigma->0) = -174.31393171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2145 total energy-change (2. order) : 0.6130303E+00 (-0.2524475E-01) number of electron 135.9999984 magnetization -0.0931048 augmentation part -6.9210197 magnetization -0.0847197 Broyden mixing: rms(total) = 0.64040E-01 rms(broyden)= 0.64031E-01 rms(prec ) = 0.65806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 7.1508 4.6753 3.7359 1.6770 1.6770 1.8883 1.8883 1.6200 1.0343 1.0343 0.9685 0.9685 0.8575 0.7390 0.7390 0.6615 0.6615 0.6234 0.5703 0.5703 0.4680 0.4680 0.5103 0.4085 0.4400 0.2939 0.2939 0.1540 0.0407 0.0501 0.0318 0.0129 0.0014 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.80509327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.99194747 PAW double counting = 13021.42217709 -12463.18272196 entropy T*S EENTRO = 0.02679724 eigenvalues EBANDS = -774.06735966 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.69195856 eV energy without entropy = -173.71875580 energy(sigma->0) = -173.70089097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.6904821E+00 (-0.2534504E-01) number of electron 135.9999984 magnetization -0.0875835 augmentation part -6.9206279 magnetization -0.0800240 Broyden mixing: rms(total) = 0.75901E-01 rms(broyden)= 0.75895E-01 rms(prec ) = 0.79389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 7.3086 4.1654 4.1654 2.2622 2.2622 1.8090 1.7904 1.7904 1.0461 1.0461 0.9826 0.9826 0.8581 0.8581 0.7693 0.6527 0.6527 0.6731 0.5750 0.5750 0.5773 0.5773 0.4085 0.4766 0.4501 0.2940 0.2940 0.3765 0.1540 0.0407 0.0501 0.0318 0.0129 0.0014 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.76244644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.99597169 PAW double counting = 13008.07258113 -12449.76926222 entropy T*S EENTRO = 0.02681667 eigenvalues EBANDS = -774.86034754 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.38244062 eV energy without entropy = -174.40925728 energy(sigma->0) = -174.39137951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1965 total energy-change (2. order) : 0.1461747E+00 (-0.2005548E-02) number of electron 135.9999984 magnetization -0.0920642 augmentation part -6.9202246 magnetization -0.0852802 Broyden mixing: rms(total) = 0.71606E-01 rms(broyden)= 0.71605E-01 rms(prec ) = 0.74774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1102 7.5237 4.1834 4.1834 2.7750 2.7750 1.9714 1.6738 1.6738 1.0986 1.0986 0.9832 0.9832 0.9011 0.9011 0.8420 0.6067 0.6067 0.6432 0.6432 0.5916 0.5916 0.5761 0.5761 0.4085 0.4371 0.4579 0.4579 0.2940 0.2940 0.1540 0.0407 0.0318 0.0501 0.0129 0.0014 0.0002 0.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.66191378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00004371 PAW double counting = 12987.74254168 -12429.47321582 entropy T*S EENTRO = 0.02683445 eigenvalues EBANDS = -774.77665823 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.23626594 eV energy without entropy = -174.26310039 energy(sigma->0) = -174.24521076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1863 total energy-change (2. order) : 0.6432360E+01 (-0.1567982E+03) number of electron 135.9999987 magnetization -0.0883707 augmentation part -6.9724200 magnetization 0.8775150 Broyden mixing: rms(total) = 0.72270E+00 rms(broyden)= 0.72248E+00 rms(prec ) = 0.83417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0797 7.5200 4.1977 4.1977 2.7488 2.7488 1.8691 1.7015 1.7015 1.0929 1.0929 0.9794 0.9794 0.9172 0.9172 0.8477 0.6085 0.6085 0.6531 0.6531 0.5892 0.5892 0.5711 0.5711 0.4085 0.4373 0.4570 0.4570 0.2940 0.2940 0.1540 0.0407 0.0318 0.0501 0.0345 0.0129 0.0014 0.0002 0.0007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.55097263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00285045 PAW double counting = 12972.21342103 -12413.90577417 entropy T*S EENTRO = -0.02115794 eigenvalues EBANDS = -768.44276128 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -167.80390598 eV energy without entropy = -167.78274805 energy(sigma->0) = -167.79685334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.5452454E+01 (-0.2137165E+00) number of electron 135.9999984 magnetization -0.0562467 augmentation part -6.9205696 magnetization -0.0499921 Broyden mixing: rms(total) = 0.12922E+00 rms(broyden)= 0.12846E+00 rms(prec ) = 0.13488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 7.5268 4.2020 4.2020 2.7422 2.7422 1.9123 1.6878 1.6878 1.0917 1.0917 0.9783 0.9783 0.9085 0.9085 0.8455 0.6105 0.6105 0.6642 0.6642 0.5898 0.5898 0.5639 0.5639 0.4085 0.4377 0.4559 0.4559 0.2940 0.2940 0.1540 0.0407 0.0318 0.0501 0.0345 0.0129 0.0070 0.0002 0.0014 0.0016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.60209276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.98882794 PAW double counting = 12973.99944470 -12415.73010905 entropy T*S EENTRO = 0.02682393 eigenvalues EBANDS = -773.86778881 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.25636046 eV energy without entropy = -173.28318439 energy(sigma->0) = -173.26530177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 1902 total energy-change (2. order) :-0.8086460E+00 (-0.2066416E+00) number of electron 135.9999984 magnetization -0.0785808 augmentation part -6.9201593 magnetization -0.0743402 Broyden mixing: rms(total) = 0.60858E-01 rms(broyden)= 0.60724E-01 rms(prec ) = 0.63448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 7.5261 4.2514 4.2514 2.6946 2.6946 1.8548 1.7715 1.7715 1.0980 1.0980 0.9689 0.9689 0.9582 0.8857 0.8857 0.6244 0.6244 0.6492 0.6492 0.5833 0.5833 0.5731 0.5731 0.4085 0.4358 0.4358 0.4358 0.2940 0.2940 0.2105 0.2105 0.1540 0.0407 0.0318 0.0501 0.0345 0.0129 0.0002 0.0014 0.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.49795965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00878319 PAW double counting = 12977.92900597 -12419.65693184 entropy T*S EENTRO = 0.02684766 eigenvalues EBANDS = -774.76337485 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.06500643 eV energy without entropy = -174.09185409 energy(sigma->0) = -174.07395565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) :-0.7695810E-01 (-0.4167359E-02) number of electron 135.9999984 magnetization -0.0837313 augmentation part -6.9197387 magnetization -0.0782637 Broyden mixing: rms(total) = 0.65181E-01 rms(broyden)= 0.65174E-01 rms(prec ) = 0.68236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 7.5629 4.3251 4.3251 2.7404 2.7404 2.0225 2.0225 1.5497 1.1231 1.1231 0.9947 0.9947 0.9321 0.9321 0.9598 0.6625 0.6625 0.6172 0.6172 0.6560 0.6560 0.5925 0.5925 0.4663 0.4663 0.4085 0.4378 0.4542 0.4542 0.2940 0.2940 0.1577 0.1540 0.0407 0.0318 0.0501 0.0345 0.0129 0.0002 0.0014 0.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.59911398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00486226 PAW double counting = 12959.98853383 -12401.71439697 entropy T*S EENTRO = 0.02684075 eigenvalues EBANDS = -774.74515536 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.14196453 eV energy without entropy = -174.16880528 energy(sigma->0) = -174.15091145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 1839 total energy-change (2. order) :-0.6641217E-02 (-0.9295054E-04) number of electron 135.9999984 magnetization -0.0878117 augmentation part -6.9195040 magnetization -0.0821443 Broyden mixing: rms(total) = 0.64205E-01 rms(broyden)= 0.64205E-01 rms(prec ) = 0.67323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 7.6912 4.3392 4.3392 3.0637 3.0637 1.8807 1.8807 1.6913 1.2086 1.2086 1.0503 1.0503 1.0602 1.0602 0.8823 0.8823 0.8256 0.6311 0.6311 0.6479 0.6479 0.6038 0.6038 0.5634 0.5634 0.4994 0.4085 0.4422 0.4146 0.4146 0.2940 0.2940 0.1613 0.1540 0.0407 0.0318 0.0501 0.0345 0.0129 0.0002 0.0014 0.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.66231363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00407925 PAW double counting = 12951.58666480 -12393.31769065 entropy T*S EENTRO = 0.02683332 eigenvalues EBANDS = -774.68420979 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.14860575 eV energy without entropy = -174.17543907 energy(sigma->0) = -174.15755019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4258009E-02 (-0.1351526E-04) number of electron 135.9999984 magnetization -0.0916493 augmentation part -6.9193315 magnetization -0.0860809 Broyden mixing: rms(total) = 0.62830E-01 rms(broyden)= 0.62830E-01 rms(prec ) = 0.66025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 7.7223 4.3218 4.3218 3.2808 3.2808 2.1231 2.1231 1.3067 1.3067 1.2005 1.2005 1.0756 1.0756 0.9529 0.9529 0.9118 0.9118 0.6564 0.6564 0.6273 0.6273 0.6572 0.5765 0.5585 0.5585 0.4474 0.4474 0.4085 0.4817 0.4817 0.4335 0.2940 0.2940 0.1616 0.1540 0.0407 0.0318 0.0501 0.0345 0.0129 0.0002 0.0014 0.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.73623544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00234124 PAW double counting = 12942.02822066 -12383.75893475 entropy T*S EENTRO = 0.02684078 eigenvalues EBANDS = -774.61660323 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.15286376 eV energy without entropy = -174.17970454 energy(sigma->0) = -174.16181068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) :-0.7319597E+05 (-0.6995059E+05) number of electron 136.0002155 magnetization -0.1284058 augmentation part -6.8056480 magnetization 19.9592799 Broyden mixing: rms(total) = 0.71559E+01 rms(broyden)= 0.69388E+01 rms(prec ) = 0.72114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 7.7180 4.3207 4.3207 3.2818 3.2818 2.1247 2.1247 1.3076 1.3076 1.2012 1.2012 1.0769 1.0769 0.9428 0.9428 0.9151 0.9151 0.6574 0.6574 0.6271 0.6271 0.6598 0.5762 0.5596 0.5596 0.4475 0.4475 0.4085 0.4816 0.4816 0.4344 0.2940 0.2940 0.0407 0.1616 0.1540 0.0318 0.0501 0.0345 0.0129 0.0001 0.0002 0.0014 0.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.80387265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00108623 PAW double counting = 12932.41005998 -12373.35914361 entropy T*S EENTRO = 0.00477585 eigenvalues EBANDS = -73971.27823365 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -73370.12131085 eV energy without entropy = -73370.12608670 energy(sigma->0) = -73370.12290280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 1845 total energy-change (2. order) : 0.7324090E+05 (-0.5903164E+03) number of electron 135.9999674 magnetization -0.0616744 augmentation part -6.7404195 magnetization 10.5153196 Broyden mixing: rms(total) = 0.21482E+01 rms(broyden)= 0.16313E+01 rms(prec ) = 0.16481E+01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 6.3636 3.8823 2.8407 2.0461 2.0461 1.7186 1.7186 1.4377 1.4377 0.9291 0.9291 1.0105 1.0105 0.8084 0.8084 0.2319 0.2319 0.6895 0.6895 0.7332 0.7332 0.4265 0.4265 0.5500 0.5500 0.6272 0.6123 0.6123 0.5277 0.4935 0.1745 0.0912 0.0353 0.0353 0.0074 0.0040 0.0014 0.0018 0.0002 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12442.08175442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -252.27152178 PAW double counting = 12923.95206124 -12365.67633432 entropy T*S EENTRO = -0.00439123 eigenvalues EBANDS = -735.04487661 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -129.22062766 eV energy without entropy = -129.21623643 energy(sigma->0) = -129.21916392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.3913303E+02 (-0.2088501E+02) number of electron 135.9999871 magnetization 0.0708262 augmentation part -6.8529293 magnetization 0.2038105 Broyden mixing: rms(total) = 0.44344E+00 rms(broyden)= 0.34558E+00 rms(prec ) = 0.34947E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 6.3630 3.8751 2.8555 2.0493 2.0493 1.7195 1.7195 1.4349 1.4349 0.9281 0.9281 1.0105 1.0105 0.8120 0.8120 0.2346 0.2346 0.6910 0.6910 0.7323 0.7323 0.4267 0.4267 0.5502 0.5502 0.6141 0.6141 0.6261 0.5275 0.4915 0.1747 0.0913 0.0362 0.0362 0.0126 0.0126 0.0074 0.0056 0.0014 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.13062610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.41182308 PAW double counting = 12948.11985225 -12389.84050435 entropy T*S EENTRO = 0.01031507 eigenvalues EBANDS = -770.00705939 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -168.35365613 eV energy without entropy = -168.36397120 energy(sigma->0) = -168.35709449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.5516786E+01 (-0.4154566E+01) number of electron 135.9999952 magnetization 0.0483072 augmentation part -6.9138533 magnetization 0.0657285 Broyden mixing: rms(total) = 0.92733E-01 rms(broyden)= 0.71851E-01 rms(prec ) = 0.74772E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 6.3656 3.8729 2.8578 2.0585 2.0585 1.7230 1.7230 1.4296 1.4296 0.9276 0.9276 1.0096 1.0096 0.8098 0.8098 0.6915 0.6915 0.7326 0.7326 0.6259 0.6141 0.6141 0.5505 0.5505 0.4261 0.4261 0.5270 0.4922 0.2312 0.2312 0.1744 0.1053 0.1053 0.0905 0.0362 0.0362 0.0117 0.0084 0.0029 0.0029 0.0019 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12442.47993371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.89701973 PAW double counting = 13099.85574571 -12541.56788962 entropy T*S EENTRO = 0.02623659 eigenvalues EBANDS = -773.71377059 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.87044190 eV energy without entropy = -173.89667849 energy(sigma->0) = -173.87918743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2055 total energy-change (2. order) :-0.2022724E+00 (-0.1429099E+00) number of electron 135.9999983 magnetization 0.0296711 augmentation part -6.9194481 magnetization 0.0293174 Broyden mixing: rms(total) = 0.85635E-01 rms(broyden)= 0.84765E-01 rms(prec ) = 0.87309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 6.3855 3.8727 2.8620 2.0414 2.0414 1.7452 1.7452 1.3995 1.3995 0.5726 0.5726 0.9298 0.9298 1.0075 1.0075 0.8135 0.8135 0.2478 0.2478 0.6907 0.6907 0.7333 0.7333 0.4260 0.4260 0.5587 0.5587 0.6140 0.6140 0.6242 0.5260 0.4989 0.1962 0.1962 0.0844 0.0368 0.0368 0.0219 0.0079 0.0022 0.0022 0.0017 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.95655241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.96664183 PAW double counting = 13109.41620488 -12551.12353928 entropy T*S EENTRO = 0.02693917 eigenvalues EBANDS = -774.37531433 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.07271434 eV energy without entropy = -174.09965351 energy(sigma->0) = -174.08169406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 2127 total energy-change (2. order) :-0.2897473E-01 (-0.6318318E-02) number of electron 135.9999983 magnetization 0.0011380 augmentation part -6.9196870 magnetization 0.0009319 Broyden mixing: rms(total) = 0.75428E-01 rms(broyden)= 0.75387E-01 rms(prec ) = 0.78096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9137 6.4209 3.8735 2.8657 2.0172 2.0172 1.7969 1.7969 1.1101 1.1101 1.2983 1.2983 0.8724 0.8724 1.0011 1.0011 0.8119 0.8119 0.2583 0.2583 0.7317 0.7317 0.6863 0.6863 0.6177 0.6177 0.6164 0.5566 0.5566 0.4173 0.4173 0.4087 0.5271 0.4900 0.2642 0.1880 0.0861 0.0369 0.0369 0.0216 0.0079 0.0023 0.0023 0.0017 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.21938320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00376277 PAW double counting = 13063.94157387 -12505.64630139 entropy T*S EENTRO = 0.02692968 eigenvalues EBANDS = -775.10693472 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.10168907 eV energy without entropy = -174.12861875 energy(sigma->0) = -174.11066563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4908826E-01 (-0.4404638E-03) number of electron 135.9999984 magnetization -0.0187961 augmentation part -6.9195402 magnetization -0.0179239 Broyden mixing: rms(total) = 0.69315E-01 rms(broyden)= 0.69314E-01 rms(prec ) = 0.72255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 4.4463 4.1887 2.0219 2.0219 1.9393 1.9393 1.3779 1.3779 1.5408 1.3792 0.8187 0.8187 1.0365 0.9830 0.7071 0.7071 0.7199 0.7199 0.4591 0.4591 0.6339 0.5418 0.5418 0.5729 0.5729 0.5698 0.5405 0.2159 0.2159 0.2882 0.1060 0.1060 0.0338 0.0338 0.0193 0.0029 0.0029 0.0001 0.0017 0.0055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.15784436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00596075 PAW double counting = 13029.27402825 -12470.98175170 entropy T*S EENTRO = 0.02687792 eigenvalues EBANDS = -775.21231615 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.15077733 eV energy without entropy = -174.17765525 energy(sigma->0) = -174.15973663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.3999284E+06 (-0.3424493E+06) number of electron 136.7483876 magnetization 0.0206983 augmentation part -6.8586505 magnetization 16.9576495 Broyden mixing: rms(total) = 0.28669E+02 rms(broyden)= 0.28626E+02 rms(prec ) = 0.28764E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 4.3299 4.3299 2.0122 2.0122 1.9487 1.9487 1.3801 1.3801 1.4572 1.4453 0.8177 0.8177 1.0252 0.9940 0.7090 0.7090 0.7176 0.7176 0.4588 0.4588 0.6348 0.5430 0.5430 0.5748 0.5748 0.2158 0.2158 0.5665 0.5403 0.2909 0.1062 0.1062 0.0329 0.0329 0.0211 0.0030 0.0030 0.0051 0.0017 0.0001 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.18186291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.00562770 PAW double counting = 12995.38245859 -12440.20111980 entropy T*S EENTRO = 0.00990484 eigenvalues EBANDS = -400700.45643143 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400102.54648895 eV energy without entropy = -400102.55639379 energy(sigma->0) = -400102.54979056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) : 0.3998711E+06 (-0.1100177E+04) number of electron 138.5046623 magnetization 0.8666324 augmentation part -6.5910263 magnetization 14.5761983 Broyden mixing: rms(total) = 0.66892E+01 rms(broyden)= 0.65691E+01 rms(prec ) = 0.65800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8242 4.3083 4.3083 2.0174 2.0174 1.9229 1.9229 1.3969 1.3969 1.5073 1.4086 0.8132 0.8132 1.0352 0.9266 0.7156 0.7156 0.7347 0.7347 0.4666 0.4666 0.6303 0.5793 0.5793 0.5331 0.5331 0.5470 0.5470 0.2195 0.2195 0.2909 0.1047 0.1047 0.0334 0.0334 0.0212 0.0052 0.0029 0.0029 0.0016 0.0002 0.0002 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12441.87094343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -252.08477915 PAW double counting = 13016.26470833 -12457.97912002 entropy T*S EENTRO = 0.00137651 eigenvalues EBANDS = -837.68693053 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -231.44949883 eV energy without entropy = -231.45087534 energy(sigma->0) = -231.44995767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 2229 total energy-change (2. order) : 0.6600657E+02 (-0.6554256E+02) number of electron 137.5110742 magnetization 2.9830776 augmentation part -6.7291880 magnetization 2.4606076 Broyden mixing: rms(total) = 0.13136E+01 rms(broyden)= 0.12899E+01 rms(prec ) = 0.12976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8056 4.2984 4.2984 2.0134 2.0134 1.9243 1.9243 1.4113 1.4113 1.4581 1.4581 0.8152 0.8152 1.0306 0.9067 0.7408 0.7408 0.7147 0.7147 0.6306 0.5783 0.5783 0.4673 0.4673 0.5342 0.5342 0.5453 0.5453 0.2881 0.2110 0.2110 0.1083 0.1083 0.0347 0.0347 0.0208 0.0313 0.0093 0.0062 0.0024 0.0014 0.0007 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12448.51843899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -253.67331003 PAW double counting = 13421.96708643 -12863.70345407 entropy T*S EENTRO = -0.01997962 eigenvalues EBANDS = -763.40102644 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -165.44293325 eV energy without entropy = -165.42295363 energy(sigma->0) = -165.43627338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.7072298E+01 (-0.1028495E+02) number of electron 136.4206962 magnetization 2.3875490 augmentation part -6.8750576 magnetization 2.0633261 Broyden mixing: rms(total) = 0.25191E+00 rms(broyden)= 0.24483E+00 rms(prec ) = 0.25662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 4.2738 4.2738 2.0091 2.0091 1.9500 1.9500 1.4171 1.4171 1.4311 1.4311 0.8067 0.8067 1.0211 0.8424 0.7675 0.7675 0.7149 0.7149 0.6304 0.5763 0.5763 0.5344 0.5344 0.4676 0.4676 0.5453 0.5453 0.1359 0.2886 0.2120 0.2120 0.1128 0.1128 0.0642 0.0642 0.0363 0.0363 0.0124 0.0059 0.0023 0.0017 0.0007 0.0000 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12475.60609368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.13151794 PAW double counting = 14304.53198730 -13746.19500366 entropy T*S EENTRO = 0.02448296 eigenvalues EBANDS = -742.04527535 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -172.51523091 eV energy without entropy = -172.53971387 energy(sigma->0) = -172.52339189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2163 total energy-change (2. order) :-0.2031546E+01 (-0.1505517E+01) number of electron 136.3025288 magnetization 2.0484527 augmentation part -6.8974072 magnetization 1.7544824 Broyden mixing: rms(total) = 0.28749E+00 rms(broyden)= 0.28700E+00 rms(prec ) = 0.29486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 3.7624 1.9817 1.9817 1.9755 1.3851 1.3054 1.3054 0.9104 0.9104 0.9808 0.8160 0.8160 0.8363 0.8363 0.4119 0.4119 0.6629 0.6107 0.6107 0.5245 0.5245 0.5310 0.4188 0.4188 0.2688 0.2688 0.3015 0.1036 0.0885 0.0885 0.0430 0.0430 0.0291 0.0163 0.0065 0.0034 0.0011 0.0005 0.0005 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12464.20660028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.00245866 PAW double counting = 14255.35268923 -13697.20696920 entropy T*S EENTRO = 0.02678476 eigenvalues EBANDS = -753.41641252 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.54677721 eV energy without entropy = -174.57356197 energy(sigma->0) = -174.55570546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 2487 total energy-change (2. order) : 0.4389897E+00 (-0.4865668E+00) number of electron 136.2340492 magnetization 1.8180717 augmentation part -6.9077438 magnetization 1.5807261 Broyden mixing: rms(total) = 0.24526E+00 rms(broyden)= 0.24525E+00 rms(prec ) = 0.25005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 3.8901 2.0181 2.0181 1.9814 1.3984 1.2967 1.2967 0.7463 0.7463 0.8972 0.8972 0.9881 0.8202 0.8202 0.8382 0.8382 0.6636 0.6135 0.6135 0.5241 0.5241 0.5325 0.4352 0.4352 0.3021 0.3021 0.2891 0.1949 0.1522 0.1522 0.1108 0.0186 0.0186 0.0186 0.0175 0.0061 0.0035 0.0035 0.0018 0.0001 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12462.78855313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.21258634 PAW double counting = 14038.97875268 -13480.81284478 entropy T*S EENTRO = 0.02618933 eigenvalues EBANDS = -754.20493475 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.10778754 eV energy without entropy = -174.13397686 energy(sigma->0) = -174.11651731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 2406 total energy-change (2. order) :-0.7059618E+00 (-0.1417605E+00) number of electron 136.6136685 magnetization 1.8203256 augmentation part -6.9280737 magnetization 1.1758253 Broyden mixing: rms(total) = 0.20954E+00 rms(broyden)= 0.20932E+00 rms(prec ) = 0.21597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6586 3.9385 2.0075 2.0075 1.9815 1.4217 1.3003 1.3003 0.7584 0.7584 0.8870 0.8870 0.9858 0.8173 0.8173 0.8422 0.8422 0.6630 0.6128 0.6128 0.5236 0.5236 0.5324 0.4332 0.4332 0.3048 0.3048 0.2914 0.2361 0.2361 0.1061 0.0895 0.0895 0.0267 0.0299 0.0299 0.0136 0.0059 0.0015 0.0033 0.0030 0.0001 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.75204435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.33881584 PAW double counting = 13899.06450481 -13340.83400347 entropy T*S EENTRO = 0.02772681 eigenvalues EBANDS = -755.88730674 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.81374932 eV energy without entropy = -174.84147613 energy(sigma->0) = -174.82299159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 2469 total energy-change (2. order) :-0.1711468E+01 ( 0.4972272E+00) number of electron 137.0325143 magnetization 1.7911640 augmentation part -6.9393471 magnetization 0.6857597 Broyden mixing: rms(total) = 0.20405E+00 rms(broyden)= 0.20378E+00 rms(prec ) = 0.22220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6435 3.9591 1.9806 1.9806 1.9497 1.4610 1.3175 1.3175 0.7302 0.7302 0.8937 0.8937 0.9720 0.8270 0.8270 0.8335 0.8335 0.6614 0.6132 0.6132 0.3060 0.3060 0.5235 0.5235 0.5325 0.4340 0.4340 0.2899 0.2395 0.2395 0.0597 0.1065 0.0844 0.0844 0.0323 0.0323 0.0182 0.0182 0.0061 0.0019 0.0019 0.0003 0.0002 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12462.00384264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.87706313 PAW double counting = 13899.67229568 -13341.44678099 entropy T*S EENTRO = 0.02778368 eigenvalues EBANDS = -757.80379949 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -176.52521743 eV energy without entropy = -176.55300111 energy(sigma->0) = -176.53447866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 2541 total energy-change (2. order) :-0.6074323E+01 ( 0.1065817E+01) number of electron 138.1967251 magnetization 1.7581097 augmentation part -6.9824798 magnetization -0.8924557 Broyden mixing: rms(total) = 0.22411E+00 rms(broyden)= 0.22219E+00 rms(prec ) = 0.29981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6294 3.9693 1.9660 1.9660 1.9459 1.4732 1.3263 1.3263 0.7346 0.7346 0.8932 0.8932 0.9660 0.8289 0.8289 0.8321 0.8321 0.6602 0.6141 0.6141 0.5235 0.5235 0.5326 0.4315 0.4315 0.3026 0.3026 0.2924 0.2417 0.2417 0.0580 0.1067 0.0825 0.0825 0.0352 0.0352 0.0264 0.0154 0.0102 0.0060 0.0022 0.0022 0.0004 0.0004 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.12077143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.32128810 PAW double counting = 13893.26187212 -13335.01908970 entropy T*S EENTRO = 0.01340382 eigenvalues EBANDS = -765.31985617 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.59954001 eV energy without entropy = -182.61294383 energy(sigma->0) = -182.60400795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.1169539E+00 ( 0.2188995E+01) number of electron 137.5939275 magnetization 1.7946239 augmentation part -6.9787142 magnetization -0.2666937 Broyden mixing: rms(total) = 0.20272E+00 rms(broyden)= 0.20214E+00 rms(prec ) = 0.24447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5126 1.8264 1.5656 1.5656 1.5275 1.5275 0.7810 0.7810 0.8923 0.8923 0.9605 0.9605 0.4477 0.8097 0.8097 0.6010 0.6010 0.6105 0.4379 0.4379 0.5242 0.3860 0.3600 0.3600 0.2782 0.1752 0.0923 0.0510 0.0510 0.0619 0.0619 0.0166 0.0166 0.0096 0.0096 0.0100 0.0019 0.0019 0.0005 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.33190284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.58780836 PAW double counting = 13884.00114838 -13325.74640174 entropy T*S EENTRO = 0.01986496 eigenvalues EBANDS = -767.97758379 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.71649393 eV energy without entropy = -182.73635889 energy(sigma->0) = -182.72311558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 2451 total energy-change (2. order) : 0.4734292E+01 ( 0.3460035E+01) number of electron 137.4419053 magnetization 1.7967082 augmentation part -6.9520339 magnetization -0.3889928 Broyden mixing: rms(total) = 0.19259E+00 rms(broyden)= 0.19254E+00 rms(prec ) = 0.23197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5058 1.8089 1.5446 1.5446 1.5439 1.5439 0.6278 0.8010 0.8010 0.9627 0.9627 0.8884 0.8884 0.8051 0.8051 0.5998 0.5998 0.6113 0.4392 0.4392 0.5247 0.3570 0.3570 0.3783 0.2863 0.1820 0.0930 0.0873 0.0873 0.0362 0.0362 0.0224 0.0224 0.0126 0.0126 0.0135 0.0097 0.0014 0.0014 0.0002 0.0003 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.82650393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.47419224 PAW double counting = 13860.52626800 -13302.09441149 entropy T*S EENTRO = -0.01182229 eigenvalues EBANDS = -761.00772991 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.98220239 eV energy without entropy = -177.97038010 energy(sigma->0) = -177.97826163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 2460 total energy-change (2. order) :-0.1440278E+02 (-0.1338935E+01) number of electron 140.1936349 magnetization 1.7699214 augmentation part -7.0556967 magnetization -4.4000602 Broyden mixing: rms(total) = 0.39056E+00 rms(broyden)= 0.38430E+00 rms(prec ) = 0.58121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4919 1.8078 1.5266 1.5266 1.5531 1.5531 0.8308 0.8308 0.4920 0.9630 0.9630 0.8910 0.8910 0.8045 0.8045 0.6009 0.6009 0.6111 0.4414 0.4414 0.5255 0.3587 0.3587 0.3826 0.2522 0.2045 0.0930 0.0888 0.0888 0.0357 0.0357 0.0230 0.0230 0.0128 0.0128 0.0135 0.0094 0.0021 0.0016 0.0016 0.0002 0.0002 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.84926024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.70163744 PAW double counting = 13860.76104263 -13302.31757034 entropy T*S EENTRO = -0.01380017 eigenvalues EBANDS = -775.16994880 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -192.38498490 eV energy without entropy = -192.37118472 energy(sigma->0) = -192.38038484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.2428040E+02 ( 0.3190159E+01) number of electron 140.5641320 magnetization 1.7626090 augmentation part -7.0613875 magnetization -5.0574220 Broyden mixing: rms(total) = 0.41650E+00 rms(broyden)= 0.41606E+00 rms(prec ) = 0.61380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4804 1.8066 1.5286 1.5286 1.5537 1.5537 0.8413 0.8413 0.8955 0.8955 0.9618 0.9618 0.4597 0.8044 0.8044 0.6014 0.6014 0.6110 0.4433 0.4433 0.5255 0.3849 0.3596 0.3596 0.2419 0.1903 0.0946 0.0915 0.0915 0.0368 0.0368 0.0226 0.0226 0.0127 0.0127 0.0136 0.0087 0.0047 0.0024 0.0024 0.0024 0.0000 0.0004 0.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.34049412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -251.40185314 PAW double counting = 13859.41915184 -13301.04206382 entropy T*S EENTRO = -0.02781818 eigenvalues EBANDS = -804.17850148 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.66538944 eV energy without entropy = -216.63757126 energy(sigma->0) = -216.65611671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.1008493E+03 ( 0.3400894E+00) number of electron 141.3440235 magnetization 1.7614513 augmentation part -7.1561099 magnetization -6.5533234 Broyden mixing: rms(total) = 0.49305E+00 rms(broyden)= 0.49236E+00 rms(prec ) = 0.73686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4701 1.8068 1.5343 1.5343 1.5527 1.5527 0.8404 0.8404 0.8955 0.8955 0.9628 0.9628 0.4538 0.8045 0.8045 0.6013 0.6013 0.6111 0.4436 0.4436 0.5254 0.3870 0.3594 0.3594 0.2211 0.2211 0.0942 0.0904 0.0904 0.0355 0.0355 0.0222 0.0222 0.0169 0.0126 0.0126 0.0094 0.0094 0.0062 0.0062 0.0017 0.0017 0.0006 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.18845061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -250.79820030 PAW double counting = 13861.47100584 -13303.10635206 entropy T*S EENTRO = -0.02097533 eigenvalues EBANDS = -905.77792710 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -317.51471010 eV energy without entropy = -317.49373477 energy(sigma->0) = -317.50771832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 2397 total energy-change (2. order) :-0.1197443E+04 ( 0.1146730E+01) number of electron 139.0576937 magnetization 1.7525681 augmentation part -7.0438402 magnetization -4.6060667 Broyden mixing: rms(total) = 0.60485E+00 rms(broyden)= 0.60214E+00 rms(prec ) = 0.66908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4038 1.4351 1.4351 1.3337 1.3337 0.6845 0.6845 0.7253 0.7253 0.8207 0.8207 0.7804 0.7804 0.5767 0.5767 0.6164 0.5678 0.4904 0.3892 0.3892 0.1946 0.1959 0.1758 0.1364 0.0655 0.0655 0.0257 0.0257 0.0157 0.0157 0.0145 0.0145 0.0096 0.0096 0.0067 0.0067 0.0021 0.0021 0.0013 0.0008 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.17889892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -249.51336542 PAW double counting = 13861.40080116 -13303.03540760 entropy T*S EENTRO = -0.03226915 eigenvalues EBANDS = -2104.50507464 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1514.95802511 eV energy without entropy = -1514.92575596 energy(sigma->0) = -1514.94726873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.1173883E+04 (-0.1900555E+02) number of electron 141.1402884 magnetization 1.7564472 augmentation part -7.1833426 magnetization -7.8997726 Broyden mixing: rms(total) = 0.82686E+00 rms(broyden)= 0.82507E+00 rms(prec ) = 0.10215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3942 1.4488 1.4488 1.3342 1.3342 0.6814 0.6814 0.7190 0.7190 0.8203 0.8203 0.7797 0.7797 0.5778 0.5778 0.6099 0.5790 0.4907 0.3890 0.3890 0.1802 0.1958 0.1756 0.1343 0.0639 0.0639 0.0242 0.0242 0.0199 0.0199 0.0140 0.0140 0.0106 0.0101 0.0101 0.0072 0.0072 0.0042 0.0015 0.0015 0.0001 0.0006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.17302047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -253.24637143 PAW double counting = 13865.82703813 -13307.52835504 entropy T*S EENTRO = -0.01210468 eigenvalues EBANDS = -3275.61405623 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2688.84068025 eV energy without entropy = -2688.82857557 energy(sigma->0) = -2688.83664536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.1497553E+04 (-0.2552770E+02) number of electron 140.8942213 magnetization 1.7555155 augmentation part -7.2494994 magnetization -6.5676221 Broyden mixing: rms(total) = 0.77500E+00 rms(broyden)= 0.77474E+00 rms(prec ) = 0.96782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3851 1.4489 1.4489 1.3343 1.3343 0.6776 0.6776 0.7216 0.7216 0.8240 0.8240 0.7775 0.7775 0.5769 0.5769 0.6095 0.5791 0.4906 0.3892 0.3892 0.1840 0.1951 0.1761 0.1342 0.0658 0.0658 0.0239 0.0239 0.0202 0.0202 0.0142 0.0142 0.0103 0.0103 0.0117 0.0072 0.0072 0.0046 0.0005 0.0002 0.0019 0.0019 0.0015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.17252110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -249.86522388 PAW double counting = 13865.94655065 -13307.64777881 entropy T*S EENTRO = -0.01424549 eigenvalues EBANDS = -1781.44084907 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1191.28787824 eV energy without entropy = -1191.27363275 energy(sigma->0) = -1191.28312974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 2307 total energy-change (2. order) :-0.3504835E+04 (-0.2761121E+02) number of electron 140.2929628 magnetization 1.7564753 augmentation part -7.2633736 magnetization -6.6374102 Broyden mixing: rms(total) = 0.36037E+01 rms(broyden)= 0.36037E+01 rms(prec ) = 0.36360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3763 1.4487 1.4487 1.3347 1.3347 0.6774 0.6774 0.7221 0.7221 0.8251 0.8251 0.7774 0.7774 0.5774 0.5774 0.6104 0.5753 0.4976 0.3879 0.3879 0.1845 0.1944 0.1727 0.1347 0.0671 0.0671 0.0238 0.0238 0.0207 0.0207 0.0141 0.0141 0.0119 0.0102 0.0102 0.0073 0.0073 0.0046 0.0017 0.0017 0.0015 0.0001 0.0009 0.0009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.14764822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -250.27318540 PAW double counting = 13865.63759001 -13307.34019064 entropy T*S EENTRO = -0.00381892 eigenvalues EBANDS = -5285.90131880 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -4696.12238251 eV energy without entropy = -4696.11856359 energy(sigma->0) = -4696.12110954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.3173524E+05 (-0.6649995E+02) number of electron 139.8675564 magnetization 1.7567908 augmentation part -7.2670839 magnetization -7.9336682 Broyden mixing: rms(total) = 0.51193E+01 rms(broyden)= 0.51193E+01 rms(prec ) = 0.51252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3677 1.4482 1.4482 1.3352 1.3352 0.6695 0.6695 0.7285 0.7285 0.8238 0.8238 0.7784 0.7784 0.5776 0.5776 0.6095 0.5766 0.4977 0.3870 0.3870 0.1881 0.1943 0.1727 0.1347 0.0672 0.0672 0.0239 0.0239 0.0206 0.0206 0.0140 0.0140 0.0119 0.0102 0.0102 0.0072 0.0072 0.0046 0.0016 0.0016 0.0015 0.0007 0.0007 0.0002 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.16045800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -251.25700379 PAW double counting = 13865.82126208 -13307.52280307 entropy T*S EENTRO = -0.00859645 eigenvalues EBANDS = -37020.14340302 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -36431.36481279 eV energy without entropy = -36431.35621634 energy(sigma->0) = -36431.36194730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 2406 total energy-change (2. order) : 0.3213878E+05 (-0.2514812E+04) number of electron 140.1342440 magnetization 1.7713563 augmentation part -7.3149302 magnetization -6.4267424 Broyden mixing: rms(total) = 0.35261E+01 rms(broyden)= 0.35260E+01 rms(prec ) = 0.35360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3166 1.0657 1.0657 1.0253 1.0253 0.8888 0.8888 0.6011 0.6011 0.7035 0.7035 0.5939 0.5939 0.5913 0.5913 0.4023 0.3524 0.2088 0.2571 0.1129 0.1129 0.0817 0.0395 0.0267 0.0236 0.0236 0.0149 0.0127 0.0097 0.0097 0.0088 0.0088 0.0092 0.0024 0.0012 0.0012 0.0007 0.0007 0.0003 0.0000 0.0018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.09261382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -251.94524126 PAW double counting = 13867.47117774 -13309.16938420 entropy T*S EENTRO = -0.02939404 eigenvalues EBANDS = -4880.72347306 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -4292.58273916 eV energy without entropy = -4292.55334513 energy(sigma->0) = -4292.57294115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 2325 total energy-change (2. order) : 0.1336131E+04 (-0.1015151E+04) number of electron 137.9417947 magnetization 1.7750414 augmentation part -7.4308476 magnetization -14.6558324 Broyden mixing: rms(total) = 0.63839E+01 rms(broyden)= 0.63837E+01 rms(prec ) = 0.64331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3089 1.0606 1.0606 1.0237 1.0237 0.8912 0.8912 0.6100 0.6100 0.6991 0.6991 0.5948 0.5948 0.5914 0.5914 0.4082 0.3547 0.2214 0.2424 0.1085 0.1085 0.0834 0.0357 0.0278 0.0238 0.0238 0.0156 0.0114 0.0099 0.0099 0.0098 0.0084 0.0084 0.0029 0.0023 0.0023 0.0012 0.0017 0.0010 0.0010 0.0003 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.84050949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -251.51700634 PAW double counting = 13876.61111790 -13318.31027680 entropy T*S EENTRO = 0.01544372 eigenvalues EBANDS = -3545.31663738 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2956.45167891 eV energy without entropy = -2956.46712264 energy(sigma->0) = -2956.45682682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 2037 total energy-change (2. order) :-0.1487087E+05 (-0.3470246E+04) number of electron 140.6242696 magnetization 1.7762024 augmentation part -7.6159261 magnetization -4.5944385 Broyden mixing: rms(total) = 0.34128E+02 rms(broyden)= 0.34128E+02 rms(prec ) = 0.34131E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3017 1.0584 1.0584 1.0282 1.0282 0.8917 0.8917 0.6093 0.6093 0.6981 0.6981 0.5946 0.5946 0.5916 0.5916 0.4053 0.3591 0.2209 0.2456 0.1090 0.1090 0.0832 0.0352 0.0280 0.0238 0.0238 0.0154 0.0118 0.0097 0.0097 0.0098 0.0085 0.0085 0.0023 0.0023 0.0025 0.0019 0.0008 0.0010 0.0010 0.0002 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.74989231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.96900998 PAW double counting = 13880.68137024 -13322.40247459 entropy T*S EENTRO = 0.00393067 eigenvalues EBANDS = -18412.79081434 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -17827.32070085 eV energy without entropy = -17827.32463152 energy(sigma->0) = -17827.32201107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 2571 total energy-change (2. order) :-0.9758392E+08 (-0.4998131E+08) number of electron 137.0375712 magnetization 1.8110382 augmentation part -6.0585504 magnetization -51.3856302 Broyden mixing: rms(total) = 0.30383E+02 rms(broyden)= 0.30382E+02 rms(prec ) = 0.31298E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2951 1.0667 1.0667 1.0276 1.0276 0.8937 0.8937 0.6102 0.6102 0.6988 0.6988 0.5940 0.5940 0.5919 0.5919 0.4052 0.3586 0.2120 0.2454 0.1099 0.1099 0.0829 0.0361 0.0280 0.0239 0.0239 0.0146 0.0118 0.0097 0.0097 0.0096 0.0081 0.0081 0.0030 0.0030 0.0017 0.0022 0.0022 0.0010 0.0010 0.0006 0.0001 0.0001 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.81812559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -250.71830797 PAW double counting = 13880.60037026 -13322.57005921 entropy T*S EENTRO = -0.01739382 eigenvalues EBANDS = -97602339.24122497 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97601749.85855186 eV energy without entropy =-97601749.84115803 energy(sigma->0) =-97601749.85275392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.9760117E+08 (-0.1218621E+04) number of electron 135.3157500 magnetization 2.2386029 augmentation part -6.7640158 magnetization 19.4762985 Broyden mixing: rms(total) = 0.84666E+01 rms(broyden)= 0.84636E+01 rms(prec ) = 0.84925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2881 1.0506 1.0506 1.0294 1.0294 0.8945 0.8945 0.6115 0.6115 0.6966 0.6966 0.5975 0.5975 0.5905 0.5905 0.4205 0.3583 0.2229 0.2302 0.1084 0.1084 0.0847 0.0369 0.0279 0.0239 0.0239 0.0139 0.0112 0.0100 0.0100 0.0083 0.0083 0.0087 0.0038 0.0038 0.0026 0.0021 0.0021 0.0008 0.0016 0.0011 0.0011 0.0000 0.0004 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.20750798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.79389445 PAW double counting = 13896.69066051 -13338.37569067 entropy T*S EENTRO = -0.00148214 eigenvalues EBANDS = -1169.26146838 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -584.04319365 eV energy without entropy = -584.04171151 energy(sigma->0) = -584.04269961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.1297265E+03 (-0.1103522E+03) number of electron 133.6535610 magnetization 1.9485542 augmentation part -7.3032758 magnetization 3.8790941 Broyden mixing: rms(total) = 0.27354E+01 rms(broyden)= 0.27347E+01 rms(prec ) = 0.27636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2325 1.1022 0.7179 0.7179 0.8845 0.5565 0.5565 0.6824 0.6824 0.7248 0.5463 0.4571 0.4571 0.3252 0.2132 0.2132 0.1891 0.0413 0.0413 0.0342 0.0342 0.0207 0.0207 0.0119 0.0114 0.0108 0.0089 0.0089 0.0066 0.0066 0.0031 0.0031 0.0033 0.0033 0.0015 0.0010 0.0010 0.0005 0.0002 0.0002 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12461.79134267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.57481853 PAW double counting = 14172.56421861 -13614.20321691 entropy T*S EENTRO = 0.01678516 eigenvalues EBANDS = -1293.68754600 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -713.76973089 eV energy without entropy = -713.78651605 energy(sigma->0) = -713.77532594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 2190 total energy-change (2. order) :-0.4593142E+05 (-0.2873396E+05) number of electron 135.0777180 magnetization 1.9698555 augmentation part -7.6091213 magnetization 1.8313589 Broyden mixing: rms(total) = 0.69514E+02 rms(broyden)= 0.69514E+02 rms(prec ) = 0.69520E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2268 1.1072 0.7041 0.7041 0.8727 0.5654 0.5654 0.6796 0.6796 0.7329 0.5441 0.4621 0.4621 0.3260 0.2142 0.2142 0.1891 0.0397 0.0397 0.0337 0.0337 0.0207 0.0207 0.0116 0.0116 0.0096 0.0096 0.0080 0.0080 0.0076 0.0076 0.0027 0.0027 0.0024 0.0024 0.0019 0.0013 0.0013 0.0011 0.0001 0.0000 0.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12463.41191241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -260.72370315 PAW double counting = 13695.75595907 -13137.47590422 entropy T*S EENTRO = 0.00185532 eigenvalues EBANDS = -47221.23965525 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46645.18717116 eV energy without entropy = -46645.18902649 energy(sigma->0) = -46645.18778961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4573040E+05 (-0.1470948E+03) number of electron 135.6247390 magnetization 1.1792192 augmentation part -7.8355714 magnetization 0.5210936 Broyden mixing: rms(total) = 0.46802E+01 rms(broyden)= 0.46801E+01 rms(prec ) = 0.47709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2219 1.1068 0.8740 0.6097 0.6097 0.6311 0.6311 0.6783 0.6783 0.7303 0.5443 0.4656 0.4656 0.3265 0.2148 0.2148 0.1885 0.0668 0.0668 0.0393 0.0393 0.0222 0.0222 0.0106 0.0106 0.0107 0.0107 0.0099 0.0099 0.0065 0.0065 0.0035 0.0035 0.0027 0.0027 0.0017 0.0012 0.0011 0.0011 0.0003 0.0003 0.0004 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12463.43275853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.96724691 PAW double counting = 13711.75463448 -13153.44626393 entropy T*S EENTRO = 0.02412559 eigenvalues EBANDS = -1492.62776217 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -914.78908200 eV energy without entropy = -914.81320760 energy(sigma->0) = -914.79712387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.2760640E+05 (-0.2330547E+05) number of electron 137.3336727 magnetization 1.1481591 augmentation part -7.5838534 magnetization -6.1795669 Broyden mixing: rms(total) = 0.79352E+01 rms(broyden)= 0.79350E+01 rms(prec ) = 0.79895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2186 1.1082 0.8740 0.6072 0.6072 0.6346 0.6346 0.6777 0.6777 0.7301 0.5444 0.4652 0.4652 0.3271 0.2127 0.2127 0.1623 0.0577 0.0577 0.0526 0.0526 0.0540 0.0362 0.0319 0.0204 0.0204 0.0123 0.0116 0.0090 0.0090 0.0076 0.0076 0.0028 0.0028 0.0022 0.0022 0.0018 0.0012 0.0012 0.0010 0.0001 0.0006 0.0001 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12462.83081943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.02845727 PAW double counting = 13382.34258180 -12823.58508694 entropy T*S EENTRO = -0.00746204 eigenvalues EBANDS = -29100.98184850 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28521.18490292 eV energy without entropy = -28521.17744088 energy(sigma->0) = -28521.18241557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.2663048E+05 (-0.6568431E+03) number of electron 137.8890946 magnetization 1.1213095 augmentation part -7.7708942 magnetization -9.8029950 Broyden mixing: rms(total) = 0.77698E+01 rms(broyden)= 0.77698E+01 rms(prec ) = 0.78081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2142 1.1102 0.8740 0.5994 0.5994 0.6389 0.6389 0.6775 0.6775 0.7293 0.5435 0.4658 0.4658 0.3286 0.2142 0.2142 0.1601 0.0640 0.0640 0.0542 0.0542 0.0531 0.0392 0.0334 0.0201 0.0201 0.0121 0.0121 0.0100 0.0088 0.0088 0.0080 0.0080 0.0025 0.0025 0.0018 0.0018 0.0021 0.0013 0.0013 0.0011 0.0011 0.0001 0.0000 0.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12462.44681434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.69127541 PAW double counting = 13402.04932033 -12843.26056010 entropy T*S EENTRO = 0.00353665 eigenvalues EBANDS = -2473.26209830 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1890.70170171 eV energy without entropy = -1890.70523836 energy(sigma->0) = -1890.70288059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) :-0.3692580E+05 (-0.5787543E+03) number of electron 137.5498899 magnetization 1.0597773 augmentation part -7.6001264 magnetization -9.7778443 Broyden mixing: rms(total) = 0.31824E+02 rms(broyden)= 0.31824E+02 rms(prec ) = 0.31835E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2037 0.9440 0.9440 0.9177 0.9177 0.6803 0.6803 0.5980 0.5980 0.4128 0.4128 0.2615 0.2615 0.0992 0.0607 0.0607 0.0484 0.0458 0.0458 0.0252 0.0188 0.0188 0.0163 0.0163 0.0129 0.0082 0.0082 0.0070 0.0056 0.0056 0.0043 0.0036 0.0036 0.0011 0.0006 0.0012 0.0011 0.0011 0.0000 0.0003 0.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.59961407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.87826226 PAW double counting = 13478.49786128 -12919.64318405 entropy T*S EENTRO = -0.00016802 eigenvalues EBANDS = -39401.78838015 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -38816.50555780 eV energy without entropy = -38816.50538978 energy(sigma->0) = -38816.50550179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) :-0.3753316E+06 (-0.1641819E+06) number of electron 141.5233865 magnetization 1.0699180 augmentation part -7.4685263 magnetization -19.8603409 Broyden mixing: rms(total) = 0.28566E+02 rms(broyden)= 0.28566E+02 rms(prec ) = 0.28579E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1992 0.9484 0.9484 0.9175 0.9175 0.6803 0.6803 0.5978 0.5978 0.4211 0.4005 0.2590 0.2590 0.1024 0.0587 0.0587 0.0488 0.0364 0.0364 0.0229 0.0229 0.0200 0.0200 0.0195 0.0195 0.0126 0.0093 0.0093 0.0084 0.0084 0.0070 0.0027 0.0027 0.0027 0.0027 0.0012 0.0013 0.0012 0.0012 0.0002 0.0000 0.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12458.85566591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.45813163 PAW double counting = 13500.77030277 -12941.91785845 entropy T*S EENTRO = -0.01382319 eigenvalues EBANDS = -414734.49562681 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414148.06461376 eV energy without entropy = -414148.05079057 energy(sigma->0) = -414148.06000603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) : 0.4070673E+06 (-0.1204833E+04) number of electron 137.7348867 magnetization 1.1248281 augmentation part -7.6436884 magnetization -12.6672386 Broyden mixing: rms(total) = 0.15692E+02 rms(broyden)= 0.15692E+02 rms(prec ) = 0.15713E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1954 0.9489 0.9489 0.9171 0.9171 0.6810 0.6810 0.5977 0.5977 0.4255 0.3943 0.2594 0.2594 0.1027 0.0701 0.0652 0.0652 0.0461 0.0461 0.0243 0.0243 0.0164 0.0164 0.0132 0.0123 0.0123 0.0116 0.0116 0.0082 0.0082 0.0069 0.0032 0.0032 0.0032 0.0032 0.0011 0.0013 0.0013 0.0011 0.0011 0.0004 0.0004 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12458.89200330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -249.10318101 PAW double counting = 13494.81123324 -12935.96158108 entropy T*S EENTRO = -0.00587095 eigenvalues EBANDS = -7673.51775126 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -7080.76296491 eV energy without entropy = -7080.75709395 energy(sigma->0) = -7080.76100792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- eigenvalue-minimisations : 2202 total energy-change (2. order) :-0.2003592E+06 (-0.3267161E+05) number of electron 137.4174382 magnetization 1.1154705 augmentation part -7.6997265 magnetization -18.6031689 Broyden mixing: rms(total) = 0.17592E+02 rms(broyden)= 0.17592E+02 rms(prec ) = 0.17650E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1917 0.9473 0.9473 0.9169 0.9169 0.6806 0.6806 0.5975 0.5975 0.4258 0.3947 0.2580 0.2580 0.1038 0.0758 0.0625 0.0625 0.0554 0.0554 0.0283 0.0283 0.0205 0.0205 0.0133 0.0133 0.0110 0.0110 0.0089 0.0089 0.0087 0.0064 0.0064 0.0041 0.0037 0.0037 0.0032 0.0032 0.0012 0.0011 0.0011 0.0007 0.0003 0.0004 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.52238631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.17487868 PAW double counting = 13529.31578135 -12970.48346249 entropy T*S EENTRO = -0.02911559 eigenvalues EBANDS = -208026.00557057 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -207439.99344282 eV energy without entropy = -207439.96432723 energy(sigma->0) = -207439.98373762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- eigenvalue-minimisations : 2514 total energy-change (2. order) :-0.2813693E+06 (-0.1755824E+06) number of electron 138.0012599 magnetization 1.1363584 augmentation part -7.8657435 magnetization -31.6933827 Broyden mixing: rms(total) = 0.11429E+03 rms(broyden)= 0.11429E+03 rms(prec ) = 0.11432E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1875 0.9484 0.9484 0.9174 0.9174 0.6806 0.6806 0.5975 0.5975 0.4267 0.3920 0.2593 0.2593 0.1018 0.0775 0.0615 0.0615 0.0580 0.0580 0.0272 0.0272 0.0213 0.0213 0.0170 0.0137 0.0107 0.0107 0.0089 0.0089 0.0067 0.0061 0.0054 0.0040 0.0039 0.0039 0.0031 0.0031 0.0012 0.0011 0.0011 0.0008 0.0005 0.0005 0.0004 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.38452489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.65461951 PAW double counting = 13523.06392356 -12964.22861248 entropy T*S EENTRO = -0.00192060 eigenvalues EBANDS = -489395.03169500 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -488809.33125947 eV energy without entropy = -488809.32933886 energy(sigma->0) = -488809.33061926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.5164702E+06 (-0.8386936E+06) number of electron 138.8650753 magnetization 1.2174606 augmentation part -7.3760580 magnetization -23.9863241 Broyden mixing: rms(total) = 0.55691E+02 rms(broyden)= 0.55691E+02 rms(prec ) = 0.55768E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1269 0.8037 0.8037 0.7201 0.7201 0.5696 0.4255 0.1784 0.1681 0.1681 0.0770 0.0641 0.0641 0.0335 0.0335 0.0310 0.0310 0.0282 0.0282 0.0207 0.0148 0.0148 0.0104 0.0102 0.0102 0.0086 0.0086 0.0049 0.0041 0.0041 0.0043 0.0014 0.0014 0.0018 0.0018 0.0011 0.0011 0.0011 0.0007 0.0002 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.35639947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.74756763 PAW double counting = 13547.87675392 -12989.03564317 entropy T*S EENTRO = 0.00423863 eigenvalues EBANDS = -1005866.17412758 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1005279.52655584 eV energy without entropy = -1005279.53079447 energy(sigma->0) = -1005279.52796872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 91) --------------------------------------- eigenvalue-minimisations : 2595 total energy-change (2. order) :-0.2153875E+08 (-0.2437515E+07) number of electron 135.1381212 magnetization 1.1696626 augmentation part -7.1610886 magnetization -37.2771317 Broyden mixing: rms(total) = 0.18153E+03 rms(broyden)= 0.18153E+03 rms(prec ) = 0.18160E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1241 0.8039 0.8039 0.7213 0.7213 0.5697 0.4263 0.1798 0.1666 0.1666 0.0759 0.0642 0.0642 0.0357 0.0357 0.0307 0.0307 0.0293 0.0293 0.0206 0.0148 0.0148 0.0101 0.0101 0.0099 0.0099 0.0101 0.0051 0.0037 0.0037 0.0044 0.0020 0.0020 0.0018 0.0018 0.0007 0.0015 0.0015 0.0003 0.0003 0.0011 0.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.54032760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -253.40599936 PAW double counting = 13555.62732614 -12996.79850271 entropy T*S EENTRO = 0.00629539 eigenvalues EBANDS = -22544613.50520842 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22544025.71022708 eV energy without entropy =-22544025.71652248 energy(sigma->0) =-22544025.71232555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 92) --------------------------------------- eigenvalue-minimisations : 2325 total energy-change (2. order) : 0.2174061E+08 (-0.7738497E+06) number of electron 142.0470139 magnetization 1.3183963 augmentation part -7.8679982 magnetization -20.3535724 Broyden mixing: rms(total) = 0.72302E+02 rms(broyden)= 0.72302E+02 rms(prec ) = 0.72345E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1215 0.8045 0.8045 0.7209 0.7209 0.5695 0.4275 0.1812 0.1675 0.1675 0.0790 0.0634 0.0634 0.0359 0.0359 0.0340 0.0340 0.0286 0.0286 0.0201 0.0159 0.0159 0.0099 0.0099 0.0099 0.0094 0.0094 0.0057 0.0037 0.0037 0.0046 0.0022 0.0022 0.0020 0.0020 0.0019 0.0019 0.0011 0.0011 0.0013 0.0010 0.0002 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12459.66906788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.69209568 PAW double counting = 13535.33385250 -12976.49661559 entropy T*S EENTRO = -0.01315547 eigenvalues EBANDS = -804001.52884221 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -803419.15973487 eV energy without entropy = -803419.14657940 energy(sigma->0) = -803419.15534971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 93) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.1973931E+07 (-0.1679089E+07) number of electron 136.7691315 magnetization 1.3226280 augmentation part -7.4134490 magnetization -29.3889118 Broyden mixing: rms(total) = 0.15070E+03 rms(broyden)= 0.15070E+03 rms(prec ) = 0.15075E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1191 0.8051 0.8051 0.7206 0.7206 0.5709 0.4202 0.1863 0.1656 0.1656 0.0815 0.0664 0.0664 0.0438 0.0438 0.0219 0.0219 0.0219 0.0205 0.0205 0.0203 0.0203 0.0167 0.0167 0.0111 0.0104 0.0104 0.0070 0.0070 0.0059 0.0059 0.0050 0.0029 0.0023 0.0023 0.0020 0.0020 0.0013 0.0013 0.0012 0.0002 0.0002 0.0005 0.0005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12458.50878403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -248.20166149 PAW double counting = 13597.69204999 -13038.87944183 entropy T*S EENTRO = -0.00984736 eigenvalues EBANDS = -2777944.25552567 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2777350.25702093 eV energy without entropy = -2777350.24717357 energy(sigma->0) = -2777350.25373848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 94) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.1478739E+07 (-0.9655314E+06) number of electron 135.2278050 magnetization 1.3786276 augmentation part -7.0567582 magnetization -7.8104010 Broyden mixing: rms(total) = 0.68695E+02 rms(broyden)= 0.68695E+02 rms(prec ) = 0.68749E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1167 0.8073 0.8073 0.7197 0.7197 0.5715 0.4194 0.1867 0.1656 0.1656 0.0792 0.0678 0.0678 0.0430 0.0430 0.0265 0.0265 0.0230 0.0230 0.0201 0.0201 0.0183 0.0183 0.0162 0.0110 0.0102 0.0102 0.0073 0.0057 0.0057 0.0061 0.0048 0.0038 0.0023 0.0023 0.0021 0.0021 0.0008 0.0008 0.0014 0.0014 0.0010 0.0009 0.0001 0.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12458.20365045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.53536216 PAW double counting = 13603.29170396 -13044.48241660 entropy T*S EENTRO = 0.01552382 eigenvalues EBANDS = -1299197.72197537 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1298611.72998734 eV energy without entropy = -1298611.74551116 energy(sigma->0) = -1298611.73516194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 95) --------------------------------------- eigenvalue-minimisations : 2433 total energy-change (2. order) : 0.1233844E+06 (-0.6986480E+06) number of electron 133.6761789 magnetization 1.2927206 augmentation part -6.8594335 magnetization -22.7313744 Broyden mixing: rms(total) = 0.10379E+03 rms(broyden)= 0.10379E+03 rms(prec ) = 0.10387E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0768 0.8535 0.8535 0.3987 0.2501 0.1335 0.0620 0.0620 0.0619 0.0558 0.0558 0.0402 0.0402 0.0228 0.0228 0.0179 0.0179 0.0182 0.0111 0.0111 0.0108 0.0092 0.0092 0.0089 0.0089 0.0065 0.0045 0.0048 0.0026 0.0026 0.0016 0.0016 0.0015 0.0015 0.0021 0.0021 0.0001 0.0003 0.0012 0.0012 0.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12458.37385079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.44004102 PAW double counting = 13782.76886966 -13223.95246768 entropy T*S EENTRO = 0.01929239 eigenvalues EBANDS = -1175811.30229138 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1175227.37429935 eV energy without entropy = -1175227.39359174 energy(sigma->0) = -1175227.38073015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 96) --------------------------------------- eigenvalue-minimisations : 2856 total energy-change (2. order) :-0.2319126E+07 (-0.1638713E+07) number of electron 136.4642781 magnetization 1.3025835 augmentation part -7.2493067 magnetization -19.7835180 Broyden mixing: rms(total) = 0.10763E+03 rms(broyden)= 0.10762E+03 rms(prec ) = 0.10770E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0754 0.8599 0.8599 0.3986 0.2510 0.1355 0.0665 0.0620 0.0620 0.0534 0.0534 0.0400 0.0400 0.0223 0.0223 0.0191 0.0183 0.0183 0.0131 0.0131 0.0101 0.0089 0.0089 0.0074 0.0074 0.0063 0.0063 0.0050 0.0029 0.0029 0.0026 0.0026 0.0015 0.0015 0.0012 0.0012 0.0011 0.0011 0.0013 0.0001 0.0003 0.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12456.76185643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -260.49189825 PAW double counting = 13661.24025552 -13102.43558010 entropy T*S EENTRO = -0.00041466 eigenvalues EBANDS = -3494936.54132653 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3494353.08463099 eV energy without entropy = -3494353.08421633 energy(sigma->0) = -3494353.08449277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 97) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1062647E+07 (-0.1942869E+07) number of electron 136.4324294 magnetization 1.3358960 augmentation part -6.6715946 magnetization -25.9225252 Broyden mixing: rms(total) = 0.10883E+03 rms(broyden)= 0.10883E+03 rms(prec ) = 0.10892E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0739 0.8626 0.8626 0.3986 0.2512 0.1353 0.0686 0.0655 0.0655 0.0518 0.0518 0.0391 0.0391 0.0220 0.0220 0.0181 0.0181 0.0179 0.0135 0.0135 0.0092 0.0092 0.0096 0.0096 0.0062 0.0062 0.0050 0.0050 0.0033 0.0033 0.0017 0.0015 0.0017 0.0017 0.0020 0.0020 0.0022 0.0022 0.0001 0.0003 0.0011 0.0011 0.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12456.70303873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -253.17991393 PAW double counting = 13662.57046686 -13103.75612319 entropy T*S EENTRO = 0.01109615 eigenvalues EBANDS = -4557590.66515693 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -4556999.81648032 eV energy without entropy = -4556999.82757646 energy(sigma->0) = -4556999.82017903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 98) --------------------------------------- eigenvalue-minimisations : 2460 total energy-change (2. order) : 0.3366822E+07 (-0.1088701E+07) number of electron 137.9701752 magnetization 1.3240713 augmentation part -7.1742469 magnetization -22.1025224 Broyden mixing: rms(total) = 0.11704E+03 rms(broyden)= 0.11704E+03 rms(prec ) = 0.11710E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0725 0.8643 0.8643 0.3987 0.2501 0.1350 0.0679 0.0657 0.0657 0.0527 0.0527 0.0391 0.0391 0.0222 0.0222 0.0189 0.0183 0.0183 0.0134 0.0134 0.0090 0.0090 0.0093 0.0084 0.0084 0.0062 0.0062 0.0058 0.0058 0.0048 0.0025 0.0025 0.0025 0.0021 0.0021 0.0017 0.0017 0.0015 0.0015 0.0011 0.0011 0.0001 0.0003 0.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12457.06346997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.53332208 PAW double counting = 13638.54731682 -13079.86232595 entropy T*S EENTRO = -0.00274157 eigenvalues EBANDS = -1190764.74120476 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1190177.74955805 eV energy without entropy = -1190177.74681648 energy(sigma->0) = -1190177.74864419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 99) --------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) :-0.2658725E+07 (-0.8833606E+06) number of electron 136.0239874 magnetization 1.3143999 augmentation part -6.4761272 magnetization -34.9427261 Broyden mixing: rms(total) = 0.14462E+03 rms(broyden)= 0.14462E+03 rms(prec ) = 0.14472E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0710 0.8651 0.8651 0.3995 0.2504 0.1347 0.0769 0.0647 0.0647 0.0492 0.0492 0.0401 0.0401 0.0216 0.0216 0.0183 0.0183 0.0179 0.0137 0.0137 0.0109 0.0092 0.0092 0.0082 0.0082 0.0062 0.0062 0.0053 0.0053 0.0047 0.0026 0.0026 0.0026 0.0023 0.0023 0.0019 0.0019 0.0021 0.0018 0.0011 0.0011 0.0001 0.0007 0.0003 0.0005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12456.95206099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.57435861 PAW double counting = 13632.11844011 -13073.45136221 entropy T*S EENTRO = -0.00921876 eigenvalues EBANDS = -3849491.46714372 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3848902.42951472 eV energy without entropy = -3848902.42029596 energy(sigma->0) = -3848902.42644180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 100) --------------------------------------- eigenvalue-minimisations : 2475 total energy-change (2. order) : 0.3045484E+07 (-0.7507986E+06) number of electron 137.4426459 magnetization 0.9427147 augmentation part -6.8994351 magnetization -35.2991449 Broyden mixing: rms(total) = 0.14679E+03 rms(broyden)= 0.14679E+03 rms(prec ) = 0.14687E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0357 0.4105 0.4105 0.0730 0.0730 0.0632 0.0632 0.0435 0.0435 0.0260 0.0260 0.0201 0.0214 0.0153 0.0153 0.0148 0.0131 0.0108 0.0094 0.0094 0.0081 0.0081 0.0069 0.0040 0.0040 0.0036 0.0036 0.0048 0.0026 0.0026 0.0033 0.0029 0.0029 0.0014 0.0014 0.0005 0.0012 0.0008 0.0008 0.0001 0.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12457.43096816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -257.47926948 PAW double counting = 13650.68340137 -13091.99705720 entropy T*S EENTRO = -0.01707504 eigenvalues EBANDS = -804004.52700126 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -803418.86178032 eV energy without entropy = -803418.84470528 energy(sigma->0) = -803418.85608864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 101) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.7544649E+06 (-0.1375843E+07) number of electron 137.2917752 magnetization 0.9611737 augmentation part -6.8094940 magnetization -40.9794275 Broyden mixing: rms(total) = 0.18239E+03 rms(broyden)= 0.18239E+03 rms(prec ) = 0.18248E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0347 0.4096 0.4096 0.0668 0.0668 0.0683 0.0683 0.0416 0.0416 0.0272 0.0272 0.0209 0.0190 0.0166 0.0166 0.0142 0.0115 0.0112 0.0080 0.0080 0.0067 0.0067 0.0065 0.0061 0.0061 0.0053 0.0043 0.0043 0.0034 0.0034 0.0025 0.0025 0.0023 0.0015 0.0015 0.0023 0.0023 0.0008 0.0008 0.0006 0.0014 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.44582026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.55685972 PAW double counting = 13275.25882908 -12716.36496050 entropy T*S EENTRO = 0.01104800 eigenvalues EBANDS = -1558468.61299510 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1557883.80456904 eV energy without entropy = -1557883.81561703 energy(sigma->0) = -1557883.80825170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 102) --------------------------------------- eigenvalue-minimisations : 2541 total energy-change (2. order) : 0.1360303E+06 (-0.1158320E+07) number of electron 136.4404367 magnetization 0.9708883 augmentation part -6.3591295 magnetization -35.4269513 Broyden mixing: rms(total) = 0.17257E+03 rms(broyden)= 0.17257E+03 rms(prec ) = 0.17266E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0341 0.4081 0.4081 0.0755 0.0755 0.0639 0.0639 0.0329 0.0315 0.0315 0.0265 0.0265 0.0191 0.0168 0.0143 0.0121 0.0121 0.0117 0.0117 0.0116 0.0084 0.0084 0.0068 0.0068 0.0054 0.0054 0.0039 0.0039 0.0039 0.0039 0.0038 0.0038 0.0022 0.0022 0.0018 0.0018 0.0013 0.0013 0.0015 0.0008 0.0008 0.0003 0.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.77909567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -255.77667077 PAW double counting = 13300.45421657 -12741.72238621 entropy T*S EENTRO = 0.00646822 eigenvalues EBANDS = -1422437.60182864 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1421853.51310703 eV energy without entropy = -1421853.51957525 energy(sigma->0) = -1421853.51526310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 103) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) : 0.4366415E+06 (-0.7709896E+06) number of electron 136.8610660 magnetization 1.0775356 augmentation part -6.3978565 magnetization -37.2030307 Broyden mixing: rms(total) = 0.19660E+03 rms(broyden)= 0.19660E+03 rms(prec ) = 0.19670E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0331 0.4070 0.4070 0.0688 0.0688 0.0602 0.0602 0.0349 0.0349 0.0329 0.0269 0.0269 0.0211 0.0180 0.0139 0.0128 0.0128 0.0121 0.0121 0.0113 0.0093 0.0093 0.0061 0.0061 0.0067 0.0051 0.0038 0.0038 0.0038 0.0034 0.0034 0.0026 0.0026 0.0023 0.0023 0.0022 0.0022 0.0015 0.0015 0.0014 0.0007 0.0007 0.0001 0.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.80956612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.96924774 PAW double counting = 13309.45723378 -12750.74937024 entropy T*S EENTRO = -0.00508797 eigenvalues EBANDS = -985794.79395441 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -985211.96380322 eV energy without entropy = -985211.95871526 energy(sigma->0) = -985211.96210724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 104) --------------------------------------- eigenvalue-minimisations : 2532 total energy-change (2. order) : 0.1091556E+06 (-0.5852768E+06) number of electron 136.3986154 magnetization 1.1728339 augmentation part -6.3197648 magnetization -36.9633087 Broyden mixing: rms(total) = 0.21334E+03 rms(broyden)= 0.21334E+03 rms(prec ) = 0.21343E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0326 0.4074 0.4074 0.0674 0.0674 0.0647 0.0647 0.0329 0.0301 0.0301 0.0286 0.0286 0.0208 0.0181 0.0125 0.0125 0.0141 0.0121 0.0121 0.0113 0.0096 0.0096 0.0065 0.0065 0.0065 0.0067 0.0047 0.0047 0.0044 0.0034 0.0034 0.0027 0.0025 0.0025 0.0023 0.0023 0.0019 0.0019 0.0020 0.0020 0.0014 0.0001 0.0008 0.0007 0.0007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 8961.81840177 -Hartree energ DENC = -12460.32612950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -256.40140550 PAW double counting = 13384.82153732 -12826.05861015 entropy T*S EENTRO = -0.00529164 eigenvalues EBANDS = -876640.27815314 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -876056.34186315 eV energy without entropy = -876056.33657151 energy(sigma->0) = -876056.34009927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 105) --------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 12 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------