vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.02 08:45:21 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 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 MAGMOM = 34*0 0.107 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.133 0.306 0.342- 2 0.981 0.166 0.293- 3 0.928 0.208 0.743- 31 0.41 4 0.012 0.767 0.506- 27 2.10 17 2.29 5 0.515 0.473 0.808- 6 0.401 0.865 0.767- 14 0.72 7 0.650 0.010 0.710- 24 1.75 21 2.41 25 2.44 8 0.033 0.745 0.076- 23 1.67 28 2.65 9 0.632 0.325 0.677- 10 0.905 0.491 0.543- 11 2.33 11 0.610 0.489 0.490- 10 2.33 12 0.903 0.053 0.147- 19 2.60 13 0.061 0.936 0.915- 14 0.325 0.884 0.783- 6 0.72 15 0.553 0.647 0.145- 22 2.29 16 2.42 16 0.292 0.584 0.198- 15 2.42 17 0.285 0.770 0.591- 4 2.29 18 0.283 0.321 0.637- 19 0.576 0.087 0.144- 12 2.60 20 2.66 20 0.438 0.161 0.963- 19 2.66 21 0.674 0.110 0.585- 24 2.03 7 2.41 22 0.607 0.723 0.990- 15 2.29 23 0.187 0.742 0.967- 8 1.67 24 0.848 0.044 0.660- 25 1.72 7 1.75 21 2.03 25 0.918 0.964 0.618- 33 1.27 24 1.72 7 2.44 26 0.339 0.904 0.400- 27 0.772 0.811 0.458- 4 2.10 28 0.911 0.664 0.253- 34 1.10 8 2.65 29 0.964 0.551 0.845- 30 0.699 0.400 0.168- 31 0.892 0.218 0.764- 3 0.41 32 0.577 0.616 0.752- 33 0.989 0.950 0.516- 25 1.27 34 0.888 0.701 0.329- 28 1.10 35 0.748 0.960 0.458- ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.133355630 0.306178990 0.341825180 0.980994430 0.165712920 0.292884270 0.928026250 0.208208000 0.742920560 0.011689810 0.767466170 0.506278000 0.515055900 0.473455280 0.808171430 0.401428700 0.864641870 0.766748540 0.650453680 0.009540760 0.709646680 0.032792270 0.744552600 0.075830830 0.631757170 0.324675040 0.676884060 0.904601910 0.491135010 0.542993940 0.609988340 0.488695240 0.489553800 0.903307810 0.052740740 0.146996020 0.061299580 0.936008100 0.914626370 0.325323340 0.884060200 0.782971070 0.552664060 0.646979060 0.145227670 0.292166750 0.583978800 0.198284540 0.285185700 0.770225420 0.591471590 0.283088220 0.321496800 0.637395380 0.576185510 0.086836780 0.143787260 0.437674860 0.160802950 0.962878760 0.674471590 0.110474950 0.584966000 0.606679400 0.723239270 0.990241250 0.187139300 0.742237830 0.966795870 0.848067510 0.044214570 0.660155650 0.917682900 0.964163370 0.618384300 0.338892550 0.904336380 0.400486520 0.771834420 0.811239060 0.457699040 0.910697870 0.664491150 0.252883100 0.964178550 0.550564800 0.845144110 0.699313930 0.400282560 0.167973160 0.891915060 0.218329190 0.764286710 0.577082090 0.615599900 0.752363610 0.989136390 0.950033870 0.515504040 0.887797580 0.700537870 0.328537700 0.747758140 0.959743890 0.458422170 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= 88 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 1 2 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 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 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 = 0.28E-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 20 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) 0.13335563 0.30617899 0.34182518 0.98099443 0.16571292 0.29288427 0.92802625 0.20820800 0.74292056 0.01168981 0.76746617 0.50627800 0.51505590 0.47345528 0.80817143 0.40142870 0.86464187 0.76674854 0.65045368 0.00954076 0.70964668 0.03279227 0.74455260 0.07583083 0.63175717 0.32467504 0.67688406 0.90460191 0.49113501 0.54299394 0.60998834 0.48869524 0.48955380 0.90330781 0.05274074 0.14699602 0.06129958 0.93600810 0.91462637 0.32532334 0.88406020 0.78297107 0.55266406 0.64697906 0.14522767 0.29216675 0.58397880 0.19828454 0.28518570 0.77022542 0.59147159 0.28308822 0.32149680 0.63739538 0.57618551 0.08683678 0.14378726 0.43767486 0.16080295 0.96287876 0.67447159 0.11047495 0.58496600 0.60667940 0.72323927 0.99024125 0.18713930 0.74223783 0.96679587 0.84806751 0.04421457 0.66015565 0.91768290 0.96416337 0.61838430 0.33889255 0.90433638 0.40048652 0.77183442 0.81123906 0.45769904 0.91069787 0.66449115 0.25288310 0.96417855 0.55056480 0.84514411 0.69931393 0.40028256 0.16797316 0.89191506 0.21832919 0.76428671 0.57708209 0.61559990 0.75236361 0.98913639 0.95003387 0.51550404 0.88779758 0.70053787 0.32853770 0.74775814 0.95974389 0.45842217 position of ions in cartesian coordinates (Angst): 1.02191753 6.02042810 3.70444835 7.51745842 3.25842972 3.17406298 7.11155796 4.09401472 8.05122327 0.08958018 15.09076405 5.48666632 3.94692487 9.30959852 8.75836391 3.07618827 17.00153955 8.30945328 4.98449160 0.18760092 7.69062558 0.25129044 14.64021223 0.82179842 4.84121837 6.38411778 7.33556855 6.93205490 9.65723682 5.88456651 4.67440165 9.60926337 5.30542181 6.92213808 1.03704644 1.59303409 0.46974481 18.40482087 9.91204377 2.49298529 17.38336412 8.48526106 4.23511996 12.72161395 1.57387002 2.23890302 11.48283354 2.14886111 2.18540654 15.14501946 6.40993140 2.16933334 6.32162373 6.90761946 4.41536718 1.70748029 1.55825992 3.35394622 3.16188449 10.43496747 5.16854324 2.17227999 6.33942863 4.64904491 14.22112609 10.73150189 1.43406717 14.59469668 10.47741821 6.49882614 0.86939551 7.15427842 7.03229583 18.95844076 6.70159144 2.59696750 17.78205667 4.34017654 5.91464434 15.95147476 4.96020350 6.97876885 13.06595593 2.74055990 7.38859665 10.82581072 9.15904646 5.35891258 7.87079601 1.82036881 6.83483430 4.29302870 8.28277379 4.42223776 12.10460239 8.15356006 7.57985107 18.68061099 5.58665131 6.80328164 13.77474619 3.56044847 5.73014540 18.87154008 4.96804025 -------------------------------------------------------------------------------------------------------- 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 186673. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3168. kBytes fftplans : 15017. kBytes grid : 53760. kBytes one-center: 215. kBytes wavefun : 84513. 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 0.1070000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1361 Maximum index for augmentation-charges 1052 (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 : 1408 total energy-change (2. order) : 0.1027510E+04 (-0.3790926E+04) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1696.27233179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -301.11599884 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = 0.00056360 eigenvalues EBANDS = -161.62582948 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1027.51032044 eV energy without entropy = 1027.50975683 energy(sigma->0) = 1027.51013257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.5641999E+03 (-0.5419391E+03) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1696.27233179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -301.11599884 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.00990181 eigenvalues EBANDS = -725.81521482 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 463.31046969 eV energy without entropy = 463.32037150 energy(sigma->0) = 463.31377030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1068363E+03 (-0.1024878E+03) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1696.27233179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -301.11599884 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.00274476 eigenvalues EBANDS = -832.65867819 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 356.47416337 eV energy without entropy = 356.47690813 energy(sigma->0) = 356.47507829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) :-0.1555729E+02 (-0.1485772E+02) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1696.27233179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -301.11599884 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = 0.00773034 eigenvalues EBANDS = -848.22644465 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 340.91687201 eV energy without entropy = 340.90914167 energy(sigma->0) = 340.91429523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1143457E+01 (-0.1081996E+01) number of electron 135.9999959 magnetization 0.0920900 augmentation part -7.6998473 magnetization 0.0872596 Broyden mixing: rms(total) = 0.10327E+03 rms(broyden)= 0.10327E+03 rms(prec ) = 0.10332E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1696.27233179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -301.11599884 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = 0.01233467 eigenvalues EBANDS = -849.37450571 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 339.77341527 eV energy without entropy = 339.76108060 energy(sigma->0) = 339.76930371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) : 0.2477049E+01 (-0.8867838E+02) number of electron 135.9999973 magnetization 0.0696152 augmentation part -7.2795165 magnetization 0.1544064 Broyden mixing: rms(total) = 0.23041E+02 rms(broyden)= 0.23040E+02 rms(prec ) = 0.23462E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8695 0.8695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1914.62808597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -292.82106459 PAW double counting = 912217.97416760 -911660.52983399 entropy T*S EENTRO = 0.03666421 eigenvalues EBANDS = -633.13669745 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 342.25046414 eV energy without entropy = 342.21379993 energy(sigma->0) = 342.23824274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.1125330E+02 (-0.7643695E+02) number of electron 135.9999964 magnetization 0.0644994 augmentation part -7.3561981 magnetization 0.0008579 Broyden mixing: rms(total) = 0.19039E+02 rms(broyden)= 0.19039E+02 rms(prec ) = 0.19848E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 1.4834 0.6284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1786.16329857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -294.19006541 PAW double counting = 717183.80430289 -716626.12021773 entropy T*S EENTRO = 0.00332446 eigenvalues EBANDS = -771.69219419 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 330.99716580 eV energy without entropy = 330.99384134 energy(sigma->0) = 330.99605765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.6019049E+01 (-0.1511130E+03) number of electron 135.9999977 magnetization 0.0634410 augmentation part -7.3616895 magnetization -0.0176369 Broyden mixing: rms(total) = 0.18182E+02 rms(broyden)= 0.18182E+02 rms(prec ) = 0.19063E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 1.4975 0.5365 0.3475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1871.39929438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -292.20884299 PAW double counting = 962144.49055191 -961587.58071209 entropy T*S EENTRO = 0.02669242 eigenvalues EBANDS = -693.70559234 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 324.97811688 eV energy without entropy = 324.95142446 energy(sigma->0) = 324.96921941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.6827377E+02 (-0.2730923E+02) number of electron 135.9999975 magnetization 0.0514457 augmentation part -7.5388884 magnetization 0.1642110 Broyden mixing: rms(total) = 0.17033E+02 rms(broyden)= 0.17033E+02 rms(prec ) = 0.17127E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7290 1.4718 0.5390 0.4526 0.4526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1812.32299103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -293.16620232 PAW double counting = 1044348.02377824 -1043791.04801475 entropy T*S EENTRO = -0.01759572 eigenvalues EBANDS = -683.57240465 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 393.25188412 eV energy without entropy = 393.26947984 energy(sigma->0) = 393.25774936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1295651E+01 (-0.9855674E+01) number of electron 135.9999969 magnetization 0.0431163 augmentation part -7.6409322 magnetization -0.1072577 Broyden mixing: rms(total) = 0.25385E+02 rms(broyden)= 0.25385E+02 rms(prec ) = 0.25405E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6414 1.2891 0.5666 0.5666 0.4584 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1829.55328947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -292.49813869 PAW double counting = 1079589.91653741 -1079033.12488613 entropy T*S EENTRO = -0.01992143 eigenvalues EBANDS = -665.52808049 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 394.54753554 eV energy without entropy = 394.56745697 energy(sigma->0) = 394.55417602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.6330701E+01 (-0.3262606E+01) number of electron 135.9999966 magnetization 0.0198819 augmentation part -7.6543827 magnetization 0.0305635 Broyden mixing: rms(total) = 0.24615E+02 rms(broyden)= 0.24615E+02 rms(prec ) = 0.24675E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6141 1.2734 0.6323 0.5782 0.5782 0.4635 0.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1820.53962458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -292.73679181 PAW double counting = 997995.09719288 -997437.99507465 entropy T*S EENTRO = -0.03767936 eigenvalues EBANDS = -680.92650200 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 388.21683482 eV energy without entropy = 388.25451419 energy(sigma->0) = 388.22939461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.6050845E+00 (-0.1156092E+01) number of electron 135.9999964 magnetization -0.0397441 augmentation part -7.6376581 magnetization 0.0862238 Broyden mixing: rms(total) = 0.22343E+02 rms(broyden)= 0.22343E+02 rms(prec ) = 0.22381E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7334 1.2962 1.4321 0.4363 0.4363 0.5175 0.5175 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1815.31840446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -293.13921009 PAW double counting = 916195.53053890 -915638.11042413 entropy T*S EENTRO = -0.01531616 eigenvalues EBANDS = -685.48057906 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 388.82191934 eV energy without entropy = 388.83723550 energy(sigma->0) = 388.82702473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.4727352E+01 (-0.1499400E+01) number of electron 135.9999963 magnetization 0.0082213 augmentation part -7.6719432 magnetization 0.3904194 Broyden mixing: rms(total) = 0.28097E+02 rms(broyden)= 0.28097E+02 rms(prec ) = 0.28168E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6555 1.3607 1.4364 0.4392 0.4392 0.4947 0.5221 0.5221 0.0294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1802.68347500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -293.31606141 PAW double counting = 792324.27770663 -791766.69773925 entropy T*S EENTRO = -0.04506020 eigenvalues EBANDS = -702.79611735 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 384.09456776 eV energy without entropy = 384.13962796 energy(sigma->0) = 384.10958783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1799479E+00 (-0.2380645E+00) number of electron 135.9999963 magnetization 0.2023504 augmentation part -7.6667806 magnetization 0.4243647 Broyden mixing: rms(total) = 0.26218E+02 rms(broyden)= 0.26218E+02 rms(prec ) = 0.26314E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6000 1.3140 1.4383 0.4438 0.4438 0.5257 0.5257 0.4904 0.1058 0.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1803.36859653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -293.30796889 PAW double counting = 871311.96086030 -870754.44779318 entropy T*S EENTRO = -0.01924706 eigenvalues EBANDS = -702.25794908 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 383.91461990 eV energy without entropy = 383.93386697 energy(sigma->0) = 383.92103559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.8093400E+01 (-0.1977293E+01) number of electron 135.9999965 magnetization 0.6116477 augmentation part -7.5860520 magnetization 0.3584478 Broyden mixing: rms(total) = 0.13305E+02 rms(broyden)= 0.13305E+02 rms(prec ) = 0.13378E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 1.6591 1.6591 1.5818 0.5646 0.5646 0.6981 0.4922 0.4922 0.4306 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1829.17323003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -292.30895777 PAW double counting = 1311034.53666833 -1310477.89547922 entropy T*S EENTRO = -0.02200827 eigenvalues EBANDS = -668.48428776 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.00801962 eV energy without entropy = 392.03002790 energy(sigma->0) = 392.01535572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2881843E+01 (-0.3348510E+01) number of electron 135.9999968 magnetization 0.5193753 augmentation part -7.5313117 magnetization 0.4684656 Broyden mixing: rms(total) = 0.15784E+02 rms(broyden)= 0.15784E+02 rms(prec ) = 0.15876E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7954 1.5171 1.5171 1.4839 0.6082 0.6082 0.7708 0.5573 0.5573 0.4265 0.4265 0.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.77308315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.71545703 PAW double counting = 2482621.85266468 -2482067.09022420 entropy T*S EENTRO = 0.00881145 eigenvalues EBANDS = -625.51184928 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 389.12617680 eV energy without entropy = 389.11736535 energy(sigma->0) = 389.12323965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.3965076E+01 (-0.1473397E+01) number of electron 135.9999970 magnetization 0.5101715 augmentation part -7.6407342 magnetization 0.5083897 Broyden mixing: rms(total) = 0.12484E+02 rms(broyden)= 0.12484E+02 rms(prec ) = 0.12543E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7466 1.4215 1.4215 1.3845 0.6965 0.6965 0.5733 0.5733 0.6395 0.4950 0.4950 0.2811 0.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1867.94284754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -290.01552805 PAW double counting = 2338917.61640018 -2338362.77119068 entropy T*S EENTRO = -0.00538001 eigenvalues EBANDS = -629.14551511 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 393.09125312 eV energy without entropy = 393.09663313 energy(sigma->0) = 393.09304646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2251774E+01 (-0.8722250E+00) number of electron 135.9999971 magnetization 0.5048979 augmentation part -7.6486133 magnetization 0.3847508 Broyden mixing: rms(total) = 0.14575E+02 rms(broyden)= 0.14575E+02 rms(prec ) = 0.14651E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 1.3989 1.3989 1.3850 0.7344 0.7344 0.5536 0.5536 0.6343 0.4970 0.4970 0.2754 0.2754 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1876.96544279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.67540103 PAW double counting = 2464379.30596330 -2463824.80156637 entropy T*S EENTRO = 0.00738979 eigenvalues EBANDS = -622.38677848 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 390.83947876 eV energy without entropy = 390.83208897 energy(sigma->0) = 390.83701549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2049045E+00 (-0.6584272E-01) number of electron 135.9999971 magnetization 0.4968240 augmentation part -7.6614871 magnetization 0.3755536 Broyden mixing: rms(total) = 0.12816E+02 rms(broyden)= 0.12816E+02 rms(prec ) = 0.12899E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 1.3873 1.3873 1.3912 0.7480 0.7480 0.5527 0.5527 0.6418 0.4931 0.4931 0.2760 0.2760 0.1657 0.0248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1876.32057474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.69495281 PAW double counting = 2456619.54392377 -2456065.03776059 entropy T*S EENTRO = 0.00504977 eigenvalues EBANDS = -622.80661647 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.04438326 eV energy without entropy = 391.03933350 energy(sigma->0) = 391.04270001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) : 0.2271370E+00 (-0.1062327E-01) number of electron 135.9999971 magnetization 0.4763431 augmentation part -7.6626644 magnetization 0.3510226 Broyden mixing: rms(total) = 0.12255E+02 rms(broyden)= 0.12255E+02 rms(prec ) = 0.12338E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6765 1.6208 1.1977 1.1977 0.8536 0.8536 0.4378 0.5456 0.5456 0.6829 0.5364 0.5364 0.3076 0.3076 0.2708 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1876.02676206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.71288251 PAW double counting = 2439073.76153200 -2438519.25362745 entropy T*S EENTRO = 0.00179405 eigenvalues EBANDS = -622.85384812 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.27152025 eV energy without entropy = 391.26972620 energy(sigma->0) = 391.27092223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2149167E+00 (-0.3027179E-01) number of electron 135.9999971 magnetization 0.4711028 augmentation part -7.6610952 magnetization 0.1761232 Broyden mixing: rms(total) = 0.11375E+02 rms(broyden)= 0.11375E+02 rms(prec ) = 0.11470E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6611 1.6294 1.1337 1.1337 0.9258 0.9258 0.5699 0.7074 0.5425 0.5425 0.5222 0.5222 0.3387 0.3387 0.2761 0.2761 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.47452409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.70892334 PAW double counting = 2410489.16334432 -2409934.71465594 entropy T*S EENTRO = 0.00349216 eigenvalues EBANDS = -623.56744393 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.05660352 eV energy without entropy = 391.05311136 energy(sigma->0) = 391.05543947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.3769609E+00 (-0.6624881E-02) number of electron 135.9999971 magnetization 0.4933150 augmentation part -7.6626877 magnetization 0.0938466 Broyden mixing: rms(total) = 0.10494E+02 rms(broyden)= 0.10494E+02 rms(prec ) = 0.10590E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 1.5862 1.0827 1.0827 0.6658 0.9324 0.9324 0.5586 0.5586 0.6413 0.5554 0.5554 0.3552 0.3552 0.3060 0.3060 0.2741 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1874.37651497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.76170445 PAW double counting = 2383565.16414265 -2383010.68682603 entropy T*S EENTRO = 0.00265158 eigenvalues EBANDS = -624.26349871 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.43356441 eV energy without entropy = 391.43091283 energy(sigma->0) = 391.43268055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.2626949E+00 (-0.6501724E-01) number of electron 135.9999971 magnetization 0.4547489 augmentation part -7.6650565 magnetization -0.3720294 Broyden mixing: rms(total) = 0.95869E+01 rms(broyden)= 0.95869E+01 rms(prec ) = 0.96837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6465 1.5814 1.1257 1.1257 0.8807 0.8807 0.5498 0.5498 0.6549 0.6549 0.5695 0.5695 0.4291 0.4291 0.4934 0.3231 0.3231 0.2738 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1874.12803325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.74425138 PAW double counting = 2348343.70946548 -2347789.24032361 entropy T*S EENTRO = 0.00058000 eigenvalues EBANDS = -624.25649225 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.69625933 eV energy without entropy = 391.69567933 energy(sigma->0) = 391.69606600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.6318119E+00 (-0.6207663E-01) number of electron 135.9999971 magnetization 0.4694295 augmentation part -7.6646650 magnetization 0.0966229 Broyden mixing: rms(total) = 0.10351E+02 rms(broyden)= 0.10351E+02 rms(prec ) = 0.10456E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6126 1.5826 1.1259 1.1259 0.8815 0.8815 0.5397 0.5397 0.6556 0.6556 0.5681 0.5681 0.4284 0.4284 0.4930 0.3234 0.3234 0.2738 0.2231 0.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.92867719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.70408294 PAW double counting = 2385794.97203578 -2385240.54580705 entropy T*S EENTRO = 0.01571209 eigenvalues EBANDS = -623.10004760 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.06444744 eV energy without entropy = 391.04873534 energy(sigma->0) = 391.05921007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.3113628E-01 (-0.4541443E-02) number of electron 135.9999971 magnetization 0.4527647 augmentation part -7.6669991 magnetization -0.0049005 Broyden mixing: rms(total) = 0.10228E+02 rms(broyden)= 0.10228E+02 rms(prec ) = 0.10335E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6367 1.5718 1.1465 1.1465 0.6908 0.8568 0.8568 0.5748 0.5748 0.6955 0.6955 0.5598 0.5598 0.4641 0.4641 0.4753 0.3248 0.3248 0.2692 0.2692 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1876.09018637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.69978912 PAW double counting = 2383292.45366256 -2382738.02566798 entropy T*S EENTRO = 0.01484454 eigenvalues EBANDS = -622.97486682 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.03331115 eV energy without entropy = 391.01846661 energy(sigma->0) = 391.02836297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.9333898E-01 (-0.2094071E-02) number of electron 135.9999971 magnetization 0.4083740 augmentation part -7.6671666 magnetization -0.0035355 Broyden mixing: rms(total) = 0.10125E+02 rms(broyden)= 0.10125E+02 rms(prec ) = 0.10232E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 1.5723 0.8103 0.8103 1.0314 1.0314 0.9386 0.9386 0.6597 0.6597 0.7026 0.7026 0.5321 0.5321 0.4502 0.4502 0.4670 0.3345 0.3345 0.2776 0.2717 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.89026878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.71233988 PAW double counting = 2379518.70128387 -2378964.26905609 entropy T*S EENTRO = 0.01969107 eigenvalues EBANDS = -623.07797440 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.12665013 eV energy without entropy = 391.10695906 energy(sigma->0) = 391.12008644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6250856E+00 (-0.2309152E-01) number of electron 135.9999971 magnetization 0.4048112 augmentation part -7.6709526 magnetization 0.0517235 Broyden mixing: rms(total) = 0.92986E+01 rms(broyden)= 0.92986E+01 rms(prec ) = 0.94020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6245 1.5715 1.0349 1.0349 0.8035 0.8035 0.9395 0.9395 0.6510 0.6510 0.7036 0.7036 0.5333 0.5333 0.4472 0.4472 0.4660 0.3349 0.3349 0.2785 0.2715 0.2166 0.0384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1874.28628592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.77575881 PAW double counting = 2342238.74935442 -2341684.27477096 entropy T*S EENTRO = 0.02147802 eigenvalues EBANDS = -624.03759533 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.75173576 eV energy without entropy = 391.73025775 energy(sigma->0) = 391.74457642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) : 0.4767771E-03 (-0.3054833E-02) number of electron 135.9999971 magnetization 0.3415215 augmentation part -7.6708029 magnetization 0.0283472 Broyden mixing: rms(total) = 0.93455E+01 rms(broyden)= 0.93455E+01 rms(prec ) = 0.94483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6849 1.5746 1.0992 1.0992 0.9546 0.9546 0.8241 1.0334 1.0334 0.7460 0.7460 0.7112 0.7112 0.5319 0.5319 0.4669 0.4669 0.4736 0.3488 0.3488 0.3041 0.3041 0.2714 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1874.44128546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.77110294 PAW double counting = 2348610.96642868 -2348056.50014529 entropy T*S EENTRO = 0.01937909 eigenvalues EBANDS = -623.87637590 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.75221254 eV energy without entropy = 391.73283345 energy(sigma->0) = 391.74575284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) : 0.3469775E+00 (-0.4961859E-01) number of electron 135.9999971 magnetization 0.3342749 augmentation part -7.6724168 magnetization 0.5230819 Broyden mixing: rms(total) = 0.93896E+01 rms(broyden)= 0.93896E+01 rms(prec ) = 0.94829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 1.5733 1.1009 1.1009 0.9516 0.9516 0.8215 1.0327 1.0327 0.7444 0.7444 0.7118 0.7118 0.5322 0.5322 0.4662 0.4662 0.4733 0.3499 0.3499 0.3047 0.3047 0.2714 0.2176 0.0218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1873.85679023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.78557368 PAW double counting = 2356450.87707314 -2355896.42383911 entropy T*S EENTRO = 0.01579759 eigenvalues EBANDS = -624.08279197 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.09919009 eV energy without entropy = 392.08339250 energy(sigma->0) = 392.09392422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4436881E-03 (-0.4176116E-02) number of electron 135.9999971 magnetization 0.3136227 augmentation part -7.6720592 magnetization 0.5589972 Broyden mixing: rms(total) = 0.91788E+01 rms(broyden)= 0.91788E+01 rms(prec ) = 0.92732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 1.5757 1.0872 1.0872 0.9460 0.9460 0.8148 1.0234 1.0234 0.7326 0.7326 0.7043 0.7043 0.5352 0.5352 0.4524 0.4524 0.4691 0.3516 0.3516 0.3069 0.3069 0.2708 0.2176 0.2955 0.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1873.83658476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.78324091 PAW double counting = 2355913.38177859 -2355358.92915663 entropy T*S EENTRO = 0.01570476 eigenvalues EBANDS = -624.10418161 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.09963377 eV energy without entropy = 392.08392901 energy(sigma->0) = 392.09439885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.3559296E+00 (-0.8174390E-02) number of electron 135.9999971 magnetization 0.2984370 augmentation part -7.6762976 magnetization 0.5819603 Broyden mixing: rms(total) = 0.86523E+01 rms(broyden)= 0.86523E+01 rms(prec ) = 0.87430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 1.6615 1.1190 1.1190 1.0862 1.0862 1.1595 1.1595 0.7616 1.1133 1.1133 0.7501 0.7501 0.5355 0.5355 0.6550 0.6550 0.4525 0.4525 0.4916 0.3509 0.3509 0.3312 0.3312 0.2175 0.2872 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1873.14998628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.80720509 PAW double counting = 2335085.74304858 -2334531.28386193 entropy T*S EENTRO = 0.01588141 eigenvalues EBANDS = -624.41762767 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.45556337 eV energy without entropy = 392.43968196 energy(sigma->0) = 392.45026957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) : 0.2048747E+00 (-0.1343546E+00) number of electron 135.9999972 magnetization 0.3009041 augmentation part -7.6913716 magnetization 0.8924390 Broyden mixing: rms(total) = 0.69451E+01 rms(broyden)= 0.69450E+01 rms(prec ) = 0.70440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6991 1.6043 1.0485 1.0485 1.0502 1.0502 1.0711 1.0711 1.1348 1.1348 0.7602 0.7559 0.7559 0.4601 0.5349 0.5349 0.6338 0.6338 0.5280 0.4488 0.4488 0.3510 0.3510 0.3439 0.3439 0.2901 0.2696 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1872.30182053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.77398799 PAW double counting = 2241303.94425769 -2240749.39193841 entropy T*S EENTRO = 0.02532840 eigenvalues EBANDS = -625.19671547 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.66043804 eV energy without entropy = 392.63510964 energy(sigma->0) = 392.65199524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.8124071E+00 (-0.1233430E+00) number of electron 135.9999972 magnetization 0.2793685 augmentation part -7.6981607 magnetization 0.8874925 Broyden mixing: rms(total) = 0.86681E+01 rms(broyden)= 0.86681E+01 rms(prec ) = 0.87722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7329 1.3037 1.3037 1.6761 1.1700 1.1700 0.8436 0.8115 1.0340 1.0340 1.1768 1.1768 0.7654 0.7654 0.5343 0.5343 0.6505 0.6505 0.4654 0.4654 0.4731 0.3518 0.3518 0.3445 0.3445 0.3404 0.2963 0.2701 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.21322755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.67322981 PAW double counting = 2352689.88633621 -2352135.47923768 entropy T*S EENTRO = 0.02276194 eigenvalues EBANDS = -623.05068648 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 391.84803096 eV energy without entropy = 391.82526902 energy(sigma->0) = 391.84044365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5769635E+00 (-0.4298368E-01) number of electron 135.9999972 magnetization 0.2821786 augmentation part -7.6976743 magnetization 0.5836253 Broyden mixing: rms(total) = 0.86615E+01 rms(broyden)= 0.86615E+01 rms(prec ) = 0.87569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 1.3667 1.3667 1.6948 1.1770 1.1770 1.0690 1.0690 1.1800 1.1800 0.8929 0.7901 0.7657 0.7657 0.6541 0.6541 0.5343 0.5343 0.4644 0.4644 0.4692 0.3392 0.3392 0.3462 0.3462 0.3038 0.3038 0.2709 0.2175 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1874.44748173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.67602392 PAW double counting = 2358034.79185683 -2357480.43545388 entropy T*S EENTRO = 0.01956069 eigenvalues EBANDS = -623.18277791 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.42499443 eV energy without entropy = 392.40543373 energy(sigma->0) = 392.41847419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1949959E+00 (-0.1122753E-01) number of electron 135.9999972 magnetization 0.3304542 augmentation part -7.6936128 magnetization 0.4515212 Broyden mixing: rms(total) = 0.82463E+01 rms(broyden)= 0.82463E+01 rms(prec ) = 0.83415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7262 1.4071 1.4071 1.7445 1.1673 1.1673 0.9266 1.0932 1.0932 1.1684 1.1684 0.7766 0.7603 0.7603 0.6459 0.6459 0.5344 0.5344 0.4189 0.4189 0.4630 0.4630 0.4637 0.3581 0.3581 0.3717 0.3439 0.3439 0.2936 0.2700 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1874.22087027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.67020982 PAW double counting = 2358451.65980572 -2357897.31553658 entropy T*S EENTRO = 0.01931871 eigenvalues EBANDS = -623.20783175 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.61999036 eV energy without entropy = 392.60067165 energy(sigma->0) = 392.61355079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4196970E+00 (-0.1575085E-01) number of electron 135.9999972 magnetization 0.4152492 augmentation part -7.6917322 magnetization 0.2670113 Broyden mixing: rms(total) = 0.90008E+01 rms(broyden)= 0.90008E+01 rms(prec ) = 0.90942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 1.5661 1.5661 1.7653 1.1819 1.1819 0.9656 1.1272 1.1272 1.1786 1.1786 0.7683 0.7616 0.7616 0.7451 0.7451 0.5343 0.5343 0.6363 0.6363 0.4745 0.4745 0.5002 0.3784 0.3784 0.3682 0.3682 0.3399 0.3399 0.2175 0.2922 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.60538410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.57648909 PAW double counting = 2401009.41493813 -2400455.11258269 entropy T*S EENTRO = 0.02093719 eigenvalues EBANDS = -622.29644039 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.20029340 eV energy without entropy = 392.17935621 energy(sigma->0) = 392.19331434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) : 0.5996384E+00 (-0.2537209E+00) number of electron 135.9999972 magnetization 0.6420632 augmentation part -7.6884895 magnetization -0.1751278 Broyden mixing: rms(total) = 0.98749E+01 rms(broyden)= 0.98749E+01 rms(prec ) = 0.99534E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 1.8288 1.8288 1.6960 1.2443 1.2443 1.2395 1.2395 0.9830 1.2124 1.2124 0.7643 0.9749 0.9749 0.7847 0.7847 0.6750 0.6750 0.5342 0.5342 0.4864 0.4864 0.4323 0.4323 0.4469 0.4469 0.3726 0.3726 0.3421 0.3421 0.2926 0.2699 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.78239749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.21004171 PAW double counting = 2451745.89706152 -2451191.62247864 entropy T*S EENTRO = 0.02766939 eigenvalues EBANDS = -621.86519557 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 392.79993183 eV energy without entropy = 392.77226244 energy(sigma->0) = 392.79070870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1458940E+02 (-0.5375342E+01) number of electron 135.9999972 magnetization 0.7400877 augmentation part -7.6623787 magnetization -0.8790799 Broyden mixing: rms(total) = 0.14575E+02 rms(broyden)= 0.14575E+02 rms(prec ) = 0.14626E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7973 1.9362 1.9362 1.7053 1.2719 1.2719 1.3096 1.3096 0.9865 0.7633 1.2411 1.2411 1.0084 1.0084 0.7819 0.7819 0.5341 0.5341 0.6401 0.6401 0.4682 0.4682 0.4822 0.4822 0.5070 0.3910 0.3910 0.3786 0.3786 0.3415 0.3415 0.2175 0.2699 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1883.53586414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.61653574 PAW double counting = 2716849.35954603 -2716295.32846898 entropy T*S EENTRO = 0.03083082 eigenvalues EBANDS = -609.87549054 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.38933180 eV energy without entropy = 407.35850098 energy(sigma->0) = 407.37905486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7522042E+01 (-0.1117748E+01) number of electron 135.9999971 magnetization 0.8114208 augmentation part -7.6471045 magnetization -0.8209831 Broyden mixing: rms(total) = 0.16563E+02 rms(broyden)= 0.16563E+02 rms(prec ) = 0.16605E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 1.9553 1.9553 1.6941 1.2809 1.2809 1.3153 1.3153 0.9876 1.2381 1.2381 0.7628 1.0256 1.0256 0.7819 0.7819 0.6559 0.6559 0.5342 0.5342 0.5197 0.5197 0.4805 0.4805 0.5098 0.4018 0.4018 0.3755 0.3755 0.3621 0.3401 0.3401 0.2175 0.2699 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1885.74773164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -273.19906789 PAW double counting = 2818841.06162222 -2818287.12546235 entropy T*S EENTRO = 0.02521004 eigenvalues EBANDS = -605.45851089 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 414.91137384 eV energy without entropy = 414.88616380 energy(sigma->0) = 414.90297049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1057501E+01 (-0.3669237E+00) number of electron 135.9999971 magnetization 0.9835596 augmentation part -7.6403309 magnetization -0.7422089 Broyden mixing: rms(total) = 0.17507E+02 rms(broyden)= 0.17507E+02 rms(prec ) = 0.17545E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 1.9387 1.9387 1.8171 1.2841 1.2841 0.9886 1.2722 1.2722 0.7623 1.1147 1.1147 1.1884 1.1884 0.7808 0.7808 0.7982 0.7982 0.6818 0.6818 0.5341 0.5341 0.4949 0.4949 0.4768 0.4768 0.4851 0.4067 0.4067 0.3809 0.3809 0.3418 0.3418 0.2925 0.2699 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1887.16184313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -273.12049999 PAW double counting = 2873177.67699122 -2872623.80500041 entropy T*S EENTRO = 0.02080128 eigenvalues EBANDS = -602.99688868 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 415.96887463 eV energy without entropy = 415.94807335 energy(sigma->0) = 415.96194087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1441668E+02 (-0.2643269E+01) number of electron 135.9999971 magnetization 1.1137144 augmentation part -7.6176419 magnetization -0.3033690 Broyden mixing: rms(total) = 0.17877E+02 rms(broyden)= 0.17877E+02 rms(prec ) = 0.17910E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7992 1.9262 1.9262 1.6029 1.2768 1.2768 0.9890 1.2711 1.2711 1.2788 1.2788 0.7621 1.1548 1.1548 0.7948 0.7948 0.7818 0.7818 0.7599 0.7599 0.5339 0.5339 0.4979 0.4979 0.4920 0.4920 0.4690 0.4044 0.4044 0.3788 0.3788 0.3856 0.3407 0.3407 0.2925 0.2699 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1890.76325919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -283.65897632 PAW double counting = 2891549.46738892 -2890995.65279937 entropy T*S EENTRO = 0.00504479 eigenvalues EBANDS = -603.20051990 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 401.55219328 eV energy without entropy = 401.54714849 energy(sigma->0) = 401.55051168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2544394E+01 (-0.1990595E+01) number of electron 135.9999971 magnetization 1.0740214 augmentation part -7.6212825 magnetization -0.2731242 Broyden mixing: rms(total) = 0.15924E+02 rms(broyden)= 0.15924E+02 rms(prec ) = 0.15964E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7890 1.9179 1.9179 1.6443 1.3764 1.3764 1.2683 1.2683 0.9891 1.2462 1.2462 0.7621 1.1569 1.1569 0.8034 0.8034 0.7419 0.7419 0.7378 0.7378 0.5331 0.5331 0.4594 0.4594 0.5134 0.5134 0.4579 0.4014 0.4014 0.4047 0.4047 0.3766 0.3766 0.3425 0.3425 0.2175 0.2699 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1889.03244885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.11801114 PAW double counting = 2761565.94077100 -2761011.98040358 entropy T*S EENTRO = -0.01174404 eigenvalues EBANDS = -606.14567808 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 399.00779965 eV energy without entropy = 399.01954370 energy(sigma->0) = 399.01171433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2349155E+00 (-0.3575771E+00) number of electron 135.9999971 magnetization 1.0838359 augmentation part -7.6314885 magnetization -0.9092372 Broyden mixing: rms(total) = 0.15887E+02 rms(broyden)= 0.15887E+02 rms(prec ) = 0.15923E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 1.9166 1.9166 1.6751 1.3857 1.3857 1.2677 1.2677 0.9891 1.2469 1.2469 0.7621 1.1534 1.1534 0.8029 0.8029 0.7380 0.7380 0.7369 0.7369 0.5331 0.5331 0.4502 0.4502 0.5108 0.5108 0.4549 0.3977 0.3977 0.4029 0.4029 0.3760 0.3760 0.3427 0.3427 0.2925 0.2699 0.2175 0.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1888.53524652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.14126892 PAW double counting = 2770053.19758255 -2769499.25093541 entropy T*S EENTRO = -0.01049778 eigenvalues EBANDS = -606.37223313 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 399.24271514 eV energy without entropy = 399.25321292 energy(sigma->0) = 399.24621440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5747038E-01 (-0.8519185E-01) number of electron 135.9999971 magnetization 1.0558203 augmentation part -7.6309513 magnetization -1.1556006 Broyden mixing: rms(total) = 0.15800E+02 rms(broyden)= 0.15800E+02 rms(prec ) = 0.15839E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7598 1.9174 1.9174 1.6359 1.2691 1.2691 1.3406 1.3406 0.9891 1.2631 1.2631 0.7620 1.0613 1.0613 0.8077 0.8077 0.7616 0.7616 0.8123 0.8123 0.5335 0.5335 0.5037 0.5037 0.4510 0.4510 0.4499 0.4042 0.4042 0.3941 0.3941 0.3753 0.3753 0.3428 0.3428 0.2925 0.2699 0.2175 0.2699 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1888.73731075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -284.97354320 PAW double counting = 2766262.73482969 -2765708.78751557 entropy T*S EENTRO = -0.00313255 eigenvalues EBANDS = -606.40339721 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 399.18524476 eV energy without entropy = 399.18837731 energy(sigma->0) = 399.18628894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1626944E+01 (-0.7151909E-01) number of electron 135.9999971 magnetization 0.9968625 augmentation part -7.6309162 magnetization -1.3281687 Broyden mixing: rms(total) = 0.15739E+02 rms(broyden)= 0.15739E+02 rms(prec ) = 0.15779E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7529 1.9162 1.9162 1.2678 1.2678 1.3495 1.3495 0.9890 1.4227 1.4227 1.2774 1.2774 0.7620 0.8089 0.8089 0.9217 0.7608 0.7608 0.8085 0.8085 0.5335 0.5335 0.3791 0.3791 0.4694 0.4694 0.5083 0.5083 0.4470 0.4020 0.4020 0.3943 0.3943 0.3755 0.3755 0.3428 0.3428 0.2925 0.2699 0.2175 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1888.95351239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.89364612 PAW double counting = 2759570.06708711 -2759016.10514765 entropy T*S EENTRO = 0.00738829 eigenvalues EBANDS = -606.91918295 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 397.55830064 eV energy without entropy = 397.55091236 energy(sigma->0) = 397.55583788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2775387E+00 (-0.1017393E+00) number of electron 135.9999972 magnetization 0.9393171 augmentation part -7.6340228 magnetization -1.4815105 Broyden mixing: rms(total) = 0.15112E+02 rms(broyden)= 0.15112E+02 rms(prec ) = 0.15151E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 1.9135 1.9135 1.2666 1.2666 1.3429 1.3429 0.9889 1.4334 1.4334 1.2927 1.2927 0.7620 0.8034 0.8034 0.9248 0.7481 0.7481 0.7943 0.7943 0.5323 0.5323 0.5331 0.5331 0.4712 0.4712 0.5078 0.5078 0.4423 0.4030 0.4030 0.4091 0.4091 0.3768 0.3768 0.3426 0.3426 0.2925 0.2699 0.2175 0.3312 0.3312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1887.86549576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -286.32210042 PAW double counting = 2720562.05564755 -2720008.03813979 entropy T*S EENTRO = 0.00311319 eigenvalues EBANDS = -607.90757719 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 397.28076193 eV energy without entropy = 397.27764874 energy(sigma->0) = 397.27972420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.3666381E+00 (-0.9903136E-01) number of electron 135.9999972 magnetization 0.8910302 augmentation part -7.6294723 magnetization -1.3674208 Broyden mixing: rms(total) = 0.15229E+02 rms(broyden)= 0.15229E+02 rms(prec ) = 0.15268E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7675 1.8963 1.8963 1.7617 1.4217 1.4217 1.2606 1.2606 0.9888 1.2509 1.2509 0.7619 1.1540 1.1540 0.7918 0.7918 0.7942 0.7942 0.7125 0.7125 0.7243 0.7243 0.5782 0.5782 0.5340 0.5340 0.5067 0.5067 0.4487 0.4487 0.4496 0.4071 0.4071 0.3814 0.3814 0.3774 0.3774 0.2175 0.3419 0.3419 0.2699 0.2925 0.3281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1887.66890916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -286.03510535 PAW double counting = 2725878.38706795 -2725324.36057158 entropy T*S EENTRO = -0.00321865 eigenvalues EBANDS = -608.02717753 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 397.64740003 eV energy without entropy = 397.65061868 energy(sigma->0) = 397.64847291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) : 0.4530002E+00 (-0.8699447E-01) number of electron 135.9999972 magnetization 0.8997065 augmentation part -7.6275585 magnetization -1.2315542 Broyden mixing: rms(total) = 0.15412E+02 rms(broyden)= 0.15412E+02 rms(prec ) = 0.15450E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7539 1.9011 1.9011 1.6838 1.3965 1.3965 1.2618 1.2618 0.9888 1.2537 1.2537 0.7620 1.1803 1.1803 0.7501 0.7501 0.7914 0.7914 0.7020 0.7020 0.6103 0.6103 0.7265 0.7265 0.2592 0.5341 0.5341 0.5031 0.5031 0.4599 0.4599 0.4511 0.4076 0.4076 0.3800 0.3800 0.3785 0.3785 0.2175 0.3417 0.3417 0.2699 0.2925 0.3367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1887.43804550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.87312248 PAW double counting = 2737024.58222735 -2736470.56446467 entropy T*S EENTRO = -0.01076529 eigenvalues EBANDS = -607.95074354 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 398.10040023 eV energy without entropy = 398.11116551 energy(sigma->0) = 398.10398866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.9609995E+00 (-0.3984758E+00) number of electron 135.9999971 magnetization 0.9126116 augmentation part -7.6290118 magnetization -0.5417864 Broyden mixing: rms(total) = 0.14972E+02 rms(broyden)= 0.14972E+02 rms(prec ) = 0.15002E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7424 1.9022 1.9022 1.6896 1.3844 1.3844 1.2618 1.2618 0.9888 1.2635 1.2635 0.7620 1.1823 1.1823 0.7597 0.7597 0.7898 0.7898 0.3854 0.7021 0.7021 0.6166 0.6166 0.7233 0.7233 0.5341 0.5341 0.5025 0.5025 0.4619 0.4619 0.4519 0.4073 0.4073 0.3805 0.3805 0.3786 0.3786 0.3417 0.3417 0.2175 0.2699 0.2925 0.3346 0.0875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1887.18416980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.60394095 PAW double counting = 2719949.75162612 -2719395.70930354 entropy T*S EENTRO = -0.00863305 eigenvalues EBANDS = -607.53949339 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 399.06139973 eV energy without entropy = 399.07003278 energy(sigma->0) = 399.06427742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) : 0.5883710E+00 (-0.5179021E-01) number of electron 135.9999971 magnetization 0.8122245 augmentation part -7.6290395 magnetization -0.6167351 Broyden mixing: rms(total) = 0.14685E+02 rms(broyden)= 0.14685E+02 rms(prec ) = 0.14714E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 2.3804 1.7319 1.7319 1.6691 1.6691 1.3476 1.3476 1.0531 1.0531 1.3768 1.3768 0.6929 0.7340 0.7340 0.8655 0.8655 0.6280 0.6280 0.5784 0.5784 0.3446 0.3446 0.5929 0.5064 0.5064 0.5190 0.5190 0.1687 0.3618 0.3618 0.4127 0.4127 0.2681 0.2918 0.2918 0.3757 0.3757 0.4290 0.4103 0.3914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1887.25643780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.38274461 PAW double counting = 2711887.41715619 -2711333.36786102 entropy T*S EENTRO = -0.00950004 eigenvalues EBANDS = -607.10615630 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 399.64977076 eV energy without entropy = 399.65927080 energy(sigma->0) = 399.65293744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5241909E+01 (-0.1366525E+01) number of electron 135.9999970 magnetization 0.6858518 augmentation part -7.6383490 magnetization 0.3946794 Broyden mixing: rms(total) = 0.69124E+01 rms(broyden)= 0.69124E+01 rms(prec ) = 0.69365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7559 2.3958 1.7852 1.7852 1.3324 1.3324 1.0689 1.0689 1.5775 1.5775 1.3552 1.3552 0.6980 0.7457 0.7457 0.8719 0.8719 0.5862 0.5862 0.5335 0.5335 0.3807 0.3807 0.5295 0.5295 0.5909 0.5257 0.5257 0.1849 0.1849 0.3568 0.3568 0.3944 0.3944 0.2669 0.2871 0.2871 0.3737 0.3737 0.4226 0.4226 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1873.80958858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -283.97416502 PAW double counting = 2322729.10819806 -2322174.58251733 entropy T*S EENTRO = 0.01657785 eigenvalues EBANDS = -617.22213936 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.89167996 eV energy without entropy = 404.87510211 energy(sigma->0) = 404.88615401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) : 0.4312054E-01 (-0.6176309E+00) number of electron 135.9999970 magnetization 0.6662556 augmentation part -7.6067950 magnetization 0.0939512 Broyden mixing: rms(total) = 0.62581E+01 rms(broyden)= 0.62580E+01 rms(prec ) = 0.62833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.4025 1.8367 1.8367 1.3280 1.3280 1.0724 1.0724 1.5668 1.5668 1.3508 1.3508 0.6967 0.7438 0.7438 0.8716 0.8716 0.2192 0.5607 0.5607 0.6129 0.6129 0.4152 0.4152 0.5383 0.5383 0.5929 0.5491 0.5491 0.1781 0.3364 0.3364 0.3857 0.3857 0.3913 0.3913 0.4300 0.4300 0.4144 0.2934 0.2934 0.2634 0.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1872.73126034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -283.78627705 PAW double counting = 2342929.66546500 -2342375.17692095 entropy T*S EENTRO = 0.02850127 eigenvalues EBANDS = -618.42002177 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.93480050 eV energy without entropy = 404.90629923 energy(sigma->0) = 404.92530007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1713814E+01 (-0.9412066E-01) number of electron 135.9999970 magnetization 0.6618491 augmentation part -7.6052445 magnetization 0.6911598 Broyden mixing: rms(total) = 0.55652E+01 rms(broyden)= 0.55651E+01 rms(prec ) = 0.56001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7376 2.4040 1.8418 1.8418 1.3282 1.3282 1.0734 1.0734 1.5848 1.5848 1.3165 1.3165 0.6960 0.7424 0.7424 0.8772 0.8772 0.2646 0.5589 0.5589 0.6206 0.6206 0.0705 0.5425 0.5425 0.4214 0.4214 0.5592 0.5592 0.5516 0.3291 0.3291 0.1976 0.3886 0.3886 0.4326 0.4326 0.4150 0.3735 0.3735 0.2571 0.2881 0.2881 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1872.00602152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -282.54991484 PAW double counting = 2330035.33702100 -2329480.88669164 entropy T*S EENTRO = 0.00282452 eigenvalues EBANDS = -618.60391768 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.64861418 eV energy without entropy = 406.64578966 energy(sigma->0) = 406.64767268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.7048987E-01 (-0.1678609E-01) number of electron 135.9999970 magnetization 0.6818741 augmentation part -7.6053431 magnetization 0.9535784 Broyden mixing: rms(total) = 0.46199E+01 rms(broyden)= 0.46198E+01 rms(prec ) = 0.46616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 2.4006 1.8511 1.8511 1.3283 1.3283 1.0720 1.0720 1.5909 1.5909 1.3183 1.3183 0.6896 0.7442 0.7442 0.8725 0.8725 0.2834 0.5551 0.5551 0.6229 0.6229 0.0442 0.5420 0.5420 0.4231 0.4231 0.5531 0.5531 0.5660 0.1253 0.3232 0.3232 0.3894 0.3894 0.4279 0.4279 0.4286 0.3731 0.3731 0.1991 0.2535 0.2890 0.2890 0.3032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1871.98570735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -282.60807148 PAW double counting = 2328572.87605091 -2328018.42412119 entropy T*S EENTRO = 0.00035014 eigenvalues EBANDS = -618.63569106 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.57812431 eV energy without entropy = 406.57777417 energy(sigma->0) = 406.57800760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.7349687E+00 (-0.5343245E-01) number of electron 135.9999970 magnetization 0.7756591 augmentation part -7.6068474 magnetization 1.0236857 Broyden mixing: rms(total) = 0.42120E+01 rms(broyden)= 0.42120E+01 rms(prec ) = 0.42596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.1451 2.0774 2.0774 1.1186 1.3862 1.3862 0.9261 1.3299 0.6444 0.8467 0.8467 1.0380 1.0380 0.2769 0.5753 0.5753 0.7524 0.7524 0.0553 0.6341 0.6341 0.5300 0.5300 0.2676 0.2676 0.1157 0.3492 0.3492 0.4641 0.4641 0.3945 0.3945 0.4356 0.4356 0.4112 0.2699 0.3649 0.3206 0.3245 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1872.08177214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -283.14283859 PAW double counting = 2304171.78684699 -2303617.32239528 entropy T*S EENTRO = -0.00200737 eigenvalues EBANDS = -618.74999233 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 405.84315562 eV energy without entropy = 405.84516299 energy(sigma->0) = 405.84382474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.9221375E+01 (-0.8956825E+00) number of electron 135.9999970 magnetization 0.3906847 augmentation part -7.6027064 magnetization 0.6366640 Broyden mixing: rms(total) = 0.68496E+01 rms(broyden)= 0.68494E+01 rms(prec ) = 0.68762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 2.1451 2.0833 2.0833 1.1510 1.4077 1.4077 0.9450 0.7334 0.9212 0.9212 1.2360 1.0073 1.0073 0.5752 0.5752 0.1972 0.7533 0.7533 0.3218 0.3218 0.6658 0.6658 0.5336 0.5336 0.1580 0.1580 0.3532 0.3532 0.4551 0.4551 0.4964 0.4052 0.4052 0.4177 0.4177 0.2618 0.2907 0.2907 0.3451 0.4120 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1881.22076183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.54480894 PAW double counting = 2450834.67149987 -2450280.21202249 entropy T*S EENTRO = 0.01892537 eigenvalues EBANDS = -608.00361571 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 415.06453063 eV energy without entropy = 415.04560526 energy(sigma->0) = 415.05822217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.2990309E+01 (-0.4500781E+00) number of electron 135.9999970 magnetization -0.0137873 augmentation part -7.5871472 magnetization 1.3958733 Broyden mixing: rms(total) = 0.72009E+01 rms(broyden)= 0.72007E+01 rms(prec ) = 0.72187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7188 2.1331 2.0502 2.0502 1.5587 1.5587 1.1661 0.9865 0.7687 1.0057 1.0057 1.1946 1.0436 1.0436 0.5934 0.5934 0.7642 0.7642 0.1853 0.3712 0.3712 0.6742 0.6742 0.5052 0.5052 0.1226 0.1226 0.3817 0.3817 0.4976 0.4976 0.4768 0.4768 0.4017 0.4017 0.4522 0.4522 0.4163 0.3742 0.2630 0.2908 0.2908 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1875.68036729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.68479379 PAW double counting = 2432803.61055925 -2432249.12693524 entropy T*S EENTRO = 0.03433830 eigenvalues EBANDS = -613.43389404 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.07422152 eV energy without entropy = 412.03988322 energy(sigma->0) = 412.06277542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.5386597E+01 (-0.4952714E+00) number of electron 135.9999970 magnetization -0.2813760 augmentation part -7.5886678 magnetization 1.8617916 Broyden mixing: rms(total) = 0.58470E+01 rms(broyden)= 0.58470E+01 rms(prec ) = 0.58756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 2.0791 2.0791 2.1365 1.4679 1.4679 1.2270 0.9297 1.0728 1.0728 1.3585 0.7633 0.9499 0.9499 0.5999 0.5999 0.7847 0.7847 0.1996 0.3841 0.3841 0.6916 0.6916 0.3694 0.3694 0.5233 0.5233 0.1714 0.1714 0.4654 0.4654 0.3683 0.3683 0.4871 0.4425 0.4425 0.3650 0.3650 0.3901 0.3901 0.3745 0.2952 0.2952 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1873.36365413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -283.02565351 PAW double counting = 2396947.48556695 -2396392.92033036 entropy T*S EENTRO = 0.01934824 eigenvalues EBANDS = -616.86296696 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.68762458 eV energy without entropy = 406.66827633 energy(sigma->0) = 406.68117516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.2712634E+01 (-0.7037381E+00) number of electron 135.9999970 magnetization -0.4073442 augmentation part -7.5960440 magnetization 1.9648057 Broyden mixing: rms(total) = 0.48919E+01 rms(broyden)= 0.48919E+01 rms(prec ) = 0.49225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 2.1811 2.0084 2.0084 1.2065 1.4476 1.4476 0.9528 1.3882 1.0778 1.0778 0.7625 0.9536 0.9536 0.6356 0.6356 0.7457 0.7457 0.1923 0.5591 0.5591 0.6882 0.6882 0.2787 0.2787 0.5417 0.5417 0.0976 0.0976 0.4837 0.4837 0.3901 0.3901 0.3988 0.3988 0.4683 0.4683 0.4389 0.4206 0.4206 0.3712 0.2616 0.3016 0.3016 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1872.14885997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.00199436 PAW double counting = 2353448.55458937 -2352893.91763703 entropy T*S EENTRO = 0.00872615 eigenvalues EBANDS = -618.87514836 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.97499015 eV energy without entropy = 403.96626400 energy(sigma->0) = 403.97208143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1100401E+01 (-0.6026117E+00) number of electron 135.9999970 magnetization -0.9090459 augmentation part -7.6075161 magnetization 1.3275070 Broyden mixing: rms(total) = 0.45874E+01 rms(broyden)= 0.45874E+01 rms(prec ) = 0.46168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 2.1143 1.7581 1.1146 1.0230 1.4650 1.4650 0.7843 1.2460 1.2460 0.9391 0.9391 1.0360 1.0360 0.6237 0.6237 0.1761 0.5668 0.5668 0.3673 0.3673 0.5814 0.5814 0.1090 0.1090 0.4201 0.4201 0.5102 0.5102 0.3830 0.3830 0.5596 0.5077 0.5077 0.4658 0.4658 0.2771 0.2771 0.3313 0.3313 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1871.37903905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.63161031 PAW double counting = 2330527.71599587 -2329973.03614142 entropy T*S EENTRO = 0.00330861 eigenvalues EBANDS = -620.15323895 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 402.87458909 eV energy without entropy = 402.87128048 energy(sigma->0) = 402.87348622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9259146E+01 (-0.5688838E+01) number of electron 135.9999971 magnetization -1.1337253 augmentation part -7.6334598 magnetization 1.0239574 Broyden mixing: rms(total) = 0.94654E+00 rms(broyden)= 0.94637E+00 rms(prec ) = 0.99423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6972 2.1532 2.1532 1.2397 1.7894 0.9797 1.3386 1.3386 0.7810 1.3440 0.9559 0.9559 0.6178 0.6178 0.6978 0.6978 0.7866 0.7866 0.1782 0.3481 0.3481 0.4179 0.4179 0.6183 0.6183 0.1103 0.1103 0.4988 0.4988 0.3825 0.3825 0.5050 0.5050 0.4738 0.4738 0.4426 0.4426 0.2766 0.2766 0.3795 0.3237 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1866.48433489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.95010447 PAW double counting = 2105109.86470955 -2104554.93791979 entropy T*S EENTRO = 0.00926005 eigenvalues EBANDS = -622.72318960 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.13373518 eV energy without entropy = 412.12447513 energy(sigma->0) = 412.13064849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) : 0.1413619E+01 (-0.8983305E+00) number of electron 135.9999970 magnetization -1.1116679 augmentation part -7.6659235 magnetization 1.2492522 Broyden mixing: rms(total) = 0.80590E+00 rms(broyden)= 0.80587E+00 rms(prec ) = 0.84136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.2270 2.2270 1.2835 1.7938 0.9632 1.2945 1.2945 0.7730 1.3301 1.0240 1.0240 0.7173 0.7173 0.6123 0.6123 0.1829 0.7080 0.7080 0.4670 0.4670 0.3328 0.3328 0.6546 0.6546 0.1058 0.1058 0.4984 0.4984 0.3812 0.3812 0.5397 0.4988 0.4988 0.4221 0.4221 0.4237 0.4237 0.3201 0.3201 0.2750 0.2750 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1865.66579159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.18130909 PAW double counting = 2077487.24991115 -2076932.26930450 entropy T*S EENTRO = 0.00953280 eigenvalues EBANDS = -622.95099894 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 413.54735417 eV energy without entropy = 413.53782137 energy(sigma->0) = 413.54417657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1341420E+01 (-0.2648536E+00) number of electron 135.9999970 magnetization -1.1153419 augmentation part -7.6678190 magnetization 1.1935750 Broyden mixing: rms(total) = 0.92996E+00 rms(broyden)= 0.92987E+00 rms(prec ) = 0.95467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 2.2590 2.2590 1.7971 1.0824 1.0440 0.7916 1.2990 1.2990 1.3591 1.0413 1.0413 0.6479 0.6479 0.6526 0.6526 0.5139 0.5139 0.1854 0.1627 0.7208 0.7208 0.3159 0.3159 0.6574 0.6574 0.5175 0.5175 0.1505 0.1505 0.5394 0.3574 0.3574 0.4931 0.4931 0.4155 0.4155 0.2593 0.2593 0.4201 0.4201 0.4036 0.4036 0.3016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1866.79496697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -279.17031986 PAW double counting = 2068773.99881040 -2068219.02951674 entropy T*S EENTRO = 0.01230030 eigenvalues EBANDS = -622.16568698 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.20593449 eV energy without entropy = 412.19363420 energy(sigma->0) = 412.20183440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.4474549E-01 (-0.1706010E-01) number of electron 135.9999970 magnetization -1.1058676 augmentation part -7.6697686 magnetization 1.1902951 Broyden mixing: rms(total) = 0.81911E+00 rms(broyden)= 0.81911E+00 rms(prec ) = 0.84747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6657 2.2449 2.2449 1.0740 1.0740 1.4827 0.7852 1.3764 1.2249 1.2249 1.0736 1.0736 0.7442 0.7442 0.6640 0.6640 0.5280 0.5280 0.7333 0.7333 0.1901 0.6619 0.6619 0.0790 0.0790 0.2849 0.2849 0.4879 0.4879 0.3856 0.3856 0.5534 0.4945 0.4945 0.3865 0.3865 0.1581 0.1581 0.3924 0.3924 0.4142 0.4142 0.2877 0.2877 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1866.74932361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -279.12479634 PAW double counting = 2068807.63397223 -2068252.66434817 entropy T*S EENTRO = 0.01191905 eigenvalues EBANDS = -622.21205752 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.25067998 eV energy without entropy = 412.23876094 energy(sigma->0) = 412.24670697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.1890202E+00 (-0.7521234E-02) number of electron 135.9999970 magnetization -1.1611301 augmentation part -7.6702994 magnetization 1.0912274 Broyden mixing: rms(total) = 0.83782E+00 rms(broyden)= 0.83782E+00 rms(prec ) = 0.86611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 2.2416 2.2416 1.1754 1.5421 0.7725 1.0418 1.0418 1.1967 1.1967 0.8370 0.8370 0.3531 0.6372 0.6372 0.2217 0.2217 0.8262 0.7247 0.7247 0.4202 0.4202 0.6363 0.6363 0.4622 0.4622 0.0843 0.2269 0.2269 0.4976 0.4976 0.3387 0.3387 0.4754 0.4450 0.4222 0.4222 0.2756 0.2756 0.2785 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1866.77025841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -279.00207544 PAW double counting = 2066974.74623661 -2066419.77209394 entropy T*S EENTRO = 0.01200551 eigenvalues EBANDS = -622.12942852 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.43970016 eV energy without entropy = 412.42769465 energy(sigma->0) = 412.43569833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9755687E+00 (-0.8450564E-01) number of electron 135.9999970 magnetization -1.1172043 augmentation part -7.6703342 magnetization 1.1724786 Broyden mixing: rms(total) = 0.94034E+00 rms(broyden)= 0.94032E+00 rms(prec ) = 0.96524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 2.2333 2.2333 1.2115 1.5486 0.7814 1.0657 1.0657 1.1953 1.1953 0.8540 0.8540 0.2995 0.6299 0.6299 0.2200 0.8236 0.7491 0.7491 0.3405 0.3405 0.4286 0.4286 0.6298 0.6298 0.4488 0.4488 0.5108 0.5108 0.1937 0.1937 0.3318 0.3318 0.1665 0.4953 0.4322 0.4322 0.4086 0.4086 0.2669 0.2669 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1867.05305100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.21150011 PAW double counting = 2057789.57030139 -2057234.58496684 entropy T*S EENTRO = 0.01104461 eigenvalues EBANDS = -621.67187353 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 413.41526886 eV energy without entropy = 413.40422425 energy(sigma->0) = 413.41158732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.5875619E+00 (-0.6319546E-01) number of electron 135.9999970 magnetization -0.9573421 augmentation part -7.6673696 magnetization 1.2585452 Broyden mixing: rms(total) = 0.92738E+00 rms(broyden)= 0.92737E+00 rms(prec ) = 0.95590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6882 2.2784 2.2784 1.3326 1.3053 1.3053 1.5189 0.7267 1.1969 1.1969 0.9256 0.9256 0.2999 0.6151 0.6151 0.6267 0.6267 0.2198 0.8386 0.7442 0.7442 0.3403 0.3403 0.6052 0.6052 0.3615 0.3615 0.5318 0.5318 0.5325 0.4581 0.4581 0.4685 0.4685 0.2561 0.2561 0.4300 0.3208 0.3208 0.1794 0.1908 0.2339 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1866.67996287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.68172363 PAW double counting = 2057895.54474152 -2057340.55558136 entropy T*S EENTRO = 0.00981110 eigenvalues EBANDS = -622.16489213 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.82770697 eV energy without entropy = 412.81789587 energy(sigma->0) = 412.82443660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7292832E+00 (-0.6577281E+00) number of electron 135.9999971 magnetization -0.7398141 augmentation part -7.6667289 magnetization 0.8954191 Broyden mixing: rms(total) = 0.10035E+01 rms(broyden)= 0.10035E+01 rms(prec ) = 0.10406E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 2.2821 2.2821 1.2433 1.3658 1.3658 0.7403 1.5234 0.9572 0.9572 1.2375 1.2375 0.6767 0.6767 0.3157 0.6236 0.6236 0.2173 0.8552 0.7463 0.7463 0.3864 0.3864 0.6349 0.6349 0.5789 0.5789 0.4310 0.4310 0.5064 0.5064 0.5176 0.4307 0.4307 0.4152 0.4152 0.1385 0.2479 0.2479 0.2652 0.2652 0.3033 0.3033 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1865.14884058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -279.45927786 PAW double counting = 2061833.46057674 -2061278.45747992 entropy T*S EENTRO = 0.02202496 eigenvalues EBANDS = -623.67389396 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.09842373 eV energy without entropy = 412.07639877 energy(sigma->0) = 412.09108207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) : 0.2210806E+01 (-0.1233994E+01) number of electron 135.9999972 magnetization -0.6336907 augmentation part -7.6608647 magnetization 0.9960667 Broyden mixing: rms(total) = 0.11853E+01 rms(broyden)= 0.11853E+01 rms(prec ) = 0.12101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7001 2.3256 2.3256 1.1867 1.4075 1.4075 1.5774 1.0180 1.0180 1.2153 1.2153 0.4792 0.4792 0.6860 0.6860 0.8848 0.2023 0.6388 0.6388 0.7659 0.7659 0.4628 0.4628 0.6417 0.6417 0.5899 0.5899 0.4228 0.4228 0.0889 0.2489 0.2489 0.3757 0.3757 0.5049 0.5049 0.4692 0.4692 0.4861 0.4000 0.3199 0.3199 0.2905 0.2905 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1865.22047716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -277.63816635 PAW double counting = 2069805.61444603 -2069250.61702360 entropy T*S EENTRO = 0.02630686 eigenvalues EBANDS = -623.21117035 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 414.30922976 eV energy without entropy = 414.28292290 energy(sigma->0) = 414.30046081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1030029E+01 (-0.3044509E+00) number of electron 135.9999972 magnetization -0.6185455 augmentation part -7.6657710 magnetization 0.9535367 Broyden mixing: rms(total) = 0.13672E+01 rms(broyden)= 0.13672E+01 rms(prec ) = 0.13894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 2.2476 2.2476 1.0740 1.5105 1.1928 1.1928 0.8226 0.8226 1.0310 0.9525 0.8266 0.8266 0.2596 0.1809 0.5028 0.5028 0.7751 0.6125 0.6125 0.4681 0.4681 0.6694 0.6694 0.3631 0.3631 0.0326 0.4913 0.4913 0.0975 0.0975 0.5379 0.2566 0.2566 0.3680 0.3680 0.4176 0.4176 0.2985 0.4304 0.3951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1865.01998857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -276.86080371 PAW double counting = 2073616.72311985 -2073061.72344393 entropy T*S EENTRO = 0.01884868 eigenvalues EBANDS = -623.15378772 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 415.33925894 eV energy without entropy = 415.32041026 energy(sigma->0) = 415.33297605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.2140500E+01 (-0.3772896E+00) number of electron 135.9999972 magnetization -0.4769404 augmentation part -7.6663503 magnetization 1.1206786 Broyden mixing: rms(total) = 0.12344E+01 rms(broyden)= 0.12344E+01 rms(prec ) = 0.12590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 2.2508 2.2508 1.1201 1.5739 0.8702 0.8702 1.1821 1.1821 1.0356 1.0356 0.7331 0.7331 0.2643 0.5183 0.5183 0.1788 0.7967 0.0416 0.6913 0.6913 0.5859 0.5859 0.2626 0.2626 0.6325 0.6325 0.4093 0.4093 0.4805 0.4805 0.1101 0.2434 0.2434 0.4961 0.4961 0.3019 0.3019 0.4146 0.4146 0.4238 0.4238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1866.10122110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.16491923 PAW double counting = 2068300.52052324 -2067745.51916194 entropy T*S EENTRO = 0.02859786 eigenvalues EBANDS = -622.92037423 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 413.19875895 eV energy without entropy = 413.17016109 energy(sigma->0) = 413.18922633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.8844871E+00 (-0.1081885E+00) number of electron 135.9999971 magnetization -0.2502370 augmentation part -7.6674448 magnetization 0.9672016 Broyden mixing: rms(total) = 0.12612E+01 rms(broyden)= 0.12612E+01 rms(prec ) = 0.12959E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 2.2763 2.2763 1.3894 1.5884 0.9444 0.9444 1.1657 1.1657 0.7844 0.7844 1.0080 1.0080 0.2638 0.5257 0.5257 0.1708 0.8398 0.6533 0.6533 0.0548 0.6583 0.6583 0.4044 0.4044 0.3276 0.3276 0.4888 0.4888 0.6018 0.6018 0.1433 0.2576 0.2576 0.4685 0.4685 0.2946 0.2946 0.4143 0.4143 0.2910 0.4239 0.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1866.46148382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -278.59216238 PAW double counting = 2082244.51228633 -2081689.51974096 entropy T*S EENTRO = 0.03176554 eigenvalues EBANDS = -623.01170717 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.31427187 eV energy without entropy = 412.28250633 energy(sigma->0) = 412.30368336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) : 0.1318893E+01 (-0.5163296E+00) number of electron 135.9999971 magnetization -0.1414769 augmentation part -7.6658239 magnetization 0.7428750 Broyden mixing: rms(total) = 0.14895E+01 rms(broyden)= 0.14895E+01 rms(prec ) = 0.15272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6708 2.2736 2.2736 1.0735 1.0735 1.5783 1.0256 1.0256 1.1641 1.1641 0.4635 0.4635 0.9947 0.9947 0.5132 0.5132 0.1679 0.8263 0.7018 0.7018 0.0542 0.5149 0.5149 0.6738 0.6738 0.6271 0.6271 0.4915 0.4915 0.3724 0.3724 0.2237 0.2237 0.1797 0.2461 0.2461 0.4726 0.4726 0.3480 0.3480 0.4151 0.4151 0.4238 0.4238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1867.28252424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -276.95499102 PAW double counting = 2101885.75487471 -2101330.78161753 entropy T*S EENTRO = 0.03767627 eigenvalues EBANDS = -622.49556806 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 413.63316447 eV energy without entropy = 413.59548821 energy(sigma->0) = 413.62060572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1894159E+01 (-0.2507943E+00) number of electron 135.9999971 magnetization -0.0983137 augmentation part -7.6650198 magnetization 0.6136751 Broyden mixing: rms(total) = 0.15291E+01 rms(broyden)= 0.15291E+01 rms(prec ) = 0.15644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6724 2.2870 2.2870 1.4648 1.4648 1.5600 0.9938 0.9938 1.1732 1.1732 1.0064 1.0064 0.2431 0.2879 0.2879 0.7390 0.7390 0.5115 0.5115 0.8136 0.7474 0.7474 0.1166 0.5191 0.5191 0.5847 0.5847 0.0437 0.4773 0.4773 0.4204 0.4204 0.0924 0.2254 0.2254 0.4037 0.4037 0.2958 0.2958 0.4704 0.4704 0.4160 0.4160 0.4129 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1867.85340429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.12253401 PAW double counting = 2106724.12845578 -2106169.17995001 entropy T*S EENTRO = 0.03375241 eigenvalues EBANDS = -621.83431069 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 415.52732353 eV energy without entropy = 415.49357112 energy(sigma->0) = 415.51607273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.1200384E+01 (-0.7551349E-01) number of electron 135.9999971 magnetization 0.2233259 augmentation part -7.6627532 magnetization 0.8398310 Broyden mixing: rms(total) = 0.13670E+01 rms(broyden)= 0.13670E+01 rms(prec ) = 0.14055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6650 2.3747 1.8207 1.8207 2.0784 0.9404 0.9404 1.2221 1.2221 0.8647 0.8647 0.2460 0.2460 0.5152 0.5152 0.8090 0.8090 0.1298 0.7517 0.6368 0.6368 0.5339 0.5339 0.0459 0.5299 0.5299 0.1043 0.2629 0.2629 0.3762 0.3762 0.2312 0.2312 0.2478 0.4531 0.4531 0.3509 0.3509 0.4422 0.4422 0.3959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1867.89598580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -274.04797164 PAW double counting = 2105832.13884730 -2105277.19733646 entropy T*S EENTRO = 0.03573341 eigenvalues EBANDS = -621.66089400 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 416.72770715 eV energy without entropy = 416.69197374 energy(sigma->0) = 416.71579601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) : 0.6159979E+01 (-0.5393878E+00) number of electron 135.9999971 magnetization 0.2217059 augmentation part -7.6571698 magnetization 0.4890606 Broyden mixing: rms(total) = 0.17820E+01 rms(broyden)= 0.17820E+01 rms(prec ) = 0.18067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6544 2.3692 2.0520 1.5951 1.5951 1.2928 1.2928 0.9512 0.9512 0.9560 0.9560 0.8822 0.8822 0.5185 0.5185 0.2597 0.2597 0.6649 0.6649 0.1018 0.1018 0.5508 0.5508 0.1381 0.1381 0.5429 0.5429 0.4343 0.4343 0.2451 0.2451 0.2259 0.2259 0.5546 0.4787 0.4787 0.2478 0.3564 0.3564 0.4180 0.4180 0.3809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1869.26478307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.54978335 PAW double counting = 2131547.57623657 -2130992.65693463 entropy T*S EENTRO = 0.05385933 eigenvalues EBANDS = -619.62622345 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 422.88768574 eV energy without entropy = 422.83382642 energy(sigma->0) = 422.86973264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1988111E+01 (-0.9184111E-01) number of electron 135.9999971 magnetization 0.2859789 augmentation part -7.6582949 magnetization 0.5982218 Broyden mixing: rms(total) = 0.16317E+01 rms(broyden)= 0.16317E+01 rms(prec ) = 0.16601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6581 2.4260 1.9640 1.5768 1.5768 1.3447 1.3447 0.8350 0.8350 1.0203 1.0203 0.9412 0.9412 0.2303 0.2303 0.5039 0.5039 0.3037 0.3037 0.7009 0.7009 0.0642 0.0642 0.5091 0.5091 0.5460 0.5460 0.6225 0.5284 0.5284 0.5509 0.3927 0.3927 0.2444 0.2444 0.2270 0.2270 0.2389 0.3383 0.3383 0.4102 0.4102 0.4060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1869.43306801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.08988369 PAW double counting = 2126145.98169922 -2125591.05103011 entropy T*S EENTRO = 0.04542466 eigenvalues EBANDS = -619.90888197 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 420.89957445 eV energy without entropy = 420.85414978 energy(sigma->0) = 420.88443289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.6683817E+00 (-0.4095582E-01) number of electron 135.9999971 magnetization 0.0221494 augmentation part -7.6608461 magnetization 0.2551819 Broyden mixing: rms(total) = 0.16843E+01 rms(broyden)= 0.16843E+01 rms(prec ) = 0.17116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 2.4694 1.9861 1.5727 1.5727 1.4371 1.4371 1.2871 0.9252 0.9252 0.9413 0.9413 0.2806 0.5536 0.5536 0.7838 0.7838 0.1477 0.1477 0.7434 0.7434 0.6633 0.6633 0.5375 0.5375 0.3052 0.3052 0.0939 0.0939 0.5686 0.2399 0.2399 0.4633 0.4633 0.4109 0.4109 0.2434 0.2434 0.4151 0.4151 0.3793 0.3793 0.3564 0.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1869.50203884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.52625979 PAW double counting = 2127078.32610987 -2126523.38606355 entropy T*S EENTRO = 0.04235298 eigenvalues EBANDS = -620.07822226 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 420.23119275 eV energy without entropy = 420.18883977 energy(sigma->0) = 420.21707509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) : 0.1331376E+00 (-0.1866710E+00) number of electron 135.9999971 magnetization -0.2972260 augmentation part -7.6610454 magnetization 0.2797390 Broyden mixing: rms(total) = 0.14824E+01 rms(broyden)= 0.14824E+01 rms(prec ) = 0.15196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 2.4697 2.0111 1.5443 1.5443 1.5622 1.5622 1.3861 1.0899 1.0899 0.8435 0.8435 0.3128 0.5716 0.5716 0.8924 0.8924 0.1374 0.1374 0.6817 0.6817 0.6382 0.6382 0.3040 0.3040 0.4785 0.4785 0.0892 0.0892 0.6453 0.6453 0.4820 0.4820 0.6032 0.2436 0.2436 0.2439 0.2439 0.3871 0.3871 0.3383 0.3383 0.4120 0.4120 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1869.87484037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.67909393 PAW double counting = 2119742.84203764 -2119187.91553385 entropy T*S EENTRO = 0.03920288 eigenvalues EBANDS = -619.40275639 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 420.36433032 eV energy without entropy = 420.32512744 energy(sigma->0) = 420.35126269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) : 0.1563464E+01 (-0.2657048E+00) number of electron 135.9999971 magnetization -0.7861987 augmentation part -7.6599221 magnetization 0.0997513 Broyden mixing: rms(total) = 0.12988E+01 rms(broyden)= 0.12988E+01 rms(prec ) = 0.13457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6838 2.5295 1.6728 1.6728 1.5308 1.5308 0.7771 0.7771 0.4059 1.0505 1.0505 1.0499 1.0499 0.9033 0.9033 0.7623 0.7623 0.5258 0.5258 0.5650 0.5650 0.1121 0.0627 0.1146 0.1146 0.5688 0.5688 0.5840 0.5840 0.3451 0.3451 0.2564 0.2564 0.2048 0.2048 0.4837 0.4837 0.3937 0.3937 0.2988 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1870.32007965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -269.59177874 PAW double counting = 2116650.79223168 -2116095.86695966 entropy T*S EENTRO = 0.03630369 eigenvalues EBANDS = -618.47723752 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 421.92779415 eV energy without entropy = 421.89149046 energy(sigma->0) = 421.91569292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4746925E+01 (-0.4416196E+00) number of electron 135.9999971 magnetization -0.9773708 augmentation part -7.6522856 magnetization 0.0197659 Broyden mixing: rms(total) = 0.11151E+01 rms(broyden)= 0.11151E+01 rms(prec ) = 0.11701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6813 2.5198 1.6978 1.6978 1.5013 1.5013 1.1185 1.1185 0.7819 0.7819 1.0965 1.0965 0.8288 0.8288 0.7933 0.7933 0.4671 0.4671 0.6370 0.6370 0.1935 0.6736 0.6736 0.0998 0.0271 0.1202 0.1202 0.5993 0.5405 0.5405 0.3758 0.3758 0.2567 0.2567 0.2286 0.2286 0.4642 0.4642 0.2594 0.3309 0.3309 0.4079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1870.60783732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -265.72904044 PAW double counting = 2111323.09026156 -2110768.15837096 entropy T*S EENTRO = 0.04164837 eigenvalues EBANDS = -617.31725633 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 426.67471923 eV energy without entropy = 426.63307086 energy(sigma->0) = 426.66083644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1826476E+00 (-0.4702759E-01) number of electron 135.9999971 magnetization -1.0009813 augmentation part -7.6484390 magnetization 0.0480762 Broyden mixing: rms(total) = 0.12023E+01 rms(broyden)= 0.12023E+01 rms(prec ) = 0.12533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 2.5185 1.7151 1.7151 1.5189 1.5189 1.1439 1.1439 0.7929 0.7929 1.1209 1.1209 0.8159 0.8159 0.8467 0.8467 0.6616 0.6616 0.3756 0.3756 0.1571 0.0558 0.0664 0.0664 0.6565 0.6565 0.3127 0.3127 0.5793 0.4119 0.4119 0.4944 0.4944 0.2086 0.2086 0.2511 0.2511 0.2245 0.4712 0.4423 0.4423 0.2919 0.3426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1870.77316167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -265.52398306 PAW double counting = 2109344.58362149 -2108789.65801264 entropy T*S EENTRO = 0.04186498 eigenvalues EBANDS = -617.16827665 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 426.85736679 eV energy without entropy = 426.81550180 energy(sigma->0) = 426.84341179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.2584475E+00 (-0.2355423E-02) number of electron 135.9999971 magnetization -0.9153430 augmentation part -7.6490421 magnetization 0.1460507 Broyden mixing: rms(total) = 0.11962E+01 rms(broyden)= 0.11962E+01 rms(prec ) = 0.12475E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6803 2.5136 1.7034 1.7034 1.5215 1.5215 1.1474 1.1474 0.7923 0.7923 1.0784 1.0784 0.4555 0.4555 0.8438 0.8438 0.8853 0.8853 0.6556 0.6556 0.7051 0.7051 0.1419 0.1235 0.1235 0.0381 0.4282 0.4282 0.4781 0.4781 0.5764 0.5184 0.4492 0.4492 0.2768 0.2768 0.2900 0.2900 0.1903 0.1903 0.3023 0.3023 0.4049 0.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1870.81076294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -265.75127024 PAW double counting = 2109489.58575105 -2108934.66123628 entropy T*S EENTRO = 0.04138361 eigenvalues EBANDS = -617.16026025 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 426.59891929 eV energy without entropy = 426.55753568 energy(sigma->0) = 426.58512476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.1681077E+00 (-0.2156872E-02) number of electron 135.9999971 magnetization -1.4749408 augmentation part -7.6496398 magnetization -0.4777395 Broyden mixing: rms(total) = 0.12528E+01 rms(broyden)= 0.12528E+01 rms(prec ) = 0.13016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.5131 1.8795 1.8795 1.6517 1.6517 1.2929 1.2929 0.7879 0.7879 1.0119 1.0119 0.8374 0.8374 0.9449 0.9449 0.7759 0.7759 0.1969 0.4886 0.4886 0.7692 0.7692 0.1000 0.5469 0.5469 0.0328 0.1076 0.1076 0.5669 0.5669 0.2883 0.2883 0.5847 0.2450 0.2450 0.5348 0.2332 0.2332 0.4330 0.4330 0.3925 0.3925 0.2999 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1870.75131756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -265.57378360 PAW double counting = 2110251.11943567 -2109696.19023838 entropy T*S EENTRO = 0.04203640 eigenvalues EBANDS = -617.23441990 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 426.76702698 eV energy without entropy = 426.72499058 energy(sigma->0) = 426.75301485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.9184748E+00 (-0.8385628E-01) number of electron 135.9999971 magnetization -1.9444792 augmentation part -7.6470837 magnetization -0.5756179 Broyden mixing: rms(total) = 0.10142E+01 rms(broyden)= 0.10142E+01 rms(prec ) = 0.10732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.4908 2.0512 2.0512 1.7579 1.2795 1.2795 1.1592 1.1592 0.6485 0.6485 0.2394 0.2394 0.8732 0.8732 0.8459 0.8459 0.6410 0.6410 0.6832 0.6832 0.7702 0.0000 0.5602 0.5602 0.2442 0.2442 0.5150 0.5150 0.5248 0.3053 0.3053 0.1475 0.1692 0.4238 0.4238 0.4395 0.3897 0.2815 0.2815 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1871.32872829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -266.34343820 PAW double counting = 2106744.47675687 -2106189.57387648 entropy T*S EENTRO = 0.04294774 eigenvalues EBANDS = -616.78042376 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 425.84855222 eV energy without entropy = 425.80560449 energy(sigma->0) = 425.83423631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1169756E+01 (-0.4670383E+00) number of electron 135.9999971 magnetization -2.0016113 augmentation part -7.6464563 magnetization -0.3095831 Broyden mixing: rms(total) = 0.76838E+00 rms(broyden)= 0.76837E+00 rms(prec ) = 0.83600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7141 2.4888 2.1286 2.1286 1.6297 1.2467 1.2467 1.1619 1.1619 0.6534 0.6534 1.0744 0.9224 0.9224 0.2354 0.2354 0.6923 0.6923 0.7212 0.7212 0.7846 0.7846 0.0512 0.0512 0.6288 0.5576 0.5576 0.2104 0.2104 0.3121 0.3121 0.1691 0.4489 0.4489 0.4186 0.4186 0.4843 0.4588 0.3223 0.3223 0.3565 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1871.10975575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -267.96828873 PAW double counting = 2092188.98328690 -2091634.09701065 entropy T*S EENTRO = 0.04400398 eigenvalues EBANDS = -616.52875380 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 424.67879629 eV energy without entropy = 424.63479231 energy(sigma->0) = 424.66412830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1748505E+01 (-0.4763918E-01) number of electron 135.9999971 magnetization -2.2103574 augmentation part -7.6510768 magnetization -0.5202068 Broyden mixing: rms(total) = 0.61293E+00 rms(broyden)= 0.61292E+00 rms(prec ) = 0.71417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7252 2.4628 2.0858 2.0858 1.6294 1.3885 1.3885 1.1767 1.0736 1.0736 1.0528 1.0528 0.6656 0.6656 0.2414 0.2414 0.8368 0.8368 0.6813 0.6813 0.6796 0.6796 0.5981 0.5981 0.5275 0.5275 0.0397 0.0710 0.2688 0.2688 0.3128 0.3128 0.1601 0.5405 0.5405 0.4192 0.4192 0.2462 0.3113 0.3113 0.3549 0.4896 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1871.29522910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -269.32736225 PAW double counting = 2088244.16794716 -2087689.28639599 entropy T*S EENTRO = 0.05882996 eigenvalues EBANDS = -616.74281285 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 422.93029129 eV energy without entropy = 422.87146132 energy(sigma->0) = 422.91068130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2731963E+01 (-0.2235150E+00) number of electron 135.9999971 magnetization -2.2019560 augmentation part -7.6464314 magnetization -0.2757992 Broyden mixing: rms(total) = 0.69074E+00 rms(broyden)= 0.69073E+00 rms(prec ) = 0.77054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7387 2.4898 2.0436 2.0436 1.5685 1.5685 1.5572 1.2053 1.2053 0.6616 0.6616 1.1090 1.0529 1.0529 0.2258 0.2258 0.8305 0.8305 0.8385 0.8385 0.5975 0.5975 0.7869 0.0419 0.0664 0.6210 0.6210 0.3122 0.3122 0.5224 0.5224 0.1618 0.3005 0.3005 0.2383 0.3089 0.3089 0.4252 0.4252 0.3504 0.4930 0.4930 0.4920 0.4575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1871.58390312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -271.60608733 PAW double counting = 2082323.74063977 -2081768.85059474 entropy T*S EENTRO = 0.05192260 eigenvalues EBANDS = -616.90896286 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 420.19832867 eV energy without entropy = 420.14640607 energy(sigma->0) = 420.18102114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1265279E+01 (-0.1206120E+00) number of electron 135.9999971 magnetization -2.7919353 augmentation part -7.6451097 magnetization -0.9670417 Broyden mixing: rms(total) = 0.75638E+00 rms(broyden)= 0.75636E+00 rms(prec ) = 0.84464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.5425 2.0665 2.0665 1.9316 1.9316 1.3216 1.3216 1.1641 1.1641 1.1985 0.6613 0.6613 0.2535 0.2535 0.8018 0.8018 0.7940 0.7940 0.9344 0.6371 0.6371 0.8211 0.0411 0.0655 0.2778 0.2778 0.3516 0.3516 0.5364 0.5364 0.6054 0.6054 0.5844 0.5844 0.1738 0.2267 0.2528 0.3462 0.3462 0.4137 0.4137 0.4399 0.5046 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1872.10852944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -272.65065569 PAW double counting = 2076525.31723944 -2075970.40636880 entropy T*S EENTRO = 0.06992853 eigenvalues EBANDS = -616.64387890 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 418.93304949 eV energy without entropy = 418.86312096 energy(sigma->0) = 418.90973998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1401536E+01 (-0.5197097E+00) number of electron 135.9999971 magnetization -1.4580765 augmentation part -7.6439063 magnetization 0.6369225 Broyden mixing: rms(total) = 0.14312E+01 rms(broyden)= 0.14312E+01 rms(prec ) = 0.14556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 2.2864 2.2451 1.8232 1.8232 1.3990 1.3990 1.1409 1.1409 1.2050 0.6599 0.6599 0.1875 1.0276 0.7296 0.7296 0.8625 0.8625 0.8682 0.6213 0.6213 0.0282 0.3283 0.3283 0.0932 0.6891 0.6891 0.3920 0.3920 0.2333 0.2333 0.5157 0.5157 0.3978 0.3978 0.5415 0.5415 0.4748 0.4748 0.3033 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1872.66402797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -273.66355450 PAW double counting = 2058036.12294549 -2057481.18471465 entropy T*S EENTRO = 0.04176611 eigenvalues EBANDS = -616.47621554 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 417.53151328 eV energy without entropy = 417.48974717 energy(sigma->0) = 417.51759124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 91) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.2223724E+02 (-0.4189075E+01) number of electron 135.9999971 magnetization -1.5058149 augmentation part -7.6421285 magnetization -0.7742558 Broyden mixing: rms(total) = 0.82659E+00 rms(broyden)= 0.82654E+00 rms(prec ) = 0.11290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7532 2.3680 2.1769 2.0545 2.0545 1.4126 1.1791 1.1791 1.2064 1.0460 1.0460 0.6149 0.6149 0.1864 0.8618 0.8618 0.6501 0.6501 0.8650 0.7897 0.7897 0.4496 0.4496 0.0527 0.0527 0.4502 0.4502 0.1746 0.2238 0.2238 0.5831 0.5831 0.3594 0.3594 0.5128 0.5128 0.6075 0.5256 0.4869 0.4869 0.3573 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1868.92502145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -289.03875125 PAW double counting = 2075521.93828840 -2074966.96109832 entropy T*S EENTRO = 0.03374982 eigenvalues EBANDS = -627.10821034 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 395.29427121 eV energy without entropy = 395.26052139 energy(sigma->0) = 395.28302127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 92) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1202284E+00 (-0.3416119E+00) number of electron 135.9999971 magnetization -1.5776943 augmentation part -7.6685831 magnetization -0.4340479 Broyden mixing: rms(total) = 0.81705E+00 rms(broyden)= 0.81705E+00 rms(prec ) = 0.10828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7423 2.4264 2.1878 1.9438 1.9438 1.4416 1.2805 1.2805 1.1583 1.1583 1.1927 0.5939 0.5939 0.1860 0.6524 0.6524 0.7979 0.7979 0.0867 0.8919 0.7975 0.7975 0.0563 0.0563 0.3701 0.3701 0.6095 0.6095 0.5461 0.5461 0.4711 0.4711 0.2330 0.2330 0.2212 0.3935 0.3935 0.5233 0.5233 0.4771 0.4771 0.3659 0.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1154.73247335 -Hartree energ DENC = -1869.05402094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -288.93996502 PAW double counting = 2074842.94876452 -2074287.97632983 entropy T*S EENTRO = 0.02651736 eigenvalues EBANDS = -626.94578088 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 395.41449956 eV energy without entropy = 395.38798220 energy(sigma->0) = 395.40566044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 93) --------------------------------------- ----------------------------------------------------------------------------- | | | 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 = 7 1 8 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------