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 2024.09.20 04:08:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.302 0.745 0.539- 6 1.57 5 1.58 4 1.58 3 1.77 2 0.312 0.417 0.527- 8 1.58 10 1.60 7 1.61 3 1.79 11 1.99 3 0.376 0.584 0.527- 9 1.41 1 1.77 2 1.79 4 0.319 0.820 0.401- 1 1.58 5 0.381 0.823 0.651- 1 1.58 6 0.149 0.736 0.575- 1 1.57 7 0.179 0.470 0.601- 2 1.61 8 0.369 0.311 0.631- 2 1.58 9 0.514 0.608 0.508- 3 1.41 10 0.246 0.353 0.396- 2 1.60 11 0.471 0.379 0.414- 12 1.61 2 1.99 12 0.608 0.328 0.479- 11 1.61 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.302124850 0.744626920 0.538727180 0.311901010 0.416504570 0.527282010 0.376073080 0.583730130 0.527055350 0.318799540 0.820186230 0.400787600 0.380882760 0.822786370 0.651310730 0.149339270 0.735616220 0.574810230 0.178867670 0.470242440 0.600616650 0.368528400 0.311370630 0.630643390 0.513556260 0.607723770 0.507801350 0.245622400 0.353220290 0.395540900 0.470629330 0.379090620 0.413768170 0.608079180 0.327653590 0.478927190 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 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 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 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= -0.229E-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 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 7 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.30212485 0.74462692 0.53872718 0.31190101 0.41650457 0.52728201 0.37607308 0.58373013 0.52705535 0.31879954 0.82018623 0.40078760 0.38088276 0.82278637 0.65131073 0.14933927 0.73561622 0.57481023 0.17886767 0.47024244 0.60061665 0.36852840 0.31137063 0.63064339 0.51355626 0.60772377 0.50780135 0.24562240 0.35322029 0.39554090 0.47062933 0.37909062 0.41376817 0.60807918 0.32765359 0.47892719 position of ions in cartesian coordinates (Angst): 3.02124850 7.44626920 5.38727180 3.11901010 4.16504570 5.27282010 3.76073080 5.83730130 5.27055350 3.18799540 8.20186230 4.00787600 3.80882760 8.22786370 6.51310730 1.49339270 7.35616220 5.74810230 1.78867670 4.70242440 6.00616650 3.68528400 3.11370630 6.30643390 5.13556260 6.07723770 5.07801350 2.45622400 3.53220290 3.95540900 4.70629330 3.79090620 4.13768170 6.08079180 3.27653590 4.78927190 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2270 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7944362E+03 (-0.2592047E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7419.67117558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56873178 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00635331 eigenvalues EBANDS = -451.80849443 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.43619959 eV energy without entropy = 794.42984628 energy(sigma->0) = 794.43408182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6915589E+03 (-0.6725374E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7419.67117558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56873178 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144971 eigenvalues EBANDS = -1143.36249836 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.87729206 eV energy without entropy = 102.87584235 energy(sigma->0) = 102.87680883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1623559E+03 (-0.1619157E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7419.67117558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56873178 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01100891 eigenvalues EBANDS = -1305.72794317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47859354 eV energy without entropy = -59.48960246 energy(sigma->0) = -59.48226318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4654318E+01 (-0.4623016E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7419.67117558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56873178 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161721 eigenvalues EBANDS = -1310.38286947 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.13291155 eV energy without entropy = -64.14452875 energy(sigma->0) = -64.13678395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.7576375E-01 (-0.7564403E-01) number of electron 76.0000494 magnetization augmentation part 11.8400068 magnetization Broyden mixing: rms(total) = 0.20394E+01 rms(broyden)= 0.20297E+01 rms(prec ) = 0.23419E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7419.67117558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56873178 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1310.45861238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.20867530 eV energy without entropy = -64.22027167 energy(sigma->0) = -64.21254076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2793470E+01 (-0.4413412E+01) number of electron 76.0000501 magnetization augmentation part 11.5137879 magnetization Broyden mixing: rms(total) = 0.17736E+01 rms(broyden)= 0.17650E+01 rms(prec ) = 0.24491E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5956 0.5956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7503.14158481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21276710 PAW double counting = 6472.30111321 -6486.30908164 entropy T*S EENTRO = 0.01159728 eigenvalues EBANDS = -1227.74943613 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.41520535 eV energy without entropy = -61.42680263 energy(sigma->0) = -61.41907111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.7335895E+00 (-0.6783572E+01) number of electron 76.0000459 magnetization augmentation part 11.0733477 magnetization Broyden mixing: rms(total) = 0.11174E+01 rms(broyden)= 0.11050E+01 rms(prec ) = 0.13115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 1.3889 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7519.40905871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32789555 PAW double counting = 6969.27523957 -6983.44470266 entropy T*S EENTRO = 0.02208951 eigenvalues EBANDS = -1211.71249878 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.68161588 eV energy without entropy = -60.70370539 energy(sigma->0) = -60.68897905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7182486E+00 (-0.1091322E+00) number of electron 76.0000460 magnetization augmentation part 11.0655764 magnetization Broyden mixing: rms(total) = 0.72161E+00 rms(broyden)= 0.72093E+00 rms(prec ) = 0.93405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 0.3754 0.9199 1.7840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7525.32169711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79815456 PAW double counting = 8101.38192242 -8114.50416041 entropy T*S EENTRO = 0.03196764 eigenvalues EBANDS = -1206.60897400 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.96336726 eV energy without entropy = -59.99533490 energy(sigma->0) = -59.97402314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.7011735E+00 (-0.2063371E+00) number of electron 76.0000460 magnetization augmentation part 11.0913050 magnetization Broyden mixing: rms(total) = 0.42555E+00 rms(broyden)= 0.42529E+00 rms(prec ) = 0.57802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9983 1.9905 0.9774 0.3572 0.6681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7527.47648639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03863918 PAW double counting = 8722.80235790 -8735.22734474 entropy T*S EENTRO = 0.01159753 eigenvalues EBANDS = -1204.67037688 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.26219375 eV energy without entropy = -59.27379128 energy(sigma->0) = -59.26605960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1804136E+00 (-0.9751429E-01) number of electron 76.0000466 magnetization augmentation part 11.1480136 magnetization Broyden mixing: rms(total) = 0.12761E+00 rms(broyden)= 0.12188E+00 rms(prec ) = 0.14141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 2.0478 1.1704 0.3551 0.7784 0.6496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7528.17671574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06306225 PAW double counting = 8883.95632218 -8896.18166532 entropy T*S EENTRO = 0.01491389 eigenvalues EBANDS = -1204.01711702 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08178013 eV energy without entropy = -59.09669401 energy(sigma->0) = -59.08675142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.3532950E-01 (-0.3586892E-02) number of electron 76.0000466 magnetization augmentation part 11.1466429 magnetization Broyden mixing: rms(total) = 0.69478E-01 rms(broyden)= 0.69462E-01 rms(prec ) = 0.82070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 2.3510 1.9496 1.1412 0.3547 0.7905 0.6111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7528.22213491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04377835 PAW double counting = 8900.68367164 -8912.82891986 entropy T*S EENTRO = 0.02022928 eigenvalues EBANDS = -1204.07315377 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11710962 eV energy without entropy = -59.13733891 energy(sigma->0) = -59.12385272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.8626209E-02 (-0.4905826E-02) number of electron 76.0000469 magnetization augmentation part 11.1704989 magnetization Broyden mixing: rms(total) = 0.11595E+00 rms(broyden)= 0.11478E+00 rms(prec ) = 0.16624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 2.0835 2.0835 1.0116 1.0116 0.3540 0.6221 0.6221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7529.95413105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13695309 PAW double counting = 8901.96983805 -8914.07117693 entropy T*S EENTRO = -0.00038105 eigenvalues EBANDS = -1202.46625758 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12573583 eV energy without entropy = -59.12535478 energy(sigma->0) = -59.12560882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 985 total energy-change (2. order) :-0.5759356E-02 (-0.2059328E-01) number of electron 76.0000463 magnetization augmentation part 11.1197766 magnetization Broyden mixing: rms(total) = 0.18343E+00 rms(broyden)= 0.18115E+00 rms(prec ) = 0.26169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0720 2.4171 1.9479 0.9707 0.9707 0.9657 0.5911 0.3703 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7530.22346383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15149415 PAW double counting = 8900.24168441 -8912.34500557 entropy T*S EENTRO = 0.04056789 eigenvalues EBANDS = -1202.25619187 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13149519 eV energy without entropy = -59.17206308 energy(sigma->0) = -59.14501782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.1011643E-01 (-0.2045674E-01) number of electron 76.0000469 magnetization augmentation part 11.1755343 magnetization Broyden mixing: rms(total) = 0.14868E+00 rms(broyden)= 0.14563E+00 rms(prec ) = 0.21109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 2.4662 1.6013 1.6013 1.3402 0.9254 0.7103 0.6406 0.3554 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7530.38851436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15657562 PAW double counting = 8902.01250432 -8914.09918144 entropy T*S EENTRO = -0.00298875 eigenvalues EBANDS = -1202.05919379 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12137876 eV energy without entropy = -59.11839001 energy(sigma->0) = -59.12038251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.1395271E-02 (-0.2773258E-02) number of electron 76.0000467 magnetization augmentation part 11.1538198 magnetization Broyden mixing: rms(total) = 0.28995E-01 rms(broyden)= 0.28043E-01 rms(prec ) = 0.40261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 2.5240 1.9049 1.2333 1.2333 1.1282 1.0196 0.7856 0.6165 0.3555 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7530.70618383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16885081 PAW double counting = 8905.97150110 -8918.05293195 entropy T*S EENTRO = 0.01125165 eigenvalues EBANDS = -1201.77189090 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11998349 eV energy without entropy = -59.13123514 energy(sigma->0) = -59.12373404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4503096E-02 (-0.5704887E-04) number of electron 76.0000467 magnetization augmentation part 11.1514565 magnetization Broyden mixing: rms(total) = 0.15841E-01 rms(broyden)= 0.15613E-01 rms(prec ) = 0.22940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 2.3976 2.3976 1.4688 1.4688 1.0282 1.0282 0.8126 0.8126 0.6213 0.3555 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7530.86781118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17028800 PAW double counting = 8903.89522890 -8915.97434564 entropy T*S EENTRO = 0.01232304 eigenvalues EBANDS = -1201.61958934 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12448658 eV energy without entropy = -59.13680962 energy(sigma->0) = -59.12859426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1891762E-02 (-0.5375717E-04) number of electron 76.0000466 magnetization augmentation part 11.1495620 magnetization Broyden mixing: rms(total) = 0.27986E-02 rms(broyden)= 0.18305E-02 rms(prec ) = 0.35973E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 2.8070 2.5195 1.6857 1.1982 1.1982 1.0191 1.0191 0.9433 0.7420 0.6237 0.3555 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7530.97143261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16678862 PAW double counting = 8900.27326148 -8912.34796157 entropy T*S EENTRO = 0.01407107 eigenvalues EBANDS = -1201.52052497 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12637834 eV energy without entropy = -59.14044941 energy(sigma->0) = -59.13106870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.8869271E-03 (-0.1657057E-04) number of electron 76.0000466 magnetization augmentation part 11.1480133 magnetization Broyden mixing: rms(total) = 0.67385E-02 rms(broyden)= 0.66223E-02 rms(prec ) = 0.94630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 3.4871 2.4503 2.1400 1.3720 1.3720 1.0849 1.0849 1.0027 0.8027 0.8027 0.6217 0.3555 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7531.11783779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16972444 PAW double counting = 8900.76340302 -8912.83856140 entropy T*S EENTRO = 0.01509990 eigenvalues EBANDS = -1201.37851308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12726527 eV energy without entropy = -59.14236517 energy(sigma->0) = -59.13229857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.3537308E-03 (-0.1235214E-04) number of electron 76.0000466 magnetization augmentation part 11.1491849 magnetization Broyden mixing: rms(total) = 0.76338E-03 rms(broyden)= 0.58531E-03 rms(prec ) = 0.11726E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 4.0659 2.5915 2.0391 1.6754 1.1718 1.1718 1.1596 1.0379 1.0379 0.8535 0.7761 0.6221 0.3555 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7531.18633322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16928470 PAW double counting = 8901.49604286 -8913.57239185 entropy T*S EENTRO = 0.01417849 eigenvalues EBANDS = -1201.30781962 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12761900 eV energy without entropy = -59.14179749 energy(sigma->0) = -59.13234517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.1358134E-03 (-0.4670234E-05) number of electron 76.0000466 magnetization augmentation part 11.1499934 magnetization Broyden mixing: rms(total) = 0.49757E-02 rms(broyden)= 0.49401E-02 rms(prec ) = 0.72219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 4.9128 2.6233 2.2135 2.0122 1.2733 1.2733 0.3555 1.2295 1.0362 1.0362 0.9560 0.6219 0.7720 0.7720 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7531.19531974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16835194 PAW double counting = 8901.29172363 -8913.36866914 entropy T*S EENTRO = 0.01356859 eigenvalues EBANDS = -1201.29682973 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12775481 eV energy without entropy = -59.14132340 energy(sigma->0) = -59.13227768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.5326624E-04 (-0.5458583E-05) number of electron 76.0000466 magnetization augmentation part 11.1491151 magnetization Broyden mixing: rms(total) = 0.49414E-03 rms(broyden)= 0.22888E-03 rms(prec ) = 0.40317E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 5.7932 2.8371 2.4826 1.7736 1.3624 1.3624 1.1755 1.1755 1.0154 1.0154 0.9934 0.8016 0.8016 0.6220 0.3555 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7531.20730244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16835653 PAW double counting = 8901.58874770 -8913.66598526 entropy T*S EENTRO = 0.01425758 eigenvalues EBANDS = -1201.28530184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12780808 eV energy without entropy = -59.14206566 energy(sigma->0) = -59.13256061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.4249042E-04 (-0.7496520E-06) number of electron 76.0000466 magnetization augmentation part 11.1493820 magnetization Broyden mixing: rms(total) = 0.16137E-02 rms(broyden)= 0.16110E-02 rms(prec ) = 0.23335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5768 6.7323 3.0922 2.5759 2.0093 1.5921 1.5921 1.1866 1.1866 0.3555 1.0338 1.0338 1.0442 0.6220 0.7778 0.8739 0.8433 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7531.21005195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16835080 PAW double counting = 8901.76952545 -8913.84678726 entropy T*S EENTRO = 0.01404359 eigenvalues EBANDS = -1201.28235083 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12785057 eV energy without entropy = -59.14189416 energy(sigma->0) = -59.13253177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.2897925E-04 (-0.4103402E-06) number of electron 76.0000466 magnetization augmentation part 11.1492242 magnetization Broyden mixing: rms(total) = 0.75727E-03 rms(broyden)= 0.75303E-03 rms(prec ) = 0.10743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 7.0759 3.3469 2.5879 2.3334 1.6255 1.3099 1.3099 1.1032 1.1032 0.3555 1.0181 1.0181 0.6220 0.9432 0.9432 0.7911 0.7911 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7531.21165775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16828696 PAW double counting = 8901.72759880 -8913.80466304 entropy T*S EENTRO = 0.01416598 eigenvalues EBANDS = -1201.28103013 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12787955 eV energy without entropy = -59.14204553 energy(sigma->0) = -59.13260154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.9464497E-05 (-0.2774480E-06) number of electron 76.0000466 magnetization augmentation part 11.1492242 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1917.52691585 -Hartree energ DENC = -7531.21153578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16824324 PAW double counting = 8901.64271053 -8913.71973415 entropy T*S EENTRO = 0.01429985 eigenvalues EBANDS = -1201.28129234 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12788901 eV energy without entropy = -59.14218887 energy(sigma->0) = -59.13265563 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.1728 2 -95.8639 3 -76.2156 4 -86.0535 5 -86.0441 6 -86.1116 7 -85.1355 8 -85.5429 9 -87.1106 10 -85.5883 11 -87.2862 12 -86.0439 E-fermi : -7.0123 XC(G=0): -2.1739 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7072 2.00000 2 -31.2613 2.00000 3 -30.7388 2.00000 4 -30.1058 2.00000 5 -30.0583 2.00000 6 -30.0188 2.00000 7 -29.5721 2.00000 8 -29.1322 2.00000 9 -27.5685 2.00000 10 -21.1174 2.00000 11 -15.1755 2.00000 12 -14.5337 2.00000 13 -13.8486 2.00000 14 -13.2639 2.00000 15 -12.9445 2.00000 16 -12.4807 2.00000 17 -12.3194 2.00000 18 -12.2145 2.00000 19 -11.9953 2.00000 20 -11.7333 2.00000 21 -11.2761 2.00000 22 -11.1105 2.00000 23 -10.9665 2.00000 24 -10.9498 2.00000 25 -10.8186 2.00000 26 -10.5967 2.00000 27 -10.4434 2.00000 28 -10.3259 2.00000 29 -10.2658 2.00000 30 -9.9617 2.00000 31 -9.9037 2.00000 32 -9.8989 2.00000 33 -9.3890 2.00000 34 -9.1690 2.00000 35 -9.1402 2.00000 36 -8.7950 2.00000 37 -8.6391 2.00000 38 -7.1685 1.97012 39 -6.8528 0.02127 40 -2.1844 -0.00000 41 -0.7494 0.00000 42 0.7946 0.00000 43 0.9497 0.00000 44 1.2463 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-------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 1035.74334 2213.80214 -1332.02361 -340.04993 165.99260 -263.51408 Hartree 2699.59510 4067.33494 764.28370 -271.83119 151.57071 -234.36557 E(xc) -407.10031 -408.09461 -408.31884 -0.01815 0.05542 -0.24187 Local -4774.99112 -7403.85947 -540.77665 603.76461 -323.76765 508.49390 n-local -299.84870 -309.70962 -310.12024 -2.41558 -1.48907 4.28512 augment 143.04913 156.27701 152.82651 2.00625 1.36627 -2.92010 Kinetic 1573.79598 1652.32784 1643.02541 8.64993 5.95032 -11.88297 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6779377 -11.8431253 -11.0250937 0.1059485 -0.3214105 -0.1455714 in kB -15.5057724 -18.9747869 -17.6641551 0.1697483 -0.5149566 -0.2332312 external PRESSURE = -17.3815715 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.247E+02 -.545E+02 -.450E+01 -.251E+02 0.553E+02 0.467E+01 0.560E+00 -.751E+00 -.169E+00 -.985E-03 0.233E-02 0.916E-04 0.307E+02 0.298E+02 -.111E+02 -.359E+02 -.300E+02 0.147E+02 0.490E+01 0.256E+00 -.360E+01 0.113E-02 -.356E-02 -.140E-02 0.587E+02 -.350E+02 -.283E+02 -.735E+02 0.298E+02 0.334E+02 0.148E+02 0.519E+01 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Average memory used (kb): N/A Minor page faults: 141429 Major page faults: 0 Voluntary context switches: 2783