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 02:55:42 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 0.301 0.745 0.539- 6 1.57 5 1.58 4 1.58 3 1.78 2 0.312 0.413 0.525- 8 1.58 10 1.60 7 1.61 3 1.81 11 1.97 3 0.374 0.583 0.523- 9 1.41 1 1.78 2 1.81 4 0.317 0.820 0.401- 1 1.58 5 0.383 0.820 0.652- 1 1.58 6 0.149 0.740 0.579- 1 1.57 7 0.180 0.465 0.601- 2 1.61 8 0.373 0.311 0.629- 2 1.58 9 0.511 0.612 0.503- 3 1.41 10 0.242 0.355 0.393- 2 1.60 11 0.473 0.381 0.414- 12 1.64 2 1.97 12 0.609 0.328 0.488- 11 1.64 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) 0.301298360 0.744623870 0.539404110 0.312408080 0.413005580 0.524884670 0.374319550 0.583192820 0.523053990 0.316987500 0.819967840 0.401390580 0.382750970 0.820128710 0.651616670 0.149068810 0.740129180 0.578757210 0.180209980 0.464928280 0.601415600 0.373214040 0.310909680 0.629452340 0.510830930 0.611524280 0.503152810 0.242154300 0.355272890 0.392778510 0.472580610 0.381304130 0.413841230 0.608580610 0.327764530 0.487523010 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) 0.30129836 0.74462387 0.53940411 0.31240808 0.41300558 0.52488467 0.37431955 0.58319282 0.52305399 0.31698750 0.81996784 0.40139058 0.38275097 0.82012871 0.65161667 0.14906881 0.74012918 0.57875721 0.18020998 0.46492828 0.60141560 0.37321404 0.31090968 0.62945234 0.51083093 0.61152428 0.50315281 0.24215430 0.35527289 0.39277851 0.47258061 0.38130413 0.41384123 0.60858061 0.32776453 0.48752301 position of ions in cartesian coordinates (Angst): 3.01298360 7.44623870 5.39404110 3.12408080 4.13005580 5.24884670 3.74319550 5.83192820 5.23053990 3.16987500 8.19967840 4.01390580 3.82750970 8.20128710 6.51616670 1.49068810 7.40129180 5.78757210 1.80209980 4.64928280 6.01415600 3.73214040 3.10909680 6.29452340 5.10830930 6.11524280 5.03152810 2.42154300 3.55272890 3.92778510 4.72580610 3.81304130 4.13841230 6.08580610 3.27764530 4.87523010 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2276 Maximum index for augmentation-charges 4063 (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) : 0.7939668E+03 (-0.2591317E+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 = 1896.13805136 -Hartree energ DENC = -7399.22338803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47168087 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00563320 eigenvalues EBANDS = -451.23903293 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.96681312 eV energy without entropy = 793.96117992 energy(sigma->0) = 793.96493539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6926276E+03 (-0.6733357E+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 = 1896.13805136 -Hartree energ DENC = -7399.22338803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47168087 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00214498 eigenvalues EBANDS = -1143.86314212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.33921572 eV energy without entropy = 101.33707074 energy(sigma->0) = 101.33850073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1608480E+03 (-0.1604011E+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 = 1896.13805136 -Hartree energ DENC = -7399.22338803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47168087 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01096929 eigenvalues EBANDS = -1304.71995768 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50877554 eV energy without entropy = -59.51974483 energy(sigma->0) = -59.51243197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4444735E+01 (-0.4406477E+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 = 1896.13805136 -Hartree energ DENC = -7399.22338803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47168087 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161868 eigenvalues EBANDS = -1309.16534241 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.95351088 eV energy without entropy = -63.96512956 energy(sigma->0) = -63.95738377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.9758213E-01 (-0.9742571E-01) number of electron 76.0000364 magnetization augmentation part 11.8361665 magnetization Broyden mixing: rms(total) = 0.20307E+01 rms(broyden)= 0.20216E+01 rms(prec ) = 0.23338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7399.22338803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47168087 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1309.26290229 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.05109301 eV energy without entropy = -64.06268943 energy(sigma->0) = -64.05495848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2096939E+01 (-0.5084427E+01) number of electron 76.0000379 magnetization augmentation part 11.5094460 magnetization Broyden mixing: rms(total) = 0.17671E+01 rms(broyden)= 0.17591E+01 rms(prec ) = 0.24386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5949 0.5949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7482.64459525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10416021 PAW double counting = 6462.05995067 -6476.06204215 entropy T*S EENTRO = 0.01159710 eigenvalues EBANDS = -1227.29377981 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.95415409 eV energy without entropy = -61.96575119 energy(sigma->0) = -61.95801979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.1388681E+01 (-0.6049519E+01) number of electron 76.0000334 magnetization augmentation part 11.0671268 magnetization Broyden mixing: rms(total) = 0.11275E+01 rms(broyden)= 0.11158E+01 rms(prec ) = 0.13292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 1.3834 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7498.52239125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21037063 PAW double counting = 6956.53922163 -6970.69655334 entropy T*S EENTRO = 0.02382761 eigenvalues EBANDS = -1210.99050334 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56547291 eV energy without entropy = -60.58930052 energy(sigma->0) = -60.57341545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.7407145E+00 (-0.1159702E+00) number of electron 76.0000341 magnetization augmentation part 11.0680348 magnetization Broyden mixing: rms(total) = 0.70190E+00 rms(broyden)= 0.70114E+00 rms(prec ) = 0.89536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 0.3718 0.8844 1.7666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7504.27745991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66570833 PAW double counting = 8072.99535279 -8086.10734439 entropy T*S EENTRO = 0.02289582 eigenvalues EBANDS = -1205.99446618 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.82475841 eV energy without entropy = -59.84765423 energy(sigma->0) = -59.83239035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.6055957E+00 (-0.9550131E-01) number of electron 76.0000337 magnetization augmentation part 11.0875619 magnetization Broyden mixing: rms(total) = 0.45809E+00 rms(broyden)= 0.45787E+00 rms(prec ) = 0.62546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9847 1.9649 0.9759 0.3508 0.6474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7506.31485106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90683853 PAW double counting = 8665.59763718 -8678.04612553 entropy T*S EENTRO = 0.01182926 eigenvalues EBANDS = -1204.24504620 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.21916268 eV energy without entropy = -59.23099194 energy(sigma->0) = -59.22310577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.8616231E-01 (-0.2479056E+00) number of electron 76.0000360 magnetization augmentation part 11.2487731 magnetization Broyden mixing: rms(total) = 0.63935E+00 rms(broyden)= 0.63094E+00 rms(prec ) = 0.90698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 1.9376 1.2395 0.3309 0.6352 0.6352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7507.30195884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94380787 PAW double counting = 8836.79282707 -8849.03168779 entropy T*S EENTRO = -0.02068589 eigenvalues EBANDS = -1203.38585793 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13300038 eV energy without entropy = -59.11231448 energy(sigma->0) = -59.12610508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1254663E+00 (-0.5904622E+00) number of electron 76.0000341 magnetization augmentation part 11.0882679 magnetization Broyden mixing: rms(total) = 0.39199E+00 rms(broyden)= 0.38343E+00 rms(prec ) = 0.55080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 2.2423 1.5607 0.9706 0.3166 0.5165 0.5165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7507.94801814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99078313 PAW double counting = 8853.10426794 -8865.29596284 entropy T*S EENTRO = 0.01161794 eigenvalues EBANDS = -1202.99170987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25846669 eV energy without entropy = -59.27008463 energy(sigma->0) = -59.26233934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) : 0.1218094E+00 (-0.1570378E-01) number of electron 76.0000341 magnetization augmentation part 11.0969994 magnetization Broyden mixing: rms(total) = 0.32484E+00 rms(broyden)= 0.32453E+00 rms(prec ) = 0.46891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 2.4351 1.7886 1.0551 0.7050 0.5695 0.5695 0.3212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7508.56060912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01359922 PAW double counting = 8878.19479703 -8890.30279644 entropy T*S EENTRO = 0.05035141 eigenvalues EBANDS = -1202.40255451 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13665727 eV energy without entropy = -59.18700868 energy(sigma->0) = -59.15344107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.1532796E-01 (-0.1165463E+00) number of electron 76.0000357 magnetization augmentation part 11.2315125 magnetization Broyden mixing: rms(total) = 0.48900E+00 rms(broyden)= 0.48208E+00 rms(prec ) = 0.69624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0283 2.3563 1.9668 1.0746 0.8375 0.6516 0.5079 0.5079 0.3241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7509.06921518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03856915 PAW double counting = 8868.63041213 -8880.71335776 entropy T*S EENTRO = -0.02547963 eigenvalues EBANDS = -1201.85281318 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12132931 eV energy without entropy = -59.09584968 energy(sigma->0) = -59.11283610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 977 total energy-change (2. order) : 0.3242813E-01 (-0.1132583E+00) number of electron 76.0000343 magnetization augmentation part 11.1092777 magnetization Broyden mixing: rms(total) = 0.23140E+00 rms(broyden)= 0.22370E+00 rms(prec ) = 0.32566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 2.5642 2.0803 1.1806 0.9217 0.6722 0.5188 0.5188 0.3284 0.4122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7509.66772959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08041378 PAW double counting = 8867.24151956 -8879.32865592 entropy T*S EENTRO = 0.04006232 eigenvalues EBANDS = -1201.32506648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08890118 eV energy without entropy = -59.12896350 energy(sigma->0) = -59.10225529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.1220209E-01 (-0.5968496E-02) number of electron 76.0000346 magnetization augmentation part 11.1363794 magnetization Broyden mixing: rms(total) = 0.64707E-01 rms(broyden)= 0.64484E-01 rms(prec ) = 0.93812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 2.4888 2.2183 1.2974 1.2974 0.9668 0.5976 0.5976 0.3258 0.4679 0.4679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7509.82486698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06688289 PAW double counting = 8861.23905435 -8873.31433485 entropy T*S EENTRO = 0.01576973 eigenvalues EBANDS = -1201.15416357 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10110327 eV energy without entropy = -59.11687300 energy(sigma->0) = -59.10635985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4397412E-02 (-0.2470441E-03) number of electron 76.0000347 magnetization augmentation part 11.1419714 magnetization Broyden mixing: rms(total) = 0.33199E-01 rms(broyden)= 0.32918E-01 rms(prec ) = 0.48108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 2.8715 2.5048 1.9469 1.1083 1.0002 1.0002 0.3259 0.4782 0.4782 0.5812 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7509.84232568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05967774 PAW double counting = 8858.24505601 -8870.31312119 entropy T*S EENTRO = 0.01126610 eigenvalues EBANDS = -1201.13660882 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10550069 eV energy without entropy = -59.11676679 energy(sigma->0) = -59.10925605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.3684559E-02 (-0.6167990E-03) number of electron 76.0000348 magnetization augmentation part 11.1519661 magnetization Broyden mixing: rms(total) = 0.25695E-01 rms(broyden)= 0.24699E-01 rms(prec ) = 0.36093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 2.7167 2.7167 2.0850 1.1540 1.1540 0.9535 0.9535 0.3259 0.5888 0.5888 0.4773 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7509.95852244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05738091 PAW double counting = 8857.26975353 -8869.33275332 entropy T*S EENTRO = 0.00358344 eigenvalues EBANDS = -1201.01918250 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10918525 eV energy without entropy = -59.11276868 energy(sigma->0) = -59.11037972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1439619E-02 (-0.3039438E-04) number of electron 76.0000348 magnetization augmentation part 11.1535307 magnetization Broyden mixing: rms(total) = 0.34244E-01 rms(broyden)= 0.34161E-01 rms(prec ) = 0.49604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 2.8397 2.6109 2.1551 1.2578 1.2578 0.9592 0.3259 0.4774 0.4774 0.7431 0.7431 0.5742 0.5742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7509.98887406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05643496 PAW double counting = 8858.02497428 -8870.08917242 entropy T*S EENTRO = 0.00255562 eigenvalues EBANDS = -1200.98709839 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11062486 eV energy without entropy = -59.11318049 energy(sigma->0) = -59.11147674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) : 0.4014444E-03 (-0.1744306E-03) number of electron 76.0000348 magnetization augmentation part 11.1482231 magnetization Broyden mixing: rms(total) = 0.44850E-02 rms(broyden)= 0.35158E-02 rms(prec ) = 0.53385E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 3.4888 2.4450 2.3825 1.9137 1.1166 1.1166 0.9642 0.9642 0.8696 0.3259 0.4773 0.4773 0.5837 0.5837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7510.05924203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05781992 PAW double counting = 8859.40856820 -8871.47593806 entropy T*S EENTRO = 0.00632921 eigenvalues EBANDS = -1200.91831581 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11022342 eV energy without entropy = -59.11655263 energy(sigma->0) = -59.11233316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) :-0.7922148E-03 (-0.7657379E-05) number of electron 76.0000347 magnetization augmentation part 11.1475202 magnetization Broyden mixing: rms(total) = 0.18968E-02 rms(broyden)= 0.15765E-02 rms(prec ) = 0.20592E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 4.4752 2.5303 2.5303 2.0109 1.1571 1.1571 0.9454 0.9454 0.9006 0.9006 0.3259 0.4773 0.4773 0.5835 0.5835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7510.07714679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05712827 PAW double counting = 8859.58824385 -8871.65639469 entropy T*S EENTRO = 0.00692260 eigenvalues EBANDS = -1200.90032403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11101563 eV energy without entropy = -59.11793824 energy(sigma->0) = -59.11332317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1407306E-03 (-0.1298880E-05) number of electron 76.0000347 magnetization augmentation part 11.1478211 magnetization Broyden mixing: rms(total) = 0.11485E-02 rms(broyden)= 0.11484E-02 rms(prec ) = 0.17565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 5.0663 2.6584 2.6584 1.8772 1.1187 1.1187 1.1478 1.1478 1.1345 0.3259 0.4773 0.4773 0.8614 0.8614 0.5834 0.5834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7510.08550916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05703471 PAW double counting = 8859.62160826 -8871.69000915 entropy T*S EENTRO = 0.00667156 eigenvalues EBANDS = -1200.89150774 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11115636 eV energy without entropy = -59.11782793 energy(sigma->0) = -59.11338022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.6452292E-04 (-0.7094782E-06) number of electron 76.0000347 magnetization augmentation part 11.1479352 magnetization Broyden mixing: rms(total) = 0.18550E-02 rms(broyden)= 0.18534E-02 rms(prec ) = 0.27060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 6.0146 2.7355 2.4649 2.4649 1.6592 1.1528 1.1528 1.1009 1.1009 0.9130 0.9130 0.9275 0.3259 0.4773 0.4773 0.5834 0.5834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7510.08757768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05678402 PAW double counting = 8859.61335927 -8871.68126379 entropy T*S EENTRO = 0.00656854 eigenvalues EBANDS = -1200.88964640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11122089 eV energy without entropy = -59.11778942 energy(sigma->0) = -59.11341040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.3384342E-04 (-0.4080645E-05) number of electron 76.0000347 magnetization augmentation part 11.1471634 magnetization Broyden mixing: rms(total) = 0.27453E-02 rms(broyden)= 0.27032E-02 rms(prec ) = 0.39163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 6.7698 3.1375 2.5111 2.5111 1.6352 1.6352 1.0812 1.0812 0.3259 0.4773 0.4773 0.5834 0.5834 0.9040 0.9040 1.0336 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7510.08895948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05671021 PAW double counting = 8859.25774333 -8871.32527989 entropy T*S EENTRO = 0.00712288 eigenvalues EBANDS = -1200.88914693 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11125473 eV energy without entropy = -59.11837761 energy(sigma->0) = -59.11362902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.8487385E-05 (-0.1319967E-05) number of electron 76.0000347 magnetization augmentation part 11.1471634 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.13805136 -Hartree energ DENC = -7510.08788676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05659399 PAW double counting = 8859.16656947 -8871.23405532 entropy T*S EENTRO = 0.00679648 eigenvalues EBANDS = -1200.88983622 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11126322 eV energy without entropy = -59.11805970 energy(sigma->0) = -59.11352871 -------------------------------------------------------------------------------------------------------- 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 -96.2310 2 -95.9208 3 -76.3550 4 -86.0968 5 -86.0956 6 -86.1593 7 -85.1455 8 -85.5416 9 -87.2513 10 -85.5828 11 -87.0937 12 -85.8200 E-fermi : -7.0895 XC(G=0): -2.1742 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8187 2.00000 2 -30.9876 2.00000 3 -30.7895 2.00000 4 -30.1199 2.00000 5 -30.0754 2.00000 6 -30.0430 2.00000 7 -29.5816 2.00000 8 -29.1149 2.00000 9 -27.4888 2.00000 10 -21.1573 2.00000 11 -15.1821 2.00000 12 -14.5771 2.00000 13 -13.6719 2.00000 14 -13.2171 2.00000 15 -12.9824 2.00000 16 -12.5375 2.00000 17 -12.3553 2.00000 18 -12.1853 2.00000 19 -12.0048 2.00000 20 -11.7919 2.00000 21 -11.2356 2.00000 22 -11.0765 2.00000 23 -11.0056 2.00000 24 -10.9937 2.00000 25 -10.7666 2.00000 26 -10.5830 2.00000 27 -10.4552 2.00000 28 -10.3689 2.00000 29 -10.2803 2.00000 30 -9.9618 2.00000 31 -9.9428 2.00000 32 -9.8972 2.00000 33 -9.4013 2.00000 34 -9.1772 2.00000 35 -9.1182 2.00000 36 -8.6896 2.00000 37 -8.5429 2.00000 38 -7.2371 1.94478 39 -6.9389 0.04598 40 -2.2469 -0.00000 41 -0.7749 0.00000 42 0.7215 0.00000 43 0.9477 0.00000 44 1.2367 0.00000 45 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-------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 1019.88091 2173.57336 -1297.32120 -344.70865 141.80079 -251.35512 Hartree 2688.31941 4039.90633 781.86370 -276.33277 133.73567 -224.25608 E(xc) -407.00842 -407.96844 -408.19213 0.00847 0.04671 -0.26800 Local -4751.00343 -7336.29471 -589.69052 614.34353 -282.99189 487.08719 n-local -300.36437 -310.39234 -309.02171 -2.59240 -1.69032 4.66323 augment 143.66431 156.30730 152.26321 1.83922 1.60800 -3.13267 Kinetic 1575.86894 1652.72207 1638.85403 7.54106 7.36101 -12.97956 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5640126 -12.0677832 -11.1659880 0.0984578 -0.1300279 -0.2410026 in kB -16.9254214 -19.3347287 -17.8898928 0.1577468 -0.2083277 -0.3861288 external PRESSURE = -18.0500143 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 ----------------------------------------------------------------------------------------------- 0.293E+02 -.505E+02 -.601E+01 -.297E+02 0.516E+02 0.617E+01 0.455E+00 -.111E+01 -.179E+00 -.473E-03 0.778E-03 -.104E-04 0.318E+02 0.358E+02 -.755E+01 -.371E+02 -.360E+02 0.111E+02 0.524E+01 0.525E+00 -.355E+01 0.290E-03 -.126E-02 -.484E-03 0.674E+02 -.291E+02 -.217E+02 -.825E+02 0.228E+02 0.261E+02 0.150E+02 0.629E+01 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Average memory used (kb): N/A Minor page faults: 144418 Major page faults: 0 Voluntary context switches: 3931