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 2025.07.23 23:21:07 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 = (SiO2)4 (P4_12_12) ~ (COD PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 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 0.73 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 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 O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) POSCAR: (SiO2)4 (P4_12_12) ~ (COD #9001578) (V 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 0.300 0.300 0.000- 7 1.60 11 1.60 5 1.60 12 1.60 2 0.800 0.200 0.750- 8 1.60 12 1.60 11 1.60 6 1.60 3 0.200 0.800 0.250- 5 1.60 9 1.60 7 1.60 10 1.60 4 0.700 0.700 0.500- 6 1.60 10 1.60 9 1.60 8 1.60 5 0.239 0.104 0.179- 3 1.60 1 1.60 6 0.739 0.396 0.571- 4 1.60 2 1.60 7 0.261 0.604 0.071- 1 1.60 3 1.60 8 0.761 0.896 0.679- 2 1.60 4 1.60 9 0.896 0.761 0.321- 3 1.60 4 1.60 10 0.396 0.739 0.429- 4 1.60 3 1.60 11 0.604 0.261 0.929- 1 1.60 2 1.60 12 0.104 0.239 0.821- 2 1.60 1 1.60 LATTYP: Found a simple tetragonal cell. ALAT = 4.9717000000 C/A-ratio = 1.3923406481 Lattice vectors: A1 = ( 4.9717000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.9717000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 6.9223000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 2 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_2 . The point group associated with its full space group is D_4 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 2 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_2 . The point group associated with its full space group is D_4 . Subroutine INISYM returns: Found 8 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 171.1040 direct lattice vectors reciprocal lattice vectors 4.971700000 0.000000000 0.000000000 0.201138444 0.000000000 0.000000000 0.000000000 4.971700000 0.000000000 0.000000000 0.201138444 0.000000000 0.000000000 0.000000000 6.922300000 0.000000000 0.000000000 0.144460656 length of vectors 4.971700000 4.971700000 6.922300000 0.201138444 0.201138444 0.144460656 position of ions in fractional coordinates (direct lattice) 0.300280000 0.300280000 0.000000000 0.800280000 0.199720000 0.750000000 0.199720000 0.800280000 0.250000000 0.699720000 0.699720000 0.500000000 0.239200000 0.104400000 0.178700000 0.739200000 0.395600000 0.571300000 0.260800000 0.604400000 0.071300000 0.760800000 0.895600000 0.678700000 0.895600000 0.760800000 0.321300000 0.395600000 0.739200000 0.428700000 0.604400000 0.260800000 0.928700000 0.104400000 0.239200000 0.821300000 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: 3 3 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.067046148 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.067046148 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.072230328 0.000000000 0.000000000 0.500000000 Length of vectors 0.067046148 0.067046148 0.072230328 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 4.000000 0.333333 0.333333 0.000000 4.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 4.000000 0.333333 0.333333 0.500000 4.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.067046 0.000000 0.000000 4.000000 0.067046 0.067046 0.000000 4.000000 0.000000 0.000000 0.072230 1.000000 0.067046 0.000000 0.072230 4.000000 0.067046 0.067046 0.072230 4.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 39 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 = 20736 max r-space proj IRMAX = 1385 max aug-charges IRDMAX= 4251 dimension x,y,z NGX = 24 NGY = 24 NGZ = 36 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 72 support grid NGXF= 48 NGYF= 48 NGZF= 72 ions per type = 4 8 NGX,Y,Z is equivalent to a cutoff of 8.03, 8.03, 8.65 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.05, 16.05, 17.29 a.u. SYSTEM = (SiO2)4 (P4_12_12) ~ (COD POSCAR = (SiO2)4 (P4_12_12) ~ (COD #9001578) (V 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. 8.11 8.11 11.29*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; 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 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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= -0.565E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 Ionic Valenz ZVAL = 4.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 virtual crystal weights VCA = 1.00 1.00 NELECT = 64.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.64E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 14.26 96.22 Fermi-wavevector in a.u.,A,eV,Ry = 1.179546 2.229018 18.930165 1.391328 Thomas-Fermi vector in A = 2.315854 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 : 171.10 direct lattice vectors reciprocal lattice vectors 4.971700000 0.000000000 0.000000000 0.201138444 0.000000000 0.000000000 0.000000000 4.971700000 0.000000000 0.000000000 0.201138444 0.000000000 0.000000000 0.000000000 6.922300000 0.000000000 0.000000000 0.144460656 length of vectors 4.971700000 4.971700000 6.922300000 0.201138444 0.201138444 0.144460656 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.056 0.06704615 0.00000000 0.00000000 0.222 0.06704615 0.06704615 0.00000000 0.222 0.00000000 0.00000000 0.07223033 0.056 0.06704615 0.00000000 0.07223033 0.222 0.06704615 0.06704615 0.07223033 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.056 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.00000000 0.50000000 0.056 0.33333333 0.00000000 0.50000000 0.222 0.33333333 0.33333333 0.50000000 0.222 position of ions in fractional coordinates (direct lattice) 0.30028000 0.30028000 0.00000000 0.80028000 0.19972000 0.75000000 0.19972000 0.80028000 0.25000000 0.69972000 0.69972000 0.50000000 0.23920000 0.10440000 0.17870000 0.73920000 0.39560000 0.57130000 0.26080000 0.60440000 0.07130000 0.76080000 0.89560000 0.67870000 0.89560000 0.76080000 0.32130000 0.39560000 0.73920000 0.42870000 0.60440000 0.26080000 0.92870000 0.10440000 0.23920000 0.82130000 position of ions in cartesian coordinates (Angst): 1.49290208 1.49290208 0.00000000 3.97875208 0.99294792 5.19172500 0.99294792 3.97875208 1.73057500 3.47879792 3.47879792 3.46115000 1.18923064 0.51904548 1.23701501 3.67508064 1.96680452 3.95470999 1.29661936 3.00489548 0.49355999 3.78246936 4.45265452 4.69816501 4.45265452 3.78246936 2.22413499 1.96680452 3.67508064 2.96759001 3.00489548 1.29661936 6.42874001 0.51904548 1.18923064 5.68528499 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3099 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 3102 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 3118 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 3102 k-point 5 : 0.3333 0.0000 0.5000 plane waves: 3112 k-point 6 : 0.3333 0.3333 0.5000 plane waves: 3108 maximum and minimum number of plane-waves per node : 3118 3099 maximum number of plane-waves: 3118 maximum index in each direction: IXMAX= 8 IYMAX= 8 IZMAX= 11 IXMIN= -8 IYMIN= -8 IZMIN= -11 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 36 to avoid them WARNING: aliasing errors must be expected set NGY to 36 to avoid them WARNING: aliasing errors must be expected set NGZ to 48 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 59445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1260. kBytes fftplans : 5804. kBytes grid : 10312. kBytes one-center: 36. kBytes wavefun : 12033. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 17 NGY = 17 NGZ = 23 (NGX = 48 NGY = 48 NGZ = 72) gives a total of 6647 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1298 Maximum index for augmentation-charges 3926 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.319 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) : 0.3907682E+03 (-0.2936291E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1484.92689788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.60678408 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.01540802 eigenvalues EBANDS = -132.70573364 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 390.76824923 eV energy without entropy = 390.75284121 energy(sigma->0) = 390.76311322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.4685799E+03 (-0.4573670E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1484.92689788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.60678408 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.00257696 eigenvalues EBANDS = -601.27280574 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -77.81165393 eV energy without entropy = -77.81423089 energy(sigma->0) = -77.81251292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2962867E+02 (-0.2953695E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1484.92689788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.60678408 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.03156533 eigenvalues EBANDS = -630.93045981 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -107.44031963 eV energy without entropy = -107.47188496 energy(sigma->0) = -107.45084141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.4441380E+00 (-0.4432011E+00) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1484.92689788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.60678408 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.03196321 eigenvalues EBANDS = -631.37499565 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -107.88445759 eV energy without entropy = -107.91642080 energy(sigma->0) = -107.89511199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.1078675E-01 (-0.1078354E-01) number of electron 64.0000027 magnetization augmentation part 5.9372252 magnetization Broyden mixing: rms(total) = 0.30013E+01 rms(broyden)= 0.30004E+01 rms(prec ) = 0.40084E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1484.92689788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.60678408 PAW double counting = 3124.89101358 -3068.90725161 entropy T*S EENTRO = 0.03197241 eigenvalues EBANDS = -631.38579160 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -107.89524434 eV energy without entropy = -107.92721675 energy(sigma->0) = -107.90590181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1291893E+02 (-0.5491397E+01) number of electron 64.0000021 magnetization augmentation part 4.8308891 magnetization Broyden mixing: rms(total) = 0.14026E+01 rms(broyden)= 0.14021E+01 rms(prec ) = 0.15135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 1.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1634.07758512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 198.36423343 PAW double counting = 5782.33421801 -5729.15827783 entropy T*S EENTRO = 0.02703852 eigenvalues EBANDS = -476.26086634 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.97631265 eV energy without entropy = -95.00335117 energy(sigma->0) = -94.98532549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.3341882E-01 (-0.1602666E+00) number of electron 64.0000020 magnetization augmentation part 4.7271633 magnetization Broyden mixing: rms(total) = 0.52447E+00 rms(broyden)= 0.52441E+00 rms(prec ) = 0.60536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 1.3029 1.3029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1657.38580860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.86457071 PAW double counting = 8713.84358508 -8660.78924986 entropy T*S EENTRO = 0.02659117 eigenvalues EBANDS = -454.29750902 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.94289384 eV energy without entropy = -94.96948501 energy(sigma->0) = -94.95175756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1636709E-01 (-0.9229383E-02) number of electron 64.0000020 magnetization augmentation part 4.7531201 magnetization Broyden mixing: rms(total) = 0.18871E+00 rms(broyden)= 0.18871E+00 rms(prec ) = 0.23007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5781 1.0911 1.0911 2.5521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1665.24439587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 200.35811032 PAW double counting = 10372.35579678 -10319.35567115 entropy T*S EENTRO = 0.02710521 eigenvalues EBANDS = -446.86239872 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.92652675 eV energy without entropy = -94.95363196 energy(sigma->0) = -94.93556182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.9126001E-02 (-0.3893103E-02) number of electron 64.0000020 magnetization augmentation part 4.7454395 magnetization Broyden mixing: rms(total) = 0.37567E-01 rms(broyden)= 0.37564E-01 rms(prec ) = 0.40835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7846 1.0604 1.0604 2.5088 2.5088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1675.02679876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 201.01903945 PAW double counting = 11523.24149574 -11470.33561285 entropy T*S EENTRO = 0.02717463 eigenvalues EBANDS = -437.65587765 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.93565275 eV energy without entropy = -94.96282738 energy(sigma->0) = -94.94471096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.2194085E-02 (-0.3569959E-03) number of electron 64.0000020 magnetization augmentation part 4.7386570 magnetization Broyden mixing: rms(total) = 0.98344E-02 rms(broyden)= 0.98273E-02 rms(prec ) = 0.13655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7113 2.8541 2.4423 1.0048 1.1276 1.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1676.17227996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 201.08977897 PAW double counting = 11310.07751614 -11257.15897836 entropy T*S EENTRO = 0.02709043 eigenvalues EBANDS = -436.59590074 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.93784684 eV energy without entropy = -94.96493727 energy(sigma->0) = -94.94687698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.4768284E-04 (-0.9490926E-04) number of electron 64.0000020 magnetization augmentation part 4.7432901 magnetization Broyden mixing: rms(total) = 0.14306E-02 rms(broyden)= 0.14242E-02 rms(prec ) = 0.19893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5976 2.8061 2.4918 1.2516 1.0834 1.0834 0.8691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1675.83109395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 201.06582233 PAW double counting = 11291.74501715 -11238.81126466 entropy T*S EENTRO = 0.02713207 eigenvalues EBANDS = -436.92833878 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.93779915 eV energy without entropy = -94.96493122 energy(sigma->0) = -94.94684318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.8718236E-05 (-0.2418515E-05) number of electron 64.0000020 magnetization augmentation part 4.7432901 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 81.89104038 Ewald energy TEWEN = -2188.46466689 -Hartree energ DENC = -1675.88507812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 201.06820180 PAW double counting = 11288.88977230 -11235.95681606 entropy T*S EENTRO = 0.02713144 eigenvalues EBANDS = -436.87594593 atomic energy EATOM = 3870.36855320 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.93780787 eV energy without entropy = -94.96493932 energy(sigma->0) = -94.94685169 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.4173 2 -87.4173 3 -87.4173 4 -87.4173 5 -73.5191 6 -73.5191 7 -73.5191 8 -73.5191 9 -73.5191 10 -73.5191 11 -73.5191 12 -73.5191 E-fermi : 0.1193 XC(G=0): -8.4302 alpha+bet : -9.1082 k-point 1 : 0.0000 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line pseudopotential strength for first ion, spin component: 1 18.881 26.345 0.001 0.000 0.001 0.002 0.000 0.002 26.345 36.765 0.002 0.000 0.002 0.003 0.000 0.003 0.001 0.002 4.237 -0.000 0.000 7.900 -0.000 0.000 0.000 0.000 -0.000 4.238 0.000 -0.000 7.901 0.000 0.001 0.002 0.000 0.000 4.237 0.000 0.000 7.900 0.002 0.003 7.900 -0.000 0.000 14.739 -0.000 0.000 0.000 0.000 -0.000 7.901 0.000 -0.000 14.741 0.000 0.002 0.003 0.000 0.000 7.900 0.000 0.000 14.739 total augmentation occupancy for first ion, spin component: 1 14.554 -7.796 0.068 0.000 0.068 -0.025 0.000 -0.025 -7.796 4.297 -0.052 0.000 -0.052 0.017 0.000 0.017 0.068 -0.052 6.546 0.031 -0.007 -2.182 -0.009 0.002 0.000 0.000 0.031 6.736 -0.031 -0.009 -2.264 0.009 0.068 -0.052 -0.007 -0.031 6.546 0.002 0.009 -2.182 -0.025 0.017 -2.182 -0.009 0.002 0.747 0.003 -0.001 0.000 0.000 -0.009 -2.264 0.009 0.003 0.780 -0.003 -0.025 0.017 0.002 0.009 -2.182 -0.001 -0.003 0.747 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 81.89104 81.89104 81.89104 Ewald -731.76028 -731.76028 -724.94948 -0.00000 -0.00000 0.00000 Hartree 563.76981 563.76981 548.48424 -0.00000 -0.00000 -0.00000 E(xc) -301.15831 -301.15831 -301.04095 -0.00000 -0.00000 -0.00000 Local -781.34536 -781.34536 -768.35490 0.00000 0.00000 -0.00000 n-local -69.80066 -69.90846 -69.98909 0.00291 -0.00003 0.00000 augment 36.23338 36.23338 36.09676 0.00000 0.00000 0.00000 Kinetic 1204.30076 1207.46514 1201.64498 -0.10137 0.00006 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 3.6586621 3.6586621 3.7826108 -0.0000000 -0.0000000 0.0000000 in kB 34.2588388 34.2588388 35.4194650 -0.0000000 -0.0000000 0.0000000 external PRESSURE = 34.6457142 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 171.10 direct lattice vectors reciprocal lattice vectors 4.971700000 0.000000000 0.000000000 0.201138444 0.000000000 0.000000000 0.000000000 4.971700000 0.000000000 0.000000000 0.201138444 0.000000000 0.000000000 0.000000000 6.922300000 0.000000000 0.000000000 0.144460656 length of vectors 4.971700000 4.971700000 6.922300000 0.201138444 0.201138444 0.144460656 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.435E+01 -.435E+01 -.242E-05 0.396E+01 0.396E+01 -.142E-13 0.394E+00 0.394E+00 0.000E+00 0.334E-03 0.334E-03 0.127E-13 -.435E+01 0.435E+01 0.634E-12 0.396E+01 -.396E+01 0.711E-14 0.394E+00 -.394E+00 0.000E+00 0.334E-03 -.334E-03 -.242E-13 0.435E+01 -.435E+01 -.370E-12 -.396E+01 0.396E+01 -.711E-14 -.394E+00 0.394E+00 0.000E+00 -.334E-03 0.334E-03 0.914E-14 0.435E+01 0.435E+01 0.242E-05 -.396E+01 -.396E+01 0.249E-13 -.394E+00 -.394E+00 0.000E+00 -.334E-03 -.334E-03 -.670E-14 0.849E+01 -.450E+02 -.726E+02 -.108E+02 0.566E+02 0.885E+02 0.225E+01 -.114E+02 -.155E+02 -.485E-03 0.156E-02 0.465E-02 0.849E+01 0.450E+02 0.726E+02 -.108E+02 -.566E+02 -.885E+02 0.225E+01 0.114E+02 0.155E+02 -.485E-03 -.156E-02 -.465E-02 -.849E+01 -.450E+02 0.726E+02 0.108E+02 0.566E+02 -.885E+02 -.225E+01 -.114E+02 0.155E+02 0.485E-03 0.156E-02 -.465E-02 -.849E+01 0.450E+02 -.726E+02 0.108E+02 -.566E+02 0.885E+02 -.225E+01 0.114E+02 -.155E+02 0.485E-03 -.156E-02 0.465E-02 0.450E+02 -.849E+01 0.726E+02 -.566E+02 0.108E+02 -.885E+02 0.114E+02 -.225E+01 0.155E+02 -.156E-02 0.485E-03 -.465E-02 0.450E+02 0.849E+01 -.726E+02 -.566E+02 -.108E+02 0.885E+02 0.114E+02 0.225E+01 -.155E+02 -.156E-02 -.485E-03 0.465E-02 -.450E+02 -.849E+01 -.726E+02 0.566E+02 0.108E+02 0.885E+02 -.114E+02 -.225E+01 -.155E+02 0.156E-02 0.485E-03 0.465E-02 -.450E+02 0.849E+01 0.726E+02 0.566E+02 -.108E+02 -.885E+02 -.114E+02 0.225E+01 0.155E+02 0.156E-02 -.485E-03 -.465E-02 ----------------------------------------------------------------------------------------------- -.259E-05 0.259E-05 0.125E-11 0.284E-13 0.142E-13 -.142E-13 0.000E+00 0.000E+00 0.000E+00 0.291E-12 0.101E-12 -.192E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.49290 1.49290 0.00000 -0.004300 -0.004300 0.000000 3.97875 0.99295 5.19172 -0.004300 0.004300 0.000000 0.99295 3.97875 1.73057 0.004300 -0.004300 0.000000 3.47880 3.47880 3.46115 0.004300 0.004300 0.000000 1.18923 0.51905 1.23702 -0.049146 0.240076 0.391609 3.67508 1.96680 3.95471 -0.049146 -0.240076 -0.391609 1.29662 3.00490 0.49356 0.049146 0.240076 -0.391609 3.78247 4.45265 4.69817 0.049146 -0.240076 0.391609 4.45265 3.78247 2.22413 -0.240076 0.049146 -0.391609 1.96680 3.67508 2.96759 -0.240076 -0.049146 0.391609 3.00490 1.29662 6.42874 0.240076 0.049146 0.391609 0.51905 1.18923 5.68528 0.240076 -0.049146 -0.391609 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000003 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -94.9378078729 eV energy without entropy= -94.9649393177 energy(sigma->0) = -94.94685169 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.4591735E+00 (-0.3597419E+01) number of electron 64.0000220 magnetization augmentation part 4.8768072 magnetization free energy = -0.953969726396E+02 energy without entropy= -0.954286546977E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) : 0.5120348E+00 (-0.2048694E+00) number of electron 64.0000214 magnetization augmentation part 4.6978974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 1.2658 free energy = -0.948849378081E+02 energy without entropy= -0.949158724705E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.1810903E-01 (-0.2010074E-01) number of electron 64.0000212 magnetization augmentation part 4.6474447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 1.3071 0.5959 free energy = -0.948668287798E+02 energy without entropy= -0.948975423668E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.3829187E-02 (-0.9077903E-03) number of electron 64.0000213 magnetization augmentation part 4.6610823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 2.4711 1.0347 1.0347 free energy = -0.948629995929E+02 energy without entropy= -0.948937626525E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2266493E-02 (-0.3749712E-03) number of electron 64.0000213 magnetization augmentation part 4.6673933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 2.3492 1.0309 1.0309 0.4370 free energy = -0.948607330999E+02 energy without entropy= -0.948915008157E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) : 0.6338832E-04 (-0.3509439E-04) number of electron 64.0000213 magnetization augmentation part 4.6696294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.4074 1.5098 1.5098 0.9684 0.9684 free energy = -0.948606697115E+02 energy without entropy= -0.948914467897E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.2252466E-05 (-0.1477673E-05) number of electron 64.0000213 magnetization augmentation part 4.6696294 magnetization free energy = -0.948606719640E+02 energy without entropy= -0.948914485465E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -88.0071 2 -88.0071 3 -88.0071 4 -88.0071 5 -73.8268 6 -73.8268 7 -73.8268 8 -73.8268 9 -73.8268 10 -73.8268 11 -73.8268 12 -73.8268 E-fermi : 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 78.34280 78.34280 78.34280 Ewald -727.93151 -727.93151 -719.24364 0.00000 -0.00000 -0.00000 Hartree 563.36685 563.36685 546.44878 -0.00000 -0.00000 -0.00000 E(xc) -298.97042 -298.97042 -298.81324 -0.00000 0.00000 -0.00000 Local -782.53557 -782.53557 -768.86286 0.00000 0.00000 0.00000 n-local -73.07116 -73.20359 -73.26720 0.00032 -0.00001 -0.00000 augment 36.15775 36.15775 35.90347 0.00000 0.00000 0.00000 Kinetic 1195.36889 1198.19850 1190.53442 -0.11914 -0.00001 0.00002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.9237847 -7.9237847 -8.9574759 0.0000000 0.0000000 0.0000000 in kB -70.9815894 -70.9815894 -80.2414374 0.0000000 0.0000000 0.0000000 external PRESSURE = -74.0682054 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 178.85 direct lattice vectors reciprocal lattice vectors 5.044826900 0.000000000 0.000000000 0.198222857 0.000000000 0.000000000 -0.000000000 5.044826900 -0.000000000 -0.000000000 0.198222857 0.000000000 0.000000000 -0.000000000 7.027566946 -0.000000000 0.000000000 0.142296759 length of vectors 5.044826900 5.044826900 7.027566946 0.198222857 0.198222857 0.142296759 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.210E+01 -.210E+01 -.323E-05 0.191E+01 0.191E+01 0.000E+00 0.144E+00 0.144E+00 0.000E+00 0.138E-02 0.138E-02 -.603E-13 -.210E+01 0.210E+01 0.228E-13 0.191E+01 -.191E+01 -.711E-14 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-.157E-02 0.133E-01 -.450E+02 -.828E+01 -.704E+02 0.571E+02 0.106E+02 0.867E+02 -.121E+02 -.235E+01 -.165E+02 0.571E-02 0.157E-02 0.133E-01 -.450E+02 0.828E+01 0.704E+02 0.571E+02 -.106E+02 -.867E+02 -.121E+02 0.235E+01 0.165E+02 0.571E-02 -.157E-02 -.133E-01 ----------------------------------------------------------------------------------------------- 0.102E-04 -.102E-04 -.374E-11 0.355E-13 -.338E-13 0.426E-13 -.355E-14 -.400E-14 -.711E-14 0.267E-12 -.719E-13 0.110E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.51465 1.51465 0.00000 -0.053939 -0.053939 0.000000 4.03706 1.00776 5.27068 -0.053939 0.053939 0.000000 1.00776 4.03706 1.75689 0.053939 -0.053939 0.000000 3.53018 3.53018 3.51378 0.053939 0.053939 0.000000 1.20432 0.53843 1.27501 0.042065 -0.012595 -0.205841 3.72673 1.98398 3.99567 0.042065 0.012595 0.205841 1.31810 3.06085 0.48189 -0.042065 -0.012595 0.205841 3.84051 4.50639 4.78879 -0.042065 0.012595 -0.205841 4.50639 3.84051 2.23878 0.012595 -0.042065 0.205841 1.98398 3.72673 3.03190 0.012595 0.042065 -0.205841 3.06085 1.31810 6.54568 -0.012595 -0.042065 -0.205841 0.53843 1.20432 5.75256 -0.012595 0.042065 0.205841 ----------------------------------------------------------------------------------- total drift: 0.000010 -0.000010 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -94.8606719640 eV energy without entropy= -94.8914485465 energy(sigma->0) = -94.87093082 d Force = 0.2506255E-01[-0.335E-01, 0.836E-01] d Energy =-0.7713591E-01 0.102E+00 d Force = 0.1898668E+02[ 0.189E+02, 0.191E+02] d Ewald =-0.1336329E+02 0.323E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.077136 1 .order 0.077389 -0.247520 0.402298 (g-gl).g = 0.248E+00 g.g = 0.248E+00 gl.gl = 0.000E+00 g(Force) = 0.824E-01 g(Stress)= 0.165E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.38091 (harmonic = 0.38091) maximal distance =0.00719619 next E = -94.984949 (d E = -0.04714) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.3312692E+00 (-0.1384694E+01) number of electron 64.0000065 magnetization augmentation part 4.5919631 magnetization free energy = -0.951919389491E+02 energy without entropy= -0.952193827306E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) : 0.1985958E+00 (-0.8234793E-01) number of electron 64.0000066 magnetization augmentation part 4.7017304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2390 1.2390 free energy = -0.949933431804E+02 energy without entropy= -0.950219059431E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) : 0.7191265E-02 (-0.7530403E-02) number of electron 64.0000067 magnetization augmentation part 4.7298963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0485 1.3041 0.7929 free energy = -0.949861519153E+02 energy without entropy= -0.950149824099E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.1616583E-02 (-0.5088555E-03) number of electron 64.0000067 magnetization augmentation part 4.7195278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 2.2865 1.0176 1.0176 free energy = -0.949845353325E+02 energy without entropy= -0.950133236359E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.5772484E-03 (-0.9623234E-04) number of electron 64.0000067 magnetization augmentation part 4.7175214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 1.9299 0.9757 0.9757 1.4731 free energy = -0.949839580842E+02 energy without entropy= -0.950127702608E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.7907385E-05 (-0.2491137E-04) number of electron 64.0000067 magnetization augmentation part 4.7155014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6445 2.5652 2.5652 1.1687 0.9616 0.9616 free energy = -0.949839659915E+02 energy without entropy= -0.950127597187E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) :-0.3682040E-05 (-0.1956575E-05) number of electron 64.0000067 magnetization augmentation part 4.7155014 magnetization free energy = -0.949839696736E+02 energy without entropy= -0.950127644858E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.6434 2 -87.6434 3 -87.6434 4 -87.6434 5 -73.6369 6 -73.6369 7 -73.6369 8 -73.6369 9 -73.6369 10 -73.6369 11 -73.6369 12 -73.6369 E-fermi : -0.0022 XC(G=0): -8.3723 alpha+bet : -8.9551 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.4023 2.00000 2 -18.5091 2.00000 3 -18.5091 2.00000 4 -17.3549 2.00000 5 -17.3127 2.00000 6 -17.3088 2.00000 7 -17.2973 2.00000 8 -17.2973 2.00000 9 -9.4747 2.00000 10 -7.3682 2.00000 11 -7.3682 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----------------------------------------------------------------------------------------------- 0.418E-05 -.418E-05 0.108E-11 0.000E+00 -.302E-13 -.284E-13 0.178E-14 -.888E-15 -.355E-14 0.341E-12 -.848E-12 0.634E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.50095 1.50095 0.00000 -0.029900 -0.029900 0.000000 4.00032 0.99843 5.22093 -0.029900 0.029900 0.000000 0.99843 4.00032 1.74031 0.029900 -0.029900 0.000000 3.49780 3.49780 3.48062 0.029900 0.029900 0.000000 1.19480 0.52628 1.25118 -0.013926 0.145647 0.160064 3.69417 1.97309 3.96975 -0.013926 -0.145647 -0.160064 1.30458 3.02566 0.48913 0.013926 0.145647 -0.160064 3.80395 4.47247 4.73180 0.013926 -0.145647 0.160064 4.47247 3.80395 2.22944 -0.145647 0.013926 -0.160064 1.97309 3.69417 2.99149 -0.145647 -0.013926 0.160064 3.02566 1.30458 6.47211 0.145647 0.013926 0.160064 0.52628 1.19480 5.71006 0.145647 -0.013926 -0.160064 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000004 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -94.9839858770 eV energy without entropy= -95.0127409812 energy(sigma->0) = -94.99357091 d Force =-0.4109272E-03[-0.419E-03,-0.403E-03] d Energy = 0.1620339E-04-0.427E-03 d Force =-0.2065019E+00[-0.207E+00,-0.206E+00] d Ewald = 0.1493880E+00-0.356E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2372913E-01 (-0.5873280E+00) number of electron 64.0000059 magnetization augmentation part 4.6904807 magnetization free energy = -0.950077169393E+02 energy without entropy= -0.950368889981E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.1194315E-02 (-0.1480555E-01) number of electron 64.0000059 magnetization augmentation part 4.7116308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 1.0843 free energy = -0.950065226243E+02 energy without entropy= -0.950358652942E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.1473477E-02 (-0.3833321E-03) number of electron 64.0000059 magnetization augmentation part 4.7141990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 1.1106 1.6042 free energy = -0.950050491476E+02 energy without entropy= -0.950343582727E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.4244044E-03 (-0.1199452E-03) number of electron 64.0000059 magnetization augmentation part 4.7121447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 2.0532 0.9920 0.9920 free energy = -0.950046247432E+02 energy without entropy= -0.950338837632E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.4743404E-05 (-0.1909135E-04) number of electron 64.0000059 magnetization augmentation part 4.7127017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 1.9960 0.9425 0.9425 0.7697 free energy = -0.950046294866E+02 energy without entropy= -0.950338847516E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) : 0.7953477E-06 (-0.2972717E-06) number of electron 64.0000059 magnetization augmentation part 4.7127017 magnetization free energy = -0.950046286913E+02 energy without entropy= -0.950338855101E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.6035 2 -87.6035 3 -87.6035 4 -87.6035 5 -73.5988 6 -73.5988 7 -73.5988 8 -73.5988 9 -73.5988 10 -73.5988 11 -73.5988 12 -73.5988 E-fermi : 0.0286 XC(G=0): -8.4013 alpha+bet : -9.0009 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.3706 2.00000 2 -18.4747 2.00000 3 -18.4747 2.00000 4 -17.3195 2.00000 5 -17.2762 2.00000 6 -17.2748 2.00000 7 -17.2624 2.00000 8 -17.2624 2.00000 9 -9.4172 2.00000 10 -7.3146 2.00000 11 -7.3146 2.00000 12 -5.7138 2.00000 13 -5.6047 2.00000 14 -5.6047 2.00000 15 -5.1280 2.00000 16 -4.9544 2.00000 17 -2.8754 2.00000 18 -2.8630 2.00000 19 -2.8630 2.00000 20 -2.2930 2.00000 21 -2.2083 2.00000 22 -1.9281 2.00000 23 -1.7280 2.00000 24 -1.6744 2.00000 25 -1.6744 2.00000 26 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0.00000 37 9.4519 0.00000 38 9.7096 0.00000 39 10.0152 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -18.9285 2.00000 2 -18.4555 2.00000 3 -18.4440 2.00000 4 -17.8980 2.00000 5 -17.3381 2.00000 6 -17.3223 2.00000 7 -17.3166 2.00000 8 -17.3083 2.00000 9 -8.3569 2.00000 10 -7.3819 2.00000 11 -7.2935 2.00000 12 -6.4420 2.00000 13 -5.2340 2.00000 14 -5.0988 2.00000 15 -5.0811 2.00000 16 -4.9379 2.00000 17 -3.0306 2.00000 18 -2.8837 2.00000 19 -2.7993 2.00000 20 -2.5338 2.00000 21 -2.3001 2.00000 22 -2.1440 2.00000 23 -2.0129 2.00000 24 -1.8999 2.00000 25 -1.7979 2.00000 26 -1.2945 2.00000 27 -1.2109 2.00000 28 -0.7387 2.00000 29 -0.6956 2.00000 30 -0.6320 2.00003 31 -0.4811 2.00186 32 -0.3373 2.02663 33 7.6589 0.00000 34 8.9409 0.00000 35 8.9769 0.00000 36 9.1250 0.00000 37 9.7424 0.00000 38 9.8855 0.00000 39 10.0339 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.1255 2.00000 2 -19.1255 2.00000 3 -17.7002 2.00000 4 -17.7002 2.00000 5 -17.2712 2.00000 6 -17.2712 2.00000 7 -17.2663 2.00000 8 -17.2663 2.00000 9 -8.7587 2.00000 10 -8.7587 2.00000 11 -6.0977 2.00000 12 -6.0977 2.00000 13 -5.4301 2.00000 14 -5.4301 2.00000 15 -5.2837 2.00000 16 -5.2837 2.00000 17 -2.7748 2.00000 18 -2.7748 2.00000 19 -2.4455 2.00000 20 -2.4455 2.00000 21 -1.9884 2.00000 22 -1.9884 2.00000 23 -1.8284 2.00000 24 -1.8284 2.00000 25 -1.8225 2.00000 26 -1.8225 2.00000 27 -0.7615 2.00000 28 -0.7615 2.00000 29 -0.4637 2.00274 30 -0.4637 2.00274 31 -0.3217 2.03273 32 -0.3217 2.03273 33 7.0096 0.00000 34 7.0096 0.00000 35 9.5027 0.00000 36 9.5027 0.00000 37 9.6950 0.00000 38 9.6950 0.00000 39 10.5148 0.00000 k-point 5 : 0.3333 0.0000 0.5000 band No. band energies occupation 1 -18.9829 2.00000 2 -18.9829 2.00000 3 -17.8746 2.00000 4 -17.8746 2.00000 5 -17.3102 2.00000 6 -17.3102 2.00000 7 -17.2672 2.00000 8 -17.2672 2.00000 9 -8.4893 2.00000 10 -8.4893 2.00000 11 -6.1374 2.00000 12 -6.1374 2.00000 13 -5.3701 2.00000 14 -5.3701 2.00000 15 -5.2783 2.00000 16 -5.2783 2.00000 17 -2.9844 2.00000 18 -2.9844 2.00000 19 -2.4933 2.00000 20 -2.4933 2.00000 21 -2.1184 2.00000 22 -2.1184 2.00000 23 -1.7707 2.00000 24 -1.7707 2.00000 25 -1.6464 2.00000 26 -1.6464 2.00000 27 -0.9222 2.00000 28 -0.9222 2.00000 29 -0.7774 2.00000 30 -0.7774 2.00000 31 -0.1486 2.01780 32 -0.1486 2.01780 33 7.6878 0.00000 34 7.6878 0.00000 35 9.3001 0.00000 36 9.3001 0.00000 37 9.7141 0.00000 38 9.7141 0.00000 39 10.0651 0.00000 k-point 6 : 0.3333 0.3333 0.5000 band No. band energies occupation 1 -18.7896 2.00000 2 -18.7896 2.00000 3 -18.0776 2.00000 4 -18.0776 2.00000 5 -17.3227 2.00000 6 -17.3227 2.00000 7 -17.3164 2.00000 8 -17.3164 2.00000 9 -8.0610 2.00000 10 -8.0610 2.00000 11 -6.6213 2.00000 12 -6.6213 2.00000 13 -5.1755 2.00000 14 -5.1755 2.00000 15 -5.0789 2.00000 16 -5.0789 2.00000 17 -3.0468 2.00000 18 -3.0468 2.00000 19 -2.5480 2.00000 20 -2.5480 2.00000 21 -2.3945 2.00000 22 -2.3945 2.00000 23 -1.7119 2.00000 24 -1.7119 2.00000 25 -1.3942 2.00000 26 -1.3942 2.00000 27 -1.2454 2.00000 28 -1.2454 2.00000 29 -0.7798 2.00000 30 -0.7798 2.00000 31 -0.2578 2.06108 32 -0.2578 2.06108 33 8.3558 0.00000 34 8.3558 0.00000 35 9.4678 0.00000 36 9.4678 0.00000 37 9.7448 0.00000 38 9.7449 0.00000 39 9.9747 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.895 26.365 0.001 0.000 0.001 0.002 0.000 0.002 26.365 36.793 0.001 0.000 0.001 0.002 0.000 0.002 0.001 0.001 4.237 -0.000 0.000 7.899 -0.000 0.000 0.000 0.000 -0.000 4.238 0.000 -0.000 7.901 0.000 0.001 0.001 0.000 0.000 4.237 0.000 0.000 7.899 0.002 0.002 7.899 -0.000 0.000 14.738 -0.000 0.000 0.000 0.000 -0.000 7.901 0.000 -0.000 14.740 0.000 0.002 0.002 0.000 0.000 7.899 0.000 0.000 14.738 total augmentation occupancy for first ion, spin component: 1 13.866 -7.382 0.074 0.000 0.074 -0.028 0.000 -0.028 -7.382 4.055 -0.057 0.000 -0.057 0.019 0.000 0.019 0.074 -0.057 6.258 -0.006 0.003 -2.072 0.005 -0.001 0.000 0.000 -0.006 6.512 0.006 0.004 -2.179 -0.004 0.074 -0.057 0.003 0.006 6.258 -0.001 -0.005 -2.072 -0.028 0.019 -2.072 0.004 -0.001 0.706 -0.002 0.000 0.000 0.000 0.005 -2.179 -0.005 -0.002 0.748 0.002 -0.028 0.019 -0.001 -0.004 -2.072 0.000 0.002 0.706 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 80.92629 80.92629 80.92629 Ewald -736.22275 -736.22275 -723.72294 0.00000 -0.00000 -0.00000 Hartree 560.51333 560.51333 543.94776 -0.00000 -0.00000 -0.00000 E(xc) -300.29009 -300.29009 -300.17913 0.00000 -0.00000 0.00000 Local -773.31570 -773.31570 -763.57877 0.00000 -0.00000 -0.00000 n-local -71.07723 -71.18334 -70.62932 0.00305 0.00001 -0.00000 augment 36.21106 36.21106 35.96326 -0.00000 0.00000 0.00000 Kinetic 1201.10494 1204.01167 1196.65496 -0.11347 -0.00007 0.00002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.7498358 -0.7498358 -0.6178831 0.0000000 0.0000000 0.0000000 in kB -6.9385663 -6.9385663 -5.7175489 0.0000000 0.0000000 0.0000000 external PRESSURE = -6.5315605 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 173.14 direct lattice vectors reciprocal lattice vectors 4.992819571 -0.000000000 0.000000000 0.200287630 -0.000000000 0.000000000 0.000000000 4.992819571 -0.000000000 -0.000000000 0.200287630 0.000000000 -0.000000000 -0.000000000 6.945688033 -0.000000000 0.000000000 0.143974218 length of vectors 4.992819571 4.992819571 6.945688033 0.200287630 0.200287630 0.143974218 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.328E+01 -.328E+01 -.197E-05 0.291E+01 0.291E+01 0.000E+00 0.451E+00 0.451E+00 0.000E+00 -.342E-03 -.342E-03 -.146E-12 -.328E+01 0.328E+01 0.103E-12 0.291E+01 -.291E+01 -.711E-14 0.451E+00 -.451E+00 0.000E+00 -.342E-03 0.342E-03 0.991E-13 0.328E+01 -.328E+01 -.258E-12 -.291E+01 0.291E+01 0.231E-13 -.451E+00 0.451E+00 0.000E+00 0.342E-03 -.342E-03 -.178E-12 0.328E+01 0.328E+01 0.197E-05 -.291E+01 -.291E+01 -.178E-13 -.451E+00 -.451E+00 0.000E+00 0.342E-03 0.342E-03 0.167E-12 0.866E+01 -.453E+02 -.727E+02 -.110E+02 0.571E+02 0.893E+02 0.235E+01 -.117E+02 -.164E+02 -.275E-03 0.470E-02 0.392E-02 0.866E+01 0.453E+02 0.727E+02 -.110E+02 -.571E+02 -.893E+02 0.235E+01 0.117E+02 0.164E+02 -.275E-03 -.470E-02 -.392E-02 -.866E+01 -.453E+02 0.727E+02 0.110E+02 0.571E+02 -.893E+02 -.235E+01 -.117E+02 0.164E+02 0.275E-03 0.470E-02 -.392E-02 -.866E+01 0.453E+02 -.727E+02 0.110E+02 -.571E+02 0.893E+02 -.235E+01 0.117E+02 -.164E+02 0.275E-03 -.470E-02 0.392E-02 0.453E+02 -.866E+01 0.727E+02 -.571E+02 0.110E+02 -.893E+02 0.117E+02 -.235E+01 0.164E+02 -.470E-02 0.275E-03 -.392E-02 0.453E+02 0.866E+01 -.727E+02 -.571E+02 -.110E+02 0.893E+02 0.117E+02 0.235E+01 -.164E+02 -.470E-02 -.275E-03 0.392E-02 -.453E+02 -.866E+01 -.727E+02 0.571E+02 0.110E+02 0.893E+02 -.117E+02 -.235E+01 -.164E+02 0.470E-02 0.275E-03 0.392E-02 -.453E+02 0.866E+01 0.727E+02 0.571E+02 -.110E+02 -.893E+02 -.117E+02 0.235E+01 0.164E+02 0.470E-02 -.275E-03 -.392E-02 ----------------------------------------------------------------------------------------------- 0.487E-05 -.487E-05 0.738E-11 -.142E-13 -.195E-13 -.142E-13 0.000E+00 0.178E-14 -.355E-14 -.195E-12 0.157E-12 -.261E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.49789 1.49789 0.00000 0.087507 0.087507 -0.000000 3.99430 0.99852 5.20927 0.087507 -0.087507 -0.000000 0.99852 3.99430 1.73642 -0.087507 0.087507 -0.000000 3.49493 3.49493 3.47284 -0.087507 -0.087507 -0.000000 1.19259 0.53277 1.25671 -0.030622 0.064238 0.179066 3.68900 1.96364 3.95255 -0.030622 -0.064238 -0.179066 1.30382 3.02918 0.47971 0.030622 0.064238 -0.179066 3.80023 4.46005 4.72956 0.030622 -0.064238 0.179066 4.46005 3.80023 2.21613 -0.064238 0.030622 -0.179066 1.96364 3.68900 2.99314 -0.064238 -0.030622 0.179066 3.02918 1.30382 6.46598 0.064238 0.030622 0.179066 0.53277 1.19259 5.68897 0.064238 -0.030622 -0.179066 ----------------------------------------------------------------------------------- total drift: 0.000005 -0.000005 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.0046286913 eV energy without entropy= -95.0338855101 energy(sigma->0) = -95.01438096 d Force = 0.1711932E-01[ 0.149E-01, 0.193E-01] d Energy = 0.2064281E-01-0.352E-02 d Force = 0.9182770E+01[ 0.924E+01, 0.913E+01] d Ewald = 0.1254963E+02-0.337E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020643 1 .order -0.020672 -0.023265 -0.018078 (g-gl).g = 0.240E-01 g.g = 0.264E-01 gl.gl = 0.248E+00 g(Force) = 0.185E-01 g(Stress)= 0.789E-02 ortho = 0.239E-02 gamma = 0.09695 trial = 0.87398 opt step = 3.49591 (harmonic = 3.92005) maximal distance =0.03339807 next E = -95.036161 (d E = -0.05218) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.5487204E-01 (-0.5269879E+01) number of electron 64.0000065 magnetization augmentation part 4.6308684 magnetization free energy = -0.950595015219E+02 energy without entropy= -0.950893082708E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6400238E-02 (-0.1539978E+00) number of electron 64.0000066 magnetization augmentation part 4.7029606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 1.0300 free energy = -0.950531012837E+02 energy without entropy= -0.950833499583E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.1353103E-01 (-0.3290499E-02) number of electron 64.0000066 magnetization augmentation part 4.7036274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 1.0494 1.6968 free energy = -0.950395702537E+02 energy without entropy= -0.950697926617E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.4615943E-02 (-0.1436822E-02) number of electron 64.0000066 magnetization augmentation part 4.6970457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 2.0206 0.9132 0.9132 free energy = -0.950349543107E+02 energy without entropy= -0.950651189901E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.1701938E-03 (-0.2321914E-03) number of electron 64.0000066 magnetization augmentation part 4.6987818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 1.9546 0.9619 0.8662 0.8662 free energy = -0.950351245045E+02 energy without entropy= -0.950652919218E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1691447E-04 (-0.3873311E-05) number of electron 64.0000066 magnetization augmentation part 4.6991345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 2.6526 2.1259 1.0328 1.0328 0.9042 free energy = -0.950351075900E+02 energy without entropy= -0.950652770230E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) : 0.3176292E-06 (-0.8497446E-05) number of electron 64.0000066 magnetization augmentation part 4.6991345 magnetization free energy = -0.950351072724E+02 energy without entropy= -0.950652787285E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.5099 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------------------------------------------------------------------------------------- Total -0.9350752 -0.9350752 0.5558067 0.0000000 0.0000000 -0.0000000 in kB -8.7735746 -8.7735746 5.2149941 0.0000000 0.0000000 -0.0000000 external PRESSURE = -4.1107183 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 170.76 direct lattice vectors reciprocal lattice vectors 4.975032168 -0.000000000 0.000000000 0.201003725 -0.000000000 -0.000000000 0.000000000 4.975032168 -0.000000000 -0.000000000 0.201003725 0.000000000 -0.000000000 -0.000000000 6.899041437 -0.000000000 0.000000000 0.144947673 length of vectors 4.975032168 4.975032168 6.899041437 0.201003725 0.201003725 0.144947673 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.3047858E-01-0.590E-02 d Force = 0.2809244E+02[ 0.286E+02, 0.276E+02] d Ewald = 0.3838416E+02-0.103E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.7576379E-02 (-0.6132657E-01) number of electron 64.0000086 magnetization augmentation part 4.6901807 magnetization free energy = -0.950426839686E+02 energy without entropy= -0.950728966570E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.3129897E-03 (-0.1603898E-02) number of electron 64.0000086 magnetization augmentation part 4.6973529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 1.0888 free energy = -0.950423709789E+02 energy without entropy= -0.950726196115E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1802239E-03 (-0.5011528E-04) number of electron 64.0000086 magnetization augmentation part 4.6986023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 1.1503 1.5191 free energy = -0.950421907551E+02 energy without entropy= -0.950724377903E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.4366445E-04 (-0.1383295E-04) number of electron 64.0000086 magnetization augmentation part 4.6978185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.0903 1.0244 1.0244 free energy = -0.950421470906E+02 energy without entropy= -0.950723865885E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4562598E-06 (-0.1910792E-05) number of electron 64.0000086 magnetization augmentation part 4.6978185 magnetization free energy = -0.950421475469E+02 energy without 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----------------------------------------------------------------------------------- 1.48875 1.48875 0.00000 0.392580 0.392580 0.000000 3.97485 0.99735 5.17158 0.392580 -0.392580 0.000000 0.99735 3.97485 1.72386 -0.392580 0.392580 0.000000 3.48345 3.48345 3.44772 -0.392580 -0.392580 0.000000 1.18486 0.55343 1.27560 -0.064664 -0.125931 0.176113 3.67097 1.93267 3.89598 -0.064664 0.125931 -0.176113 1.30124 3.03953 0.44826 0.064664 -0.125931 -0.176113 3.78734 4.41877 4.72332 0.064664 0.125931 0.176113 4.41877 3.78734 2.17212 0.125931 0.064664 -0.176113 1.93267 3.67097 2.99946 0.125931 -0.064664 0.176113 3.03953 1.30124 6.44718 -0.125931 0.064664 0.176113 0.55343 1.18486 5.61984 -0.125931 -0.064664 -0.176113 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.0421475469 eV energy without entropy= -95.0723867723 energy(sigma->0) = -95.05222729 d Force = 0.6322738E-02[ 0.575E-02, 0.690E-02] d Energy = 0.7040274E-02-0.718E-03 d Force = 0.3112736E+01[ 0.311E+01, 0.311E+01] d Ewald = 0.4352258E+01-0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007040 1 .order -0.007093 -0.007677 -0.006508 (g-gl).g = 0.114E+00 g.g = 0.117E+00 gl.gl = 0.264E-01 g(Force) = 0.109E+00 g(Stress)= 0.827E-02 ortho = 0.296E-02 gamma = 4.33659 trial = 0.05899 opt step = 0.23594 (harmonic = 0.38716) maximal distance =0.01243542 next E = -95.060303 (d E = -0.02520) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1966813E-01 (-0.5535300E+00) number of electron 64.0000158 magnetization augmentation part 4.6709600 magnetization free energy = -0.950618152228E+02 energy without entropy= -0.950921389159E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.2626552E-02 (-0.1518618E-01) number of electron 64.0000159 magnetization augmentation part 4.6934486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 1.0822 free energy = -0.950591886712E+02 energy without entropy= -0.950896067236E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1590231E-02 (-0.4257201E-03) number of electron 64.0000159 magnetization augmentation part 4.6963033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 1.1118 1.5912 free energy = -0.950575984400E+02 energy without entropy= -0.950880137726E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.4217884E-03 (-0.1326350E-03) number of electron 64.0000159 magnetization augmentation part 4.6940214 magnetization eigenvalues of (default mixing * dielectric matrix) 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-0.00000 E(xc) -300.11910 -300.11910 -300.02383 0.00000 0.00000 0.00000 Local -740.54523 -740.54523 -733.75264 0.00000 0.00000 0.00000 n-local -70.63878 -70.69219 -68.86479 0.00657 0.00000 -0.00000 augment 36.11655 36.11655 35.58640 -0.00000 0.00000 0.00000 Kinetic 1201.82888 1204.16462 1193.38711 -0.13713 -0.00007 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.2367469 -0.2367469 -0.5402913 0.0000000 -0.0000000 0.0000000 in kB -2.2361496 -2.2361496 -5.1032223 0.0000000 -0.0000000 0.0000000 external PRESSURE = -3.1918405 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 169.63 direct lattice vectors reciprocal lattice vectors 4.963710976 -0.000000000 0.000000000 0.201462173 -0.000000000 -0.000000000 0.000000000 4.963710976 -0.000000000 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0.922E+01 0.475E+02 0.750E+02 -.118E+02 -.599E+02 -.932E+02 0.252E+01 0.124E+02 0.182E+02 -.176E-02 0.111E-02 -.880E-02 -.922E+01 -.475E+02 0.750E+02 0.118E+02 0.599E+02 -.932E+02 -.252E+01 -.124E+02 0.182E+02 0.176E-02 -.111E-02 -.880E-02 -.922E+01 0.475E+02 -.750E+02 0.118E+02 -.599E+02 0.932E+02 -.252E+01 0.124E+02 -.182E+02 0.176E-02 0.111E-02 0.880E-02 0.475E+02 -.922E+01 0.750E+02 -.599E+02 0.118E+02 -.932E+02 0.124E+02 -.252E+01 0.182E+02 0.111E-02 0.176E-02 -.880E-02 0.475E+02 0.922E+01 -.750E+02 -.599E+02 -.118E+02 0.932E+02 0.124E+02 0.252E+01 -.182E+02 0.111E-02 -.176E-02 0.880E-02 -.475E+02 -.922E+01 -.750E+02 0.599E+02 0.118E+02 0.932E+02 -.124E+02 -.252E+01 -.182E+02 -.111E-02 0.176E-02 0.880E-02 -.475E+02 0.922E+01 0.750E+02 0.599E+02 -.118E+02 -.932E+02 -.124E+02 0.252E+01 0.182E+02 -.111E-02 -.176E-02 -.880E-02 ----------------------------------------------------------------------------------------------- -.256E-05 0.256E-05 -.172E-10 0.000E+00 -.355E-13 0.000E+00 0.178E-14 0.222E-14 0.000E+00 0.264E-12 -.330E-12 0.575E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.48882 1.48882 0.00000 0.268604 0.268604 -0.000000 3.97067 0.99304 5.16348 0.268604 -0.268604 -0.000000 0.99304 3.97067 1.72116 -0.268604 0.268604 -0.000000 3.47490 3.47490 3.44232 -0.268604 -0.268604 -0.000000 1.18149 0.55723 1.28291 -0.029369 0.034672 0.022383 3.66335 1.92462 3.88057 -0.029369 -0.034672 -0.022383 1.30036 3.03909 0.43825 0.029369 0.034672 -0.022383 3.78222 4.40648 4.72523 0.029369 -0.034672 0.022383 4.40648 3.78222 2.15941 -0.034672 0.029369 -0.022383 1.92462 3.66335 3.00407 -0.034672 -0.029369 0.022383 3.03909 1.30036 6.44639 0.034672 0.029369 0.022383 0.55723 1.18149 5.60173 0.034672 -0.029369 -0.022383 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000003 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.0571835596 eV energy without entropy= -95.0875820235 energy(sigma->0) = -95.06731638 d Force = 0.1305792E-01[ 0.890E-02, 0.172E-01] d Energy = 0.1503601E-01-0.198E-02 d Force = 0.9342547E+01[ 0.935E+01, 0.933E+01] d Ewald = 0.1308453E+02-0.374E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2095497E-01 (-0.2209429E+01) number of electron 64.0000111 magnetization augmentation part 4.6399569 magnetization free energy = -0.950781388797E+02 energy without entropy= -0.951086000814E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.9689311E-02 (-0.6485773E-01) number of electron 64.0000113 magnetization augmentation part 4.6874684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 1.0601 free energy = -0.950684495685E+02 energy without entropy= -0.950990499232E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.6363544E-02 (-0.1621865E-02) number of electron 64.0000113 magnetization augmentation part 4.6907204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 1.0833 1.6521 free energy = -0.950620860248E+02 energy without entropy= -0.950926816125E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1846852E-02 (-0.6100948E-03) number of electron 64.0000113 magnetization augmentation part 4.6860994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.0232 0.9638 0.9638 free energy = -0.950602391730E+02 energy without entropy= -0.950908140864E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.5813819E-04 (-0.9036727E-04) number of electron 64.0000113 magnetization augmentation part 4.6872843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 1.9879 0.8637 0.8637 0.7718 free energy = -0.950602973111E+02 energy without entropy= -0.950908721408E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 6) --------------------------------------- eigenvalue-minimisations : 353 total energy-change (2. order) : 0.3821845E-05 (-0.1173615E-05) number of electron 64.0000113 magnetization augmentation part 4.6872843 magnetization free energy = -0.950602934893E+02 energy without entropy= -0.950908680236E+02 -------------------------------------------------------------------------------------------------------- average 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-18.2193 2.00000 3 -18.2132 2.00000 4 -17.6654 2.00000 5 -17.1058 2.00000 6 -17.0980 2.00000 7 -17.0842 2.00000 8 -17.0828 2.00000 9 -8.0235 2.00000 10 -7.0887 2.00000 11 -6.9507 2.00000 12 -6.1656 2.00000 13 -4.9378 2.00000 14 -4.8015 2.00000 15 -4.7357 2.00000 16 -4.5764 2.00000 17 -2.8610 2.00000 18 -2.6605 2.00000 19 -2.6327 2.00000 20 -2.2899 2.00000 21 -2.0855 2.00000 22 -1.9300 2.00000 23 -1.7537 2.00000 24 -1.6304 2.00000 25 -1.5553 2.00000 26 -1.0633 2.00000 27 -0.9937 2.00000 28 -0.5408 2.00000 29 -0.4806 2.00000 30 -0.4145 2.00003 31 -0.2712 2.00152 32 -0.0795 2.04308 33 7.8963 0.00000 34 9.1102 0.00000 35 9.2601 0.00000 36 9.2683 0.00000 37 9.8686 0.00000 38 10.0991 0.00000 39 10.1898 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -18.9025 2.00000 2 -18.9025 2.00000 3 -17.4626 2.00000 4 -17.4626 2.00000 5 -17.0544 2.00000 6 -17.0544 2.00000 7 -17.0256 2.00000 8 -17.0256 2.00000 9 -8.3839 2.00000 10 -8.3839 2.00000 11 -5.7768 2.00000 12 -5.7768 2.00000 13 -5.1939 2.00000 14 -5.1939 2.00000 15 -4.9656 2.00000 16 -4.9656 2.00000 17 -2.5778 2.00000 18 -2.5778 2.00000 19 -2.2394 2.00000 20 -2.2394 2.00000 21 -1.7105 2.00000 22 -1.7105 2.00000 23 -1.5431 2.00000 24 -1.5431 2.00000 25 -1.5331 2.00000 26 -1.5331 2.00000 27 -0.6900 2.00000 28 -0.6900 2.00000 29 -0.3468 2.00022 30 -0.3468 2.00022 31 -0.0794 2.04314 32 -0.0794 2.04314 33 7.2735 0.00000 34 7.2735 0.00000 35 9.7137 0.00000 36 9.7137 0.00000 37 9.8750 0.00000 38 9.8750 0.00000 39 11.0582 0.00000 k-point 5 : 0.3333 0.0000 0.5000 band No. band energies occupation 1 -18.7555 2.00000 2 -18.7555 2.00000 3 -17.6452 2.00000 4 -17.6452 2.00000 5 -17.0784 2.00000 6 -17.0784 2.00000 7 -17.0361 2.00000 8 -17.0361 2.00000 9 -8.1349 2.00000 10 -8.1349 2.00000 11 -5.8339 2.00000 12 -5.8339 2.00000 13 -5.0883 2.00000 14 -5.0883 2.00000 15 -4.9599 2.00000 16 -4.9599 2.00000 17 -2.7948 2.00000 18 -2.7948 2.00000 19 -2.2662 2.00000 20 -2.2662 2.00000 21 -1.8727 2.00000 22 -1.8727 2.00000 23 -1.5040 2.00000 24 -1.5040 2.00000 25 -1.3913 2.00000 26 -1.3913 2.00000 27 -0.7612 2.00000 28 -0.7612 2.00000 29 -0.5941 2.00000 30 -0.5941 2.00000 31 0.0509 2.04613 32 0.0509 2.04613 33 7.9316 0.00000 34 7.9316 0.00000 35 9.6324 0.00000 36 9.6324 0.00000 37 10.0372 0.00000 38 10.0381 0.00000 39 10.2283 0.00000 k-point 6 : 0.3333 0.3333 0.5000 band No. band energies occupation 1 -18.5591 2.00000 2 -18.5591 2.00000 3 -17.8446 2.00000 4 -17.8446 2.00000 5 -17.0958 2.00000 6 -17.0958 2.00000 7 -17.0861 2.00000 8 -17.0861 2.00000 9 -7.7284 2.00000 10 -7.7284 2.00000 11 -6.3313 2.00000 12 -6.3313 2.00000 13 -4.8438 2.00000 14 -4.8438 2.00000 15 -4.7592 2.00000 16 -4.7592 2.00000 17 -2.8552 2.00000 18 -2.8552 2.00000 19 -2.3426 2.00000 20 -2.3426 2.00000 21 -2.1575 2.00000 22 -2.1575 2.00000 23 -1.4825 2.00000 24 -1.4825 2.00000 25 -1.1654 2.00000 26 -1.1654 2.00000 27 -1.0239 2.00000 28 -1.0239 2.00000 29 -0.5570 2.00000 30 -0.5570 2.00000 31 -0.0239 2.06654 32 -0.0239 2.06654 33 8.5648 0.00000 34 8.5648 0.00000 35 9.7637 0.00000 36 9.7637 0.00000 37 9.9886 0.00000 38 9.9893 0.00000 39 10.1669 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.868 26.328 -0.001 0.000 -0.001 -0.001 0.000 -0.001 26.328 36.741 -0.001 0.000 -0.001 -0.002 0.000 -0.002 -0.001 -0.001 4.233 0.000 -0.000 7.892 0.000 -0.000 0.000 0.000 0.000 4.233 -0.000 0.000 7.892 -0.000 -0.001 -0.001 -0.000 -0.000 4.233 -0.000 -0.000 7.892 -0.001 -0.002 7.892 0.000 -0.000 14.724 0.000 -0.000 0.000 0.000 0.000 7.892 -0.000 0.000 14.725 -0.000 -0.001 -0.002 -0.000 -0.000 7.892 -0.000 -0.000 14.724 total augmentation occupancy for first ion, spin component: 1 13.666 -7.265 0.277 0.000 0.277 -0.110 0.000 -0.110 -7.265 3.995 -0.176 0.000 -0.176 0.066 0.000 0.066 0.277 -0.176 6.168 -0.024 -0.038 -2.035 0.011 0.015 0.000 0.000 -0.024 6.401 0.024 0.011 -2.135 -0.011 0.277 -0.176 -0.038 0.024 6.168 0.015 -0.011 -2.035 -0.110 0.066 -2.035 0.011 0.015 0.692 -0.004 -0.006 0.000 0.000 0.011 -2.135 -0.011 -0.004 0.732 0.004 -0.110 0.066 0.015 -0.011 -2.035 -0.006 0.004 0.692 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 83.43424 83.43424 83.43424 Ewald -762.93684 -762.93684 -752.41109 0.00000 0.00000 -0.00000 Hartree 541.59647 541.59647 517.71121 -0.00000 -0.00000 -0.00000 E(xc) -300.08985 -300.08985 -299.91696 -0.00000 -0.00000 -0.00000 Local -730.34942 -730.34942 -709.56958 -0.00000 -0.00000 -0.00000 n-local -69.91540 -69.93069 -69.20701 0.00852 0.00000 0.00000 augment 36.04721 36.04721 35.49202 0.00000 0.00000 0.00000 Kinetic 1202.07484 1204.10874 1192.30616 -0.14978 -0.00014 -0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.8705433 0.8705433 -2.1610058 0.0000000 -0.0000000 -0.0000000 in kB 8.3051724 8.3051724 -20.6164656 0.0000000 -0.0000000 -0.0000000 external PRESSURE = -1.3353736 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 167.94 direct lattice vectors reciprocal lattice vectors 4.946729188 -0.000000000 0.000000000 0.202153779 -0.000000000 -0.000000000 0.000000000 4.946729188 -0.000000000 0.000000000 0.202153779 0.000000000 -0.000000000 -0.000000000 6.863032174 -0.000000000 0.000000000 0.145708191 length of vectors 4.946729188 4.946729188 6.863032174 0.202153779 0.202153779 0.145708191 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.224E+01 0.224E+01 0.685E-06 -.184E+01 -.184E+01 0.000E+00 -.385E+00 -.385E+00 0.000E+00 0.543E-03 0.543E-03 -.146E-12 0.224E+01 -.224E+01 0.318E-12 -.184E+01 0.184E+01 0.000E+00 -.385E+00 0.385E+00 0.000E+00 0.543E-03 -.543E-03 0.212E-12 -.224E+01 0.224E+01 0.219E-12 0.184E+01 -.184E+01 0.266E-13 0.385E+00 -.385E+00 0.000E+00 -.543E-03 0.543E-03 -.331E-12 -.224E+01 -.224E+01 -.685E-06 0.184E+01 0.184E+01 0.107E-13 0.385E+00 0.385E+00 0.000E+00 -.543E-03 -.543E-03 0.843E-13 0.900E+01 -.499E+02 -.743E+02 -.115E+02 0.633E+02 0.926E+02 0.251E+01 -.131E+02 -.186E+02 -.337E-02 -.265E-02 0.167E-01 0.900E+01 0.499E+02 0.743E+02 -.115E+02 -.633E+02 -.926E+02 0.251E+01 0.131E+02 0.186E+02 -.337E-02 0.265E-02 -.167E-01 -.900E+01 -.499E+02 0.743E+02 0.115E+02 0.633E+02 -.926E+02 -.251E+01 -.131E+02 0.186E+02 0.337E-02 -.265E-02 -.167E-01 -.900E+01 0.499E+02 -.743E+02 0.115E+02 -.633E+02 0.926E+02 -.251E+01 0.131E+02 -.186E+02 0.337E-02 0.265E-02 0.167E-01 0.499E+02 -.900E+01 0.743E+02 -.633E+02 0.115E+02 -.926E+02 0.131E+02 -.251E+01 0.186E+02 0.265E-02 0.337E-02 -.167E-01 0.499E+02 0.900E+01 -.743E+02 -.633E+02 -.115E+02 0.926E+02 0.131E+02 0.251E+01 -.186E+02 0.265E-02 -.337E-02 0.167E-01 -.499E+02 -.900E+01 -.743E+02 0.633E+02 0.115E+02 0.926E+02 -.131E+02 -.251E+01 -.186E+02 -.265E-02 0.337E-02 0.167E-01 -.499E+02 0.900E+01 0.743E+02 0.633E+02 -.115E+02 -.926E+02 -.131E+02 0.251E+01 0.186E+02 -.265E-02 -.337E-02 -.167E-01 ----------------------------------------------------------------------------------------------- -.523E-05 0.523E-05 0.108E-10 -.355E-13 -.231E-13 -.142E-13 0.355E-14 0.444E-15 -.355E-14 -.437E-12 0.328E-13 -.149E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.48892 1.48892 0.00000 0.017524 0.017524 -0.000000 3.96229 0.98444 5.14727 0.017524 -0.017524 -0.000000 0.98444 3.96229 1.71576 -0.017524 0.017524 -0.000000 3.45781 3.45781 3.43152 -0.017524 -0.017524 -0.000000 1.17476 0.56480 1.29748 0.042051 0.346609 -0.278762 3.64813 1.90857 3.84980 0.042051 -0.346609 0.278762 1.29860 3.03816 0.41828 -0.042051 0.346609 0.278762 3.77197 4.38193 4.72900 -0.042051 -0.346609 -0.278762 4.38193 3.77197 2.13404 -0.346609 -0.042051 0.278762 1.90857 3.64813 3.01324 -0.346609 0.042051 -0.278762 3.03816 1.29860 6.44475 0.346609 -0.042051 -0.278762 0.56480 1.17476 5.56555 0.346609 0.042051 0.278762 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000005 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.0602934893 eV energy without entropy= -95.0908680236 energy(sigma->0) = -95.07048500 d Force = 0.1195005E-02[-0.154E-01, 0.178E-01] d Energy = 0.3109930E-02-0.191E-02 d Force = 0.1871250E+02[ 0.187E+02, 0.187E+02] d Ewald = 0.2629534E+02-0.758E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.6503584E-02 (-0.3691219E+00) number of electron 64.0000184 magnetization augmentation part 4.7099236 magnetization free energy = -0.950668008948E+02 energy without entropy= -0.950973719818E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.2027308E-02 (-0.9192281E-02) number of electron 64.0000183 magnetization augmentation part 4.6926894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 1.1225 free energy = -0.950647735870E+02 energy without entropy= -0.950952876125E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1095209E-02 (-0.3264607E-03) number of electron 64.0000183 magnetization augmentation part 4.6886998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 1.1831 1.4582 free energy = -0.950636783779E+02 energy without entropy= -0.950941857931E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.2452152E-03 (-0.7198901E-04) number of electron 64.0000183 magnetization augmentation part 4.6907885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 2.1698 1.0442 1.0442 free energy = -0.950634331626E+02 energy without entropy= -0.950939493227E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1144915E-04 (-0.1232663E-04) number of electron 64.0000183 magnetization augmentation part 4.6902699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1589 2.1362 1.0508 1.0508 0.3978 free energy = -0.950634217135E+02 energy without entropy= -0.950939375448E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 6) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) : 0.5740749E-06 (-0.4895183E-06) number of electron 64.0000183 magnetization augmentation part 4.6902699 magnetization free energy = -0.950634211394E+02 energy without entropy= -0.950939369566E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.4180 2 -87.4180 3 -87.4180 4 -87.4180 5 -73.3932 6 -73.3932 7 -73.3932 8 -73.3932 9 -73.3932 10 -73.3932 11 -73.3932 12 -73.3932 E-fermi : 0.2122 XC(G=0): 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-0.017 -2.033 -0.003 0.007 0.691 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 83.09391 83.09391 83.09391 Ewald -760.86831 -760.86831 -745.76843 -0.00000 -0.00000 -0.00000 Hartree 543.92871 543.92871 521.42780 -0.00000 -0.00000 -0.00000 E(xc) -300.09649 -300.09649 -299.95614 -0.00000 0.00000 -0.00000 Local -734.53838 -734.53838 -719.49378 -0.00000 0.00000 -0.00000 n-local -70.21871 -70.24915 -69.05788 0.00770 -0.00001 -0.00000 augment 36.07382 36.07382 35.52503 0.00000 -0.00000 0.00000 Kinetic 1201.99668 1204.15212 1192.77363 -0.14451 0.00006 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.4337297 0.4337297 -1.4558521 0.0000000 -0.0000000 0.0000000 in kB 4.1209970 4.1209970 -13.8324913 0.0000000 -0.0000000 0.0000000 external PRESSURE = -1.8634991 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 168.63 direct lattice vectors reciprocal lattice vectors 4.953665294 -0.000000000 0.000000000 0.201870724 -0.000000000 -0.000000000 0.000000000 4.953665294 -0.000000000 -0.000000000 0.201870724 0.000000000 -0.000000000 -0.000000000 6.871856830 -0.000000000 0.000000000 0.145521076 length of vectors 4.953665294 4.953665294 6.871856830 0.201870724 0.201870724 0.145521076 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.104E+01 0.104E+01 0.994E-06 -.851E+00 -.851E+00 -.426E-13 -.599E-01 -.599E-01 0.000E+00 -.433E-03 -.433E-03 0.142E-12 0.104E+01 -.104E+01 -.363E-12 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.6988617E-02 (-0.8692785E-01) number of electron 64.0000175 magnetization augmentation part 4.6793414 magnetization free energy = -0.950704103304E+02 energy without entropy= -0.951008765440E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.9003986E-03 (-0.2371993E-02) number of electron 64.0000176 magnetization augmentation part 4.6892803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1288 1.1288 free energy = -0.950695099319E+02 energy without entropy= -0.951000270504E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2574869E-03 (-0.7308440E-04) number of electron 64.0000176 magnetization augmentation part 4.6908079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 1.1212 1.6204 free energy = -0.950692524450E+02 energy without entropy= -0.950997843262E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6789654E-04 (-0.1777674E-04) number of 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------------------------------------------------------------------------------------- Total 0.5095894 0.5095894 -1.2936350 0.0000000 0.0000000 0.0000000 in kB 4.8525544 4.8525544 -12.3186127 0.0000000 0.0000000 0.0000000 external PRESSURE = -0.8711679 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 168.25 direct lattice vectors reciprocal lattice vectors 4.951611195 -0.000000000 0.000000000 0.201954467 -0.000000000 -0.000000000 0.000000000 4.951611195 -0.000000000 0.000000000 0.201954467 0.000000000 -0.000000000 -0.000000000 6.862264683 -0.000000000 0.000000000 0.145724487 length of vectors 4.951611195 4.951611195 6.862264683 0.201954467 0.201954467 0.145724487 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.5208145E+01-0.168E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005763 1 .order -0.005759 -0.005947 -0.005571 (g-gl).g = 0.582E-01 g.g = 0.436E-01 gl.gl = 0.117E+00 g(Force) = 0.336E-01 g(Stress)= 0.100E-01 ortho = 0.546E-05 gamma = 0.49635 trial = 0.13625 opt step = 0.54500 (harmonic = 2.15196) maximal distance =0.01299173 next E = -95.110386 (d E = -0.04697) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2594123E-01 (-0.7820153E+00) number of electron 64.0000083 magnetization augmentation part 4.6572025 magnetization free energy = -0.950951257768E+02 energy without entropy= -0.951255364282E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.7508610E-02 (-0.2237659E-01) number of electron 64.0000084 magnetization augmentation part 4.6876856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 1.1076 free energy = -0.950876171667E+02 energy without entropy= -0.951181636388E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.2272916E-02 (-0.6146458E-03) number of electron 64.0000084 magnetization augmentation part 4.6910757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 1.0945 1.6650 free energy = -0.950853442510E+02 energy without entropy= -0.951159249352E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6471622E-03 (-0.1728311E-03) number of electron 64.0000084 magnetization augmentation part 4.6882283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 2.1109 0.9889 0.9889 free energy = -0.950846970889E+02 energy without entropy= -0.951152935285E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.8387393E-05 (-0.2682511E-04) number of electron 64.0000084 magnetization augmentation part 4.6888746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 2.0382 0.9169 0.9169 0.8694 free energy = -0.950847054763E+02 energy without entropy= -0.951153085987E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 6) --------------------------------------- eigenvalue-minimisations : 346 total energy-change (2. order) : 0.6515675E-06 (-0.4181313E-06) number of electron 64.0000084 magnetization augmentation part 4.6888746 magnetization free energy = -0.950847048247E+02 energy without entropy= -0.951153082198E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of 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0.00000 ------------------------------------------------------------------------------------- Total 0.6733413 0.6733413 -0.8088764 0.0000000 -0.0000000 0.0000000 in kB 6.4549356 6.4549356 -7.7542336 0.0000000 -0.0000000 0.0000000 external PRESSURE = 1.7185459 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 167.13 direct lattice vectors reciprocal lattice vectors 4.945448900 -0.000000000 0.000000000 0.202206113 -0.000000000 -0.000000000 0.000000000 4.945448900 -0.000000000 0.000000000 0.202206113 0.000000000 -0.000000000 -0.000000000 6.833488241 -0.000000000 0.000000000 0.146338146 length of vectors 4.945448900 4.945448900 6.833488241 0.202206113 0.202206113 0.146338146 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.255E+01 0.130E+02 -.187E+02 0.115E-02 -.704E-02 0.496E-02 0.491E+02 -.939E+01 0.755E+02 -.623E+02 0.119E+02 -.941E+02 0.130E+02 -.255E+01 0.187E+02 -.704E-02 0.115E-02 -.496E-02 0.491E+02 0.939E+01 -.755E+02 -.623E+02 -.119E+02 0.941E+02 0.130E+02 0.255E+01 -.187E+02 -.704E-02 -.115E-02 0.496E-02 -.491E+02 -.939E+01 -.755E+02 0.623E+02 0.119E+02 0.941E+02 -.130E+02 -.255E+01 -.187E+02 0.704E-02 0.115E-02 0.496E-02 -.491E+02 0.939E+01 0.755E+02 0.623E+02 -.119E+02 -.941E+02 -.130E+02 0.255E+01 0.187E+02 0.704E-02 -.115E-02 -.496E-02 ----------------------------------------------------------------------------------------------- -.402E-05 0.402E-05 0.261E-11 -.711E-14 -.107E-13 0.142E-13 -.178E-14 -.178E-14 -.355E-14 0.322E-12 -.216E-12 0.201E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.49367 1.49367 0.00000 0.132056 0.132056 0.000000 3.96639 0.97906 5.12512 0.132056 -0.132056 0.000000 0.97906 3.96639 1.70837 -0.132056 0.132056 0.000000 3.45178 3.45178 3.41674 -0.132056 -0.132056 0.000000 1.17383 0.57375 1.29445 0.000280 0.201829 -0.143528 3.64656 1.89898 3.83067 0.000280 -0.201829 0.143528 1.29889 3.04647 0.41392 -0.000280 0.201829 0.143528 3.77162 4.37170 4.71119 -0.000280 -0.201829 -0.143528 4.37170 3.77162 2.12229 -0.201829 -0.000280 0.143528 1.89898 3.64656 3.00282 -0.201829 0.000280 -0.143528 3.04647 1.29889 6.41957 0.201829 -0.000280 -0.143528 0.57375 1.17383 5.53904 0.201829 0.000280 0.143528 ----------------------------------------------------------------------------------- total drift: -0.000004 0.000004 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.0847048247 eV energy without entropy= -95.1153082198 energy(sigma->0) = -95.09490596 d Force = 0.1264943E-01[ 0.127E-01, 0.126E-01] d Energy = 0.1552027E-01-0.287E-02 d Force = 0.1063497E+02[ 0.107E+02, 0.106E+02] d Ewald = 0.1571354E+02-0.508E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.6453616E-01 (-0.3125506E+01) number of electron 63.9999903 magnetization augmentation part 4.6224127 magnetization free energy = -0.951492416411E+02 energy without entropy= -0.951796781946E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.2920572E-01 (-0.9690009E-01) number of electron 63.9999901 magnetization augmentation part 4.6866844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0786 1.0786 free energy = -0.951200359260E+02 energy without entropy= -0.951506745415E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.9273201E-02 (-0.2368885E-02) number of electron 63.9999901 magnetization augmentation part 4.6903413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 1.0640 1.7138 free energy = -0.951107627251E+02 energy without entropy= -0.951414350550E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.2851429E-02 (-0.8075797E-03) number of electron 63.9999901 magnetization augmentation part 4.6848602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.0765 0.9534 0.9534 free energy = -0.951079112956E+02 energy without entropy= -0.951386043272E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.8031265E-04 (-0.1232089E-03) number of electron 63.9999901 magnetization augmentation part 4.6860825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 1.9890 0.9636 0.9465 0.9465 free energy = -0.951079916083E+02 energy without entropy= -0.951386911547E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 6) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) : 0.6832774E-05 (-0.2008444E-05) number of electron 63.9999901 magnetization augmentation part 4.6860825 magnetization free energy = -0.951079847755E+02 energy without entropy= -0.951386848117E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.2347 2 -87.2347 3 -87.2347 4 -87.2347 5 -73.2116 6 -73.2116 7 -73.2116 8 -73.2116 9 -73.2116 10 -73.2116 11 -73.2116 12 -73.2116 E-fermi : 0.3798 XC(G=0): 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-2.7592 2.00000 18 -2.5424 2.00000 19 -2.5377 2.00000 20 -2.1584 2.00000 21 -1.9541 2.00000 22 -1.8132 2.00000 23 -1.5931 2.00000 24 -1.4854 2.00000 25 -1.4026 2.00000 26 -0.9202 2.00000 27 -0.8538 2.00000 28 -0.4086 2.00000 29 -0.3450 2.00000 30 -0.2733 2.00004 31 -0.1413 2.00143 32 0.0602 2.04632 33 8.0952 0.00000 34 9.2319 0.00000 35 9.4002 0.00000 36 9.4435 0.00000 37 9.9962 0.00000 38 10.3129 0.00000 39 10.3955 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -18.7791 2.00000 2 -18.7791 2.00000 3 -17.3241 2.00000 4 -17.3241 2.00000 5 -16.9273 2.00000 6 -16.9273 2.00000 7 -16.8931 2.00000 8 -16.8931 2.00000 9 -8.2112 2.00000 10 -8.2112 2.00000 11 -5.6316 2.00000 12 -5.6316 2.00000 13 -5.0551 2.00000 14 -5.0551 2.00000 15 -4.8012 2.00000 16 -4.8012 2.00000 17 -2.4615 2.00000 18 -2.4615 2.00000 19 -2.1191 2.00000 20 -2.1191 2.00000 21 -1.5811 2.00000 22 -1.5811 2.00000 23 -1.3767 2.00000 24 -1.3767 2.00000 25 -1.3667 2.00000 26 -1.3667 2.00000 27 -0.5986 2.00000 28 -0.5986 2.00000 29 -0.2298 2.00014 30 -0.2298 2.00014 31 0.0529 2.04297 32 0.0529 2.04297 33 7.4732 0.00000 34 7.4732 0.00000 35 9.8099 0.00000 36 9.8099 0.00000 37 10.1292 0.00000 38 10.1292 0.00000 39 11.2679 0.00000 k-point 5 : 0.3333 0.0000 0.5000 band No. band energies occupation 1 -18.6298 2.00000 2 -18.6298 2.00000 3 -17.5131 2.00000 4 -17.5131 2.00000 5 -16.9456 2.00000 6 -16.9456 2.00000 7 -16.9055 2.00000 8 -16.9055 2.00000 9 -7.9655 2.00000 10 -7.9655 2.00000 11 -5.6838 2.00000 12 -5.6838 2.00000 13 -4.9401 2.00000 14 -4.9401 2.00000 15 -4.8006 2.00000 16 -4.8006 2.00000 17 -2.6828 2.00000 18 -2.6828 2.00000 19 -2.1437 2.00000 20 -2.1437 2.00000 21 -1.7401 2.00000 22 -1.7401 2.00000 23 -1.3711 2.00000 24 -1.3711 2.00000 25 -1.2195 2.00000 26 -1.2195 2.00000 27 -0.6500 2.00000 28 -0.6500 2.00000 29 -0.4628 2.00000 30 -0.4628 2.00000 31 0.1815 2.04842 32 0.1815 2.04842 33 8.1331 0.00000 34 8.1331 0.00000 35 9.8441 0.00000 36 9.8441 0.00000 37 10.2529 0.00000 38 10.2534 0.00000 39 10.3697 0.00000 k-point 6 : 0.3333 0.3333 0.5000 band No. band energies occupation 1 -18.4315 2.00000 2 -18.4315 2.00000 3 -17.7126 2.00000 4 -17.7126 2.00000 5 -16.9670 2.00000 6 -16.9670 2.00000 7 -16.9539 2.00000 8 -16.9539 2.00000 9 -7.5625 2.00000 10 -7.5625 2.00000 11 -6.1781 2.00000 12 -6.1781 2.00000 13 -4.6865 2.00000 14 -4.6865 2.00000 15 -4.6000 2.00000 16 -4.6000 2.00000 17 -2.7448 2.00000 18 -2.7448 2.00000 19 -2.2202 2.00000 20 -2.2202 2.00000 21 -2.0322 2.00000 22 -2.0322 2.00000 23 -1.3521 2.00000 24 -1.3521 2.00000 25 -1.0272 2.00000 26 -1.0272 2.00000 27 -0.8883 2.00000 28 -0.8883 2.00000 29 -0.4086 2.00000 30 -0.4086 2.00000 31 0.1167 2.06867 32 0.1167 2.06867 33 8.7477 0.00000 34 8.7477 0.00000 35 9.9457 0.00000 36 9.9458 0.00000 37 10.1840 0.00000 38 10.1852 0.00000 39 10.3253 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.851 26.304 -0.000 0.000 -0.000 -0.000 0.000 -0.000 26.304 36.708 -0.000 0.000 -0.000 -0.001 0.000 -0.001 -0.000 -0.000 4.231 0.000 0.000 7.887 0.000 0.000 0.000 0.000 0.000 4.231 -0.000 0.000 7.888 -0.000 -0.000 -0.000 0.000 -0.000 4.231 0.000 -0.000 7.887 -0.000 -0.001 7.887 0.000 0.000 14.715 0.000 0.000 0.000 0.000 0.000 7.888 -0.000 0.000 14.717 -0.000 -0.000 -0.001 0.000 -0.000 7.887 0.000 -0.000 14.715 total augmentation occupancy for first ion, spin component: 1 13.691 -7.280 0.185 0.000 0.185 -0.073 0.000 -0.073 -7.280 4.005 -0.123 0.000 -0.123 0.045 0.000 0.045 0.185 -0.123 6.157 -0.044 -0.031 -2.031 0.018 0.013 0.000 0.000 -0.044 6.432 0.044 0.018 -2.147 -0.018 0.185 -0.123 -0.031 0.044 6.157 0.013 -0.018 -2.031 -0.073 0.045 -2.031 0.018 0.013 0.691 -0.007 -0.005 0.000 0.000 0.018 -2.147 -0.018 -0.007 0.736 0.007 -0.073 0.045 0.013 -0.018 -2.031 -0.005 0.007 0.691 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 84.97345 84.97345 84.97345 Ewald -775.31540 -775.31540 -769.62235 -0.00000 -0.00000 -0.00000 Hartree 531.85283 531.85283 505.65404 -0.00000 -0.00000 -0.00000 E(xc) -300.12401 -300.12401 -299.99387 -0.00000 -0.00000 0.00000 Local -709.51970 -709.51970 -681.45192 0.00000 0.00000 -0.00000 n-local -69.46975 -69.47308 -68.56722 0.01113 0.00001 0.00001 augment 35.97426 35.97426 35.51279 -0.00000 -0.00000 -0.00000 Kinetic 1201.75639 1203.57287 1193.56115 -0.16817 -0.00005 -0.00004 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.0346536 1.0346536 0.0660682 0.0000000 -0.0000000 0.0000000 in kB 10.0529194 10.0529194 0.6419333 0.0000000 -0.0000000 0.0000000 external PRESSURE = 6.9159240 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 164.90 direct lattice vectors reciprocal lattice vectors 4.933124308 -0.000000000 -0.000000000 0.202711292 -0.000000000 -0.000000000 0.000000000 4.933124308 -0.000000000 0.000000000 0.202711292 0.000000000 -0.000000000 -0.000000000 6.775935358 0.000000000 0.000000000 0.147581101 length of vectors 4.933124308 4.933124308 6.775935358 0.202711292 0.202711292 0.147581101 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.146E+00 -.146E+00 -.234E-05 0.193E+00 0.193E+00 0.142E-13 0.921E-01 0.921E-01 0.000E+00 -.306E-03 -.306E-03 0.193E-12 -.146E+00 0.146E+00 -.917E-12 0.193E+00 -.193E+00 0.711E-14 0.921E-01 -.921E-01 0.000E+00 -.306E-03 0.306E-03 0.119E-12 0.146E+00 -.146E+00 0.187E-12 -.193E+00 0.193E+00 0.000E+00 -.921E-01 0.921E-01 0.000E+00 0.306E-03 -.306E-03 -.102E-12 0.146E+00 0.146E+00 0.234E-05 -.193E+00 -.193E+00 -.711E-14 -.921E-01 -.921E-01 0.000E+00 0.306E-03 0.306E-03 -.318E-12 0.983E+01 -.492E+02 -.769E+02 -.125E+02 0.626E+02 0.959E+02 0.260E+01 -.132E+02 -.192E+02 -.216E-02 0.123E-01 0.897E-02 0.983E+01 0.492E+02 0.769E+02 -.125E+02 -.626E+02 -.959E+02 0.260E+01 0.132E+02 0.192E+02 -.216E-02 -.123E-01 -.897E-02 -.983E+01 -.492E+02 0.769E+02 0.125E+02 0.626E+02 -.959E+02 -.260E+01 -.132E+02 0.192E+02 0.216E-02 0.123E-01 -.897E-02 -.983E+01 0.492E+02 -.769E+02 0.125E+02 -.626E+02 0.959E+02 -.260E+01 0.132E+02 -.192E+02 0.216E-02 -.123E-01 0.897E-02 0.492E+02 -.983E+01 0.769E+02 -.626E+02 0.125E+02 -.959E+02 0.132E+02 -.260E+01 0.192E+02 -.123E-01 0.216E-02 -.897E-02 0.492E+02 0.983E+01 -.769E+02 -.626E+02 -.125E+02 0.959E+02 0.132E+02 0.260E+01 -.192E+02 -.123E-01 -.216E-02 0.897E-02 -.492E+02 -.983E+01 -.769E+02 0.626E+02 0.125E+02 0.959E+02 -.132E+02 -.260E+01 -.192E+02 0.123E-01 0.216E-02 0.897E-02 -.492E+02 0.983E+01 0.769E+02 0.626E+02 -.125E+02 -.959E+02 -.132E+02 0.260E+01 0.192E+02 0.123E-01 -.216E-02 -.897E-02 ----------------------------------------------------------------------------------------------- 0.316E-05 -.316E-05 -.176E-11 0.426E-13 0.480E-13 -.711E-13 -.178E-14 -.222E-14 0.711E-14 0.140E-13 0.420E-12 -.219E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.50082 1.50082 0.00000 0.139019 0.139019 -0.000000 3.96738 0.96574 5.08195 0.139019 -0.139019 -0.000000 0.96574 3.96738 1.69398 -0.139019 0.139019 -0.000000 3.43231 3.43231 3.38797 -0.139019 -0.139019 -0.000000 1.16832 0.59176 1.29870 -0.021727 0.173374 -0.121125 3.63488 1.87481 3.78325 -0.021727 -0.173374 0.121125 1.29824 3.05832 0.39528 0.021727 0.173374 0.121125 3.76480 4.34137 4.68667 0.021727 -0.173374 -0.121125 4.34137 3.76480 2.08927 -0.173374 0.021727 0.121125 1.87481 3.63488 2.99269 -0.173374 -0.021727 -0.121125 3.05832 1.29824 6.38065 0.173374 0.021727 -0.121125 0.59176 1.16832 5.47723 0.173374 -0.021727 0.121125 ----------------------------------------------------------------------------------- total drift: 0.000003 -0.000003 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1079847755 eV energy without entropy= -95.1386848117 energy(sigma->0) = -95.11821812 d Force = 0.2514540E-01[ 0.248E-01, 0.255E-01] d Energy = 0.2327995E-01 0.187E-02 d Force = 0.2146513E+02[ 0.216E+02, 0.213E+02] d Ewald = 0.3182648E+02-0.104E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1719380E+00 (-0.1247189E+02) number of electron 63.9999930 magnetization augmentation part 4.5509232 magnetization free energy = -0.952799295770E+02 energy without entropy= -0.953104296003E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.9959814E-01 (-0.4556975E+00) number of electron 63.9999930 magnetization augmentation part 4.6914416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 1.0287 free energy = -0.951803314405E+02 energy without entropy= -0.952112217076E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.4010491E-01 (-0.9882692E-02) number of electron 63.9999930 magnetization augmentation part 4.6880445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 1.0203 1.7649 free energy = -0.951402265350E+02 energy without entropy= -0.951711033258E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1366019E-01 (-0.4337061E-02) number of electron 63.9999930 magnetization augmentation part 4.6757239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 2.0598 0.9612 0.8218 free energy = -0.951265663432E+02 energy without entropy= -0.951574247918E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.6002066E-03 (-0.6822452E-03) number of electron 63.9999930 magnetization augmentation part 4.6786256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 1.9772 0.9733 0.8852 0.8852 free energy = -0.951271665498E+02 energy without entropy= -0.951580230267E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 6) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.4602570E-04 (-0.1205566E-04) number of electron 63.9999930 magnetization augmentation part 4.6794146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 2.5115 2.1909 1.0407 1.0407 0.8954 free energy = -0.951271205241E+02 energy without entropy= -0.951579772354E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 7) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.1813621E-04 (-0.2401602E-04) number of electron 63.9999930 magnetization augmentation part 4.6795656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.5223 2.0056 1.0895 1.0895 0.8721 0.8721 free energy = -0.951271386603E+02 energy without entropy= 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 87.31224 87.31224 87.31224 Ewald -794.38844 -794.38844 -796.58380 -0.00000 -0.00000 0.00000 Hartree 516.46857 516.46857 487.64316 -0.00000 -0.00000 -0.00000 E(xc) -300.10398 -300.10398 -299.98083 -0.00000 0.00000 0.00000 Local -677.03902 -677.03902 -638.46324 0.00000 0.00000 0.00000 n-local -68.80181 -68.77870 -68.02070 0.01634 -0.00001 0.00000 augment 35.84472 35.84472 35.47184 -0.00000 0.00000 0.00000 Kinetic 1201.40094 1202.82879 1194.41909 -0.20227 0.00004 -0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.4187055 1.4187055 1.7977737 0.0000000 0.0000000 -0.0000000 in kB 14.1638500 14.1638500 17.9483317 0.0000000 0.0000000 -0.0000000 external PRESSURE = 15.4253439 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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6.30231 0.089109 0.070044 -0.076117 0.62758 1.15732 5.35414 0.089109 -0.070044 0.076117 ----------------------------------------------------------------------------------- total drift: 0.000010 -0.000010 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1271365315 eV energy without entropy= -95.1579935362 energy(sigma->0) = -95.13742220 d Force = 0.4870538E-01[ 0.477E-01, 0.497E-01] d Energy = 0.1915176E-01 0.296E-01 d Force = 0.4354598E+02[ 0.441E+02, 0.430E+02] d Ewald = 0.6510787E+02-0.216E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) : 0.1455395E-01 (-0.1785947E+01) number of electron 63.9999946 magnetization augmentation part 4.6741899 magnetization free energy = -0.951125847094E+02 energy without entropy= -0.951436086346E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.3548092E-01 (-0.3853522E-01) number of electron 63.9999946 magnetization augmentation part 4.6718514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 0.9744 free energy = -0.951480656290E+02 energy without entropy= -0.951790952368E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.3151385E-02 (-0.7625562E-03) number of electron 63.9999946 magnetization augmentation part 4.6639243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 0.9534 1.9280 free energy = -0.951449142441E+02 energy without entropy= -0.951759516605E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.9042033E-03 (-0.3732573E-03) number of electron 63.9999946 magnetization augmentation part 4.6614143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 2.4025 1.0448 1.0448 free energy = -0.951440100409E+02 energy without entropy= -0.951750507815E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 5) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.9183937E-04 (-0.7812491E-04) number of electron 63.9999946 magnetization augmentation part 4.6629938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.5040 0.8748 1.2521 1.2521 free energy = -0.951441018803E+02 energy without entropy= -0.951751418022E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 6) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) 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0.000E+00 -.355E-14 0.178E-14 0.355E-14 0.612E-14 0.580E-12 -.165E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53333 1.53333 0.00000 0.074043 0.074043 -0.000000 3.99305 0.92640 4.99085 0.074043 -0.074043 -0.000000 0.92640 3.99305 1.66362 -0.074043 0.074043 -0.000000 3.38612 3.38612 3.32723 -0.074043 -0.074043 -0.000000 1.15562 0.64620 1.31392 -0.033601 0.042499 -0.228746 3.61535 1.81352 3.67693 -0.033601 -0.042499 0.228746 1.30410 3.10593 0.34970 0.033601 0.042499 0.228746 3.76383 4.27325 4.64115 0.033601 -0.042499 -0.228746 4.27325 3.76383 2.01332 -0.042499 0.033601 0.228746 1.81352 3.61535 2.97753 -0.042499 -0.033601 -0.228746 3.10593 1.30410 6.30477 0.042499 0.033601 -0.228746 0.64620 1.15562 5.34055 0.042499 -0.033601 0.228746 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000004 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1441032067 eV energy without entropy= -95.1751436131 energy(sigma->0) = -95.15445001 d Force = 0.1712943E-01[ 0.336E-03, 0.339E-01] d Energy = 0.1696668E-01 0.163E-03 d Force = 0.1600791E+02[ 0.160E+02, 0.160E+02] d Ewald = 0.1321736E+02 0.279E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016967 1 .order -0.017351 -0.038458 0.003756 (g-gl).g = 0.365E-01 g.g = 0.525E-01 gl.gl = 0.436E-01 g(Force) = 0.233E-01 g(Stress)= 0.292E-01 ortho = 0.214E-02 gamma = 0.83708 trial = 0.70850 opt step = 0.64218 (harmonic = 0.64546) maximal distance =0.01557481 next E = -95.144279 (d E = -0.01714) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) : 0.1356938E-03 (-0.1543482E-01) number of electron 63.9999942 magnetization augmentation part 4.6637246 magnetization free energy = -0.951439661865E+02 energy without entropy= -0.951749942693E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2790103E-03 (-0.3037048E-03) number of electron 63.9999941 magnetization augmentation part 4.6643508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0329 1.0329 free energy = -0.951442451968E+02 energy without entropy= -0.951752723353E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) : 0.2199294E-04 (-0.5512894E-05) number of electron 63.9999941 magnetization augmentation part 4.6648420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 0.9683 2.0989 free energy = -0.951442232038E+02 energy without entropy= -0.951752495279E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) : 0.5610653E-05 (-0.2555149E-05) number of electron 63.9999941 magnetization augmentation part 4.6648420 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0.150261553 length of vectors 4.918422987 4.918422987 6.655062339 0.203317202 0.203317202 0.150261553 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.233E+01 -.233E+01 -.832E-06 0.215E+01 0.215E+01 -.142E-13 0.262E+00 0.262E+00 0.000E+00 -.789E-04 -.789E-04 -.131E-12 -.233E+01 0.233E+01 -.138E-11 0.215E+01 -.215E+01 -.391E-13 0.262E+00 -.262E+00 0.000E+00 -.789E-04 0.789E-04 0.986E-13 0.233E+01 -.233E+01 -.959E-13 -.215E+01 0.215E+01 0.284E-13 -.262E+00 0.262E+00 0.000E+00 0.789E-04 -.789E-04 -.587E-13 0.233E+01 0.233E+01 0.832E-06 -.215E+01 -.215E+01 -.711E-14 -.262E+00 -.262E+00 0.000E+00 0.789E-04 0.789E-04 0.479E-13 0.108E+02 -.485E+02 -.786E+02 -.136E+02 0.625E+02 0.984E+02 0.279E+01 -.139E+02 -.200E+02 0.360E-03 -.330E-03 -.548E-03 0.108E+02 0.485E+02 0.786E+02 -.136E+02 -.625E+02 -.984E+02 0.279E+01 0.139E+02 0.200E+02 0.360E-03 0.330E-03 0.548E-03 -.108E+02 -.485E+02 0.786E+02 0.136E+02 0.625E+02 -.984E+02 -.279E+01 -.139E+02 0.200E+02 -.360E-03 -.330E-03 0.548E-03 -.108E+02 0.485E+02 -.786E+02 0.136E+02 -.625E+02 0.984E+02 -.279E+01 0.139E+02 -.200E+02 -.360E-03 0.330E-03 -.548E-03 0.485E+02 -.108E+02 0.786E+02 -.625E+02 0.136E+02 -.984E+02 0.139E+02 -.279E+01 0.200E+02 0.330E-03 -.360E-03 0.548E-03 0.485E+02 0.108E+02 -.786E+02 -.625E+02 -.136E+02 0.984E+02 0.139E+02 0.279E+01 -.200E+02 0.330E-03 0.360E-03 -.548E-03 -.485E+02 -.108E+02 -.786E+02 0.625E+02 0.136E+02 0.984E+02 -.139E+02 -.279E+01 -.200E+02 -.330E-03 -.360E-03 -.548E-03 -.485E+02 0.108E+02 0.786E+02 0.625E+02 -.136E+02 -.984E+02 -.139E+02 0.279E+01 0.200E+02 -.330E-03 0.360E-03 0.548E-03 ----------------------------------------------------------------------------------------------- 0.467E-05 -.467E-05 0.510E-11 0.000E+00 0.178E-14 0.142E-13 0.178E-14 -.222E-14 -.355E-14 0.143E-12 -.170E-11 0.112E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.53161 1.53161 0.00000 0.087912 0.087912 -0.000000 3.99083 0.92760 4.99130 0.087912 -0.087912 -0.000000 0.92760 3.99083 1.66377 -0.087912 0.087912 -0.000000 3.38681 3.38681 3.32753 -0.087912 -0.087912 -0.000000 1.15578 0.64446 1.31324 -0.037921 0.049234 -0.213280 3.61499 1.81475 3.67806 -0.037921 -0.049234 0.213280 1.30343 3.10367 0.35053 0.037921 0.049234 0.213280 3.76264 4.27396 4.64077 0.037921 -0.049234 -0.213280 4.27396 3.76264 2.01429 -0.049234 0.037921 0.213280 1.81475 3.61499 2.97700 -0.049234 -0.037921 -0.213280 3.10367 1.30343 6.30454 0.049234 0.037921 -0.213280 0.64446 1.15578 5.34182 0.049234 -0.037921 0.213280 ----------------------------------------------------------------------------------- total drift: 0.000005 -0.000005 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1442175932 eV energy without entropy= -95.1752434727 energy(sigma->0) = -95.15455955 d Force =-0.2030631E-03[-0.380E-03,-0.263E-04] d Energy = 0.1143864E-03-0.317E-03 d Force =-0.1497635E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1237488E+01-0.260E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1480354E-01 (-0.5403847E+00) number of electron 63.9999900 magnetization augmentation part 4.6505987 magnetization free energy = -0.951590267478E+02 energy without entropy= -0.951900411825E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.9688733E-03 (-0.1291630E-01) number of electron 63.9999900 magnetization augmentation part 4.6700915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 0.9859 free energy = -0.951599956211E+02 energy without entropy= -0.951910029986E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1051548E-02 (-0.3169420E-03) number of electron 63.9999900 magnetization augmentation part 4.6718415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 1.0649 1.8345 free energy = -0.951589440730E+02 energy without entropy= -0.951899681076E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.3254657E-03 (-0.1168101E-03) number of electron 63.9999900 magnetization augmentation part 4.6699692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.2334 0.9666 0.9666 free energy = -0.951586186073E+02 energy without entropy= -0.951896609246E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 5) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.2919980E-04 (-0.2175933E-04) number of electron 63.9999900 magnetization augmentation part 4.6702833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 2.0935 1.0593 1.0593 0.8517 free energy = -0.951586478071E+02 energy without entropy= -0.951896920265E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 6) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) : 0.2163142E-06 (-0.5083592E-06) number of electron 63.9999900 magnetization augmentation part 4.6702833 magnetization free energy = -0.951586475907E+02 energy without entropy= -0.951896909534E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.0589 2 -87.0589 3 -87.0589 4 -87.0589 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21 -1.3332 2.00000 22 -1.3332 2.00000 23 -1.0544 2.00000 24 -1.0544 2.00000 25 -1.0488 2.00000 26 -1.0488 2.00000 27 -0.4483 2.00000 28 -0.4483 2.00000 29 -0.0395 2.00006 30 -0.0395 2.00006 31 0.2868 2.04816 32 0.2868 2.04816 33 7.7186 0.00000 34 7.7186 0.00000 35 9.8588 0.00000 36 9.8588 0.00000 37 10.5539 0.00000 38 10.5539 0.00000 39 11.4663 0.00000 k-point 5 : 0.3333 0.0000 0.5000 band No. band energies occupation 1 -18.3593 2.00000 2 -18.3593 2.00000 3 -17.2493 2.00000 4 -17.2493 2.00000 5 -16.6890 2.00000 6 -16.6890 2.00000 7 -16.6477 2.00000 8 -16.6477 2.00000 9 -7.6431 2.00000 10 -7.6431 2.00000 11 -5.4115 2.00000 12 -5.4115 2.00000 13 -4.6583 2.00000 14 -4.6583 2.00000 15 -4.5082 2.00000 16 -4.5082 2.00000 17 -2.4643 2.00000 18 -2.4643 2.00000 19 -1.9131 2.00000 20 -1.9131 2.00000 21 -1.4811 2.00000 22 -1.4811 2.00000 23 -1.1253 2.00000 24 -1.1253 2.00000 25 -0.8876 2.00000 26 -0.8876 2.00000 27 -0.4532 2.00000 28 -0.4532 2.00000 29 -0.2313 2.00000 30 -0.2313 2.00000 31 0.4006 2.05209 32 0.4006 2.05209 33 8.3722 0.00000 34 8.3722 0.00000 35 10.0904 0.00000 36 10.0904 0.00000 37 10.5396 0.00000 38 10.5626 0.00000 39 10.5864 0.00000 k-point 6 : 0.3333 0.3333 0.5000 band No. band energies occupation 1 -18.1587 2.00000 2 -18.1587 2.00000 3 -17.4416 2.00000 4 -17.4416 2.00000 5 -16.7179 2.00000 6 -16.7179 2.00000 7 -16.6986 2.00000 8 -16.6986 2.00000 9 -7.2504 2.00000 10 -7.2504 2.00000 11 -5.8990 2.00000 12 -5.8990 2.00000 13 -4.3930 2.00000 14 -4.3930 2.00000 15 -4.3103 2.00000 16 -4.3103 2.00000 17 -2.5253 2.00000 18 -2.5253 2.00000 19 -1.9754 2.00000 20 -1.9754 2.00000 21 -1.7966 2.00000 22 -1.7966 2.00000 23 -1.1125 2.00000 24 -1.1125 2.00000 25 -0.7661 2.00000 26 -0.7661 2.00000 27 -0.6391 2.00000 28 -0.6391 2.00000 29 -0.1348 2.00000 30 -0.1348 2.00000 31 0.3558 2.07089 32 0.3558 2.07089 33 8.9362 0.00000 34 8.9362 0.00000 35 10.0891 0.00000 36 10.0891 0.00000 37 10.3966 0.00000 38 10.3967 0.00000 39 10.6032 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.827 26.270 0.001 0.000 0.001 0.002 0.000 0.002 26.270 36.661 0.001 0.000 0.001 0.002 0.000 0.002 0.001 0.001 4.226 0.000 0.000 7.878 0.000 0.000 0.000 0.000 0.000 4.227 -0.000 0.000 7.880 -0.000 0.001 0.001 0.000 -0.000 4.226 0.000 -0.000 7.878 0.002 0.002 7.878 0.000 0.000 14.698 0.000 0.000 0.000 0.000 0.000 7.880 -0.000 0.000 14.701 -0.000 0.002 0.002 0.000 -0.000 7.878 0.000 -0.000 14.698 total augmentation occupancy for first ion, spin component: 1 13.333 -7.066 0.083 0.000 0.083 -0.031 0.000 -0.031 -7.066 3.882 -0.062 0.000 -0.062 0.020 0.000 0.020 0.083 -0.062 6.036 0.003 -0.050 -1.983 0.001 0.019 0.000 0.000 0.003 6.216 -0.003 0.001 -2.065 -0.001 0.083 -0.062 -0.050 -0.003 6.036 0.019 -0.001 -1.983 -0.031 0.020 -1.983 0.001 0.019 0.673 -0.000 -0.007 0.000 0.000 0.001 -2.065 -0.001 -0.000 0.706 0.000 -0.031 0.020 0.019 -0.001 -1.983 -0.007 0.000 0.673 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 87.42449 87.42449 87.42449 Ewald -797.21929 -797.21929 -809.78954 -0.00000 0.00000 0.00000 Hartree 510.71843 510.71843 483.03908 -0.00000 -0.00000 -0.00000 E(xc) -299.70911 -299.70911 -299.56318 0.00000 0.00000 -0.00000 Local -668.02609 -668.02609 -621.55520 -0.00000 -0.00000 0.00000 n-local -68.91029 -68.88993 -69.40252 0.01828 -0.00000 -0.00001 augment 35.80648 35.80648 35.63013 -0.00000 -0.00000 -0.00000 Kinetic 1198.55484 1199.90846 1194.63637 -0.21653 -0.00001 0.00003 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.6735454 -0.6735454 0.4196253 0.0000000 0.0000000 0.0000000 in kB -6.7330827 -6.7330827 4.1947759 0.0000000 0.0000000 0.0000000 external PRESSURE = -3.0904632 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 160.27 direct lattice vectors reciprocal lattice vectors 4.912869206 -0.000000000 -0.000000000 0.203547043 -0.000000000 0.000000000 0.000000000 4.912869206 -0.000000000 0.000000000 0.203547043 0.000000000 -0.000000000 -0.000000000 6.640382869 0.000000000 0.000000000 0.150593726 length of vectors 4.912869206 4.912869206 6.640382869 0.203547043 0.203547043 0.150593726 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.412E+01 -.412E+01 0.510E-06 0.373E+01 0.373E+01 0.152E-10 0.449E+00 0.449E+00 0.000E+00 -.315E-03 -.315E-03 0.263E-13 -.412E+01 0.412E+01 0.229E-13 0.373E+01 -.373E+01 -.284E-13 0.449E+00 -.449E+00 0.000E+00 -.315E-03 0.315E-03 -.140E-12 0.412E+01 -.412E+01 0.701E-13 -.373E+01 0.373E+01 0.320E-13 -.449E+00 0.449E+00 0.000E+00 0.315E-03 -.315E-03 0.616E-13 0.412E+01 0.412E+01 -.510E-06 -.373E+01 -.373E+01 -.152E-10 -.449E+00 -.449E+00 0.000E+00 0.315E-03 0.315E-03 -.504E-14 0.111E+02 -.477E+02 -.793E+02 -.142E+02 0.617E+02 0.990E+02 0.296E+01 -.139E+02 -.197E+02 -.296E-02 0.879E-02 -.400E-02 0.111E+02 0.477E+02 0.793E+02 -.142E+02 -.617E+02 -.990E+02 0.296E+01 0.139E+02 0.197E+02 -.296E-02 -.879E-02 0.400E-02 -.111E+02 -.477E+02 0.793E+02 0.142E+02 0.617E+02 -.990E+02 -.296E+01 -.139E+02 0.197E+02 0.296E-02 0.879E-02 0.400E-02 -.111E+02 0.477E+02 -.793E+02 0.142E+02 -.617E+02 0.990E+02 -.296E+01 0.139E+02 -.197E+02 0.296E-02 -.879E-02 -.400E-02 0.477E+02 -.111E+02 0.793E+02 -.617E+02 0.142E+02 -.990E+02 0.139E+02 -.296E+01 0.197E+02 -.879E-02 0.296E-02 0.400E-02 0.477E+02 0.111E+02 -.793E+02 -.617E+02 -.142E+02 0.990E+02 0.139E+02 0.296E+01 -.197E+02 -.879E-02 -.296E-02 -.400E-02 -.477E+02 -.111E+02 -.793E+02 0.617E+02 0.142E+02 0.990E+02 -.139E+02 -.296E+01 -.197E+02 0.879E-02 0.296E-02 -.400E-02 -.477E+02 0.111E+02 0.793E+02 0.617E+02 -.142E+02 -.990E+02 -.139E+02 0.296E+01 0.197E+02 0.879E-02 -.296E-02 0.400E-02 ----------------------------------------------------------------------------------------------- 0.193E-05 -.193E-05 -.388E-11 0.711E-14 -.888E-14 0.426E-13 0.000E+00 -.444E-15 0.000E+00 0.746E-13 -.182E-12 -.124E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54017 1.54017 0.00000 0.060847 0.060847 -0.000000 3.99660 0.91627 4.98029 0.060847 -0.060847 -0.000000 0.91627 3.99660 1.66010 -0.060847 0.060847 -0.000000 3.37270 3.37270 3.32019 -0.060847 -0.060847 -0.000000 1.15110 0.65385 1.30738 -0.049831 -0.007096 -0.086950 3.60753 1.80259 3.67291 -0.049831 0.007096 0.086950 1.30534 3.11028 0.35272 0.049831 -0.007096 0.086950 3.76177 4.25902 4.62757 0.049831 0.007096 -0.086950 4.25902 3.76177 2.01281 0.007096 0.049831 0.086950 1.80259 3.60753 2.96748 0.007096 -0.049831 -0.086950 3.11028 1.30534 6.28767 -0.007096 0.049831 -0.086950 0.65385 1.15110 5.33300 -0.007096 -0.049831 0.086950 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1586475907 eV energy without entropy= -95.1896909534 energy(sigma->0) = -95.16899538 d Force = 0.1256569E-01[ 0.784E-02, 0.173E-01] d Energy = 0.1443000E-01-0.186E-02 d Force = 0.3303310E+01[ 0.333E+01, 0.327E+01] d Ewald = 0.6887627E+01-0.358E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014430 1 .order -0.014468 -0.020491 -0.008444 (g-gl).g = 0.264E-01 g.g = 0.287E-01 gl.gl = 0.525E-01 g(Force) = 0.220E-01 g(Stress)= 0.668E-02 ortho = 0.153E-02 gamma = 0.50259 trial = 0.69524 opt step = 1.18256 (harmonic = 1.18256) maximal distance =0.01750991 next E = -95.161645 (d E = -0.01743) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.3920964E-02 (-0.2660229E+00) number of electron 63.9999883 magnetization augmentation part 4.6603481 magnetization free energy = -0.951625687708E+02 energy without entropy= -0.951935985067E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.4925446E-03 (-0.6284880E-02) number of electron 63.9999883 magnetization augmentation part 4.6737236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 0.9916 free energy = -0.951630613154E+02 energy without entropy= -0.951940875850E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.5180023E-03 (-0.1592072E-03) number of electron 63.9999883 magnetization augmentation part 4.6751794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 1.0734 1.8056 free energy = -0.951625433131E+02 energy without entropy= -0.951935835147E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1541381E-03 (-0.5509120E-04) number of electron 63.9999883 magnetization augmentation part 4.6738743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 2.2411 0.9760 0.9760 free energy = -0.951623891750E+02 energy without entropy= -0.951934439845E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 5) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.1429995E-04 (-0.1025332E-04) number of electron 63.9999883 magnetization augmentation part 4.6740936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 2.1058 1.0785 1.0785 0.8416 free energy = -0.951624034749E+02 energy without entropy= -0.951934601269E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 6) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) :-0.1769949E-06 (-0.2572154E-06) number of electron 63.9999883 magnetization augmentation part 4.6740936 magnetization free energy = -0.951624036519E+02 energy without entropy= -0.951934596295E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of 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------------------------------------------------------------------------------------- Total -0.6203272 -0.6203272 1.1716032 0.0000000 0.0000000 -0.0000000 in kB -6.2205657 -6.2205657 11.7486951 0.0000000 0.0000000 -0.0000000 external PRESSURE = -0.2308121 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 159.77 direct lattice vectors reciprocal lattice vectors 4.908976266 -0.000000000 -0.000000000 0.203708461 -0.000000000 0.000000000 0.000000000 4.908976266 -0.000000000 0.000000000 0.203708461 0.000000000 -0.000000000 -0.000000000 6.630093248 0.000000000 0.000000000 0.150827441 length of vectors 4.908976266 4.908976266 6.630093248 0.203708461 0.203708461 0.150827441 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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0.4873863E+01-0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.2345090E-03 (-0.2402926E-01) number of electron 63.9999880 magnetization augmentation part 4.6711693 magnetization free energy = -0.951626379839E+02 energy without entropy= -0.951936894548E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.4972935E-04 (-0.5564649E-03) number of electron 63.9999880 magnetization augmentation part 4.6750309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 0.9976 free energy = -0.951626877132E+02 energy without entropy= -0.951937383002E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.4727293E-04 (-0.1470315E-04) number of electron 63.9999880 magnetization augmentation part 4.6755648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 1.0866 1.7658 free energy = -0.951626404403E+02 energy without entropy= -0.951936954942E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.1338416E-04 (-0.4586928E-05) number of electron 63.9999880 magnetization augmentation part 4.6752007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.2601 0.9926 0.9926 free energy = -0.951626270562E+02 energy without entropy= -0.951936866317E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 5) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) :-0.1558221E-05 (-0.9265076E-06) number of electron 63.9999880 magnetization augmentation part 4.6752007 magnetization free energy = -0.951626286144E+02 energy without entropy= -0.951936889231E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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0.2249625E-03 0.272E-03 d Force = 0.7116233E+00[ 0.713E+00, 0.710E+00] d Ewald = 0.1470792E+01-0.759E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.4449048E-02 (-0.2427733E+00) number of electron 63.9999879 magnetization augmentation part 4.6666271 magnetization free energy = -0.951670761040E+02 energy without entropy= -0.951982569560E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.2241563E-02 (-0.4964500E-02) number of electron 63.9999879 magnetization augmentation part 4.6758122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 1.4082 free energy = -0.951648345409E+02 energy without entropy= -0.951960303334E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) : 0.1941183E-02 (-0.2995908E-03) number of electron 63.9999879 magnetization augmentation part 4.6788111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 1.0615 2.1492 free energy = -0.951628933581E+02 energy without entropy= -0.951941230423E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.2254638E-03 (-0.8283816E-04) number of electron 63.9999879 magnetization augmentation part 4.6767644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 2.3361 1.0852 1.0852 free energy = -0.951626678943E+02 energy without entropy= -0.951939186608E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 5) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.5343595E-05 (-0.6171877E-05) number of electron 63.9999879 magnetization augmentation part 4.6767644 magnetization free energy = -0.951626732379E+02 energy 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6.648096346 0.204327577 0.204327577 0.150418999 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.435E+01 -.435E+01 0.622E-06 0.414E+01 0.414E+01 0.000E+00 -.257E-01 -.257E-01 0.000E+00 0.187E-02 0.187E-02 0.288E-12 -.435E+01 0.435E+01 0.676E-12 0.414E+01 -.414E+01 0.320E-13 -.257E-01 0.257E-01 0.000E+00 0.187E-02 -.187E-02 0.325E-12 0.435E+01 -.435E+01 -.667E-12 -.414E+01 0.414E+01 -.213E-13 0.257E-01 -.257E-01 0.000E+00 -.187E-02 0.187E-02 -.292E-12 0.435E+01 0.435E+01 -.622E-06 -.414E+01 -.414E+01 0.000E+00 0.257E-01 0.257E-01 0.000E+00 -.187E-02 -.187E-02 -.260E-12 0.112E+02 -.481E+02 -.788E+02 -.143E+02 0.627E+02 0.977E+02 0.321E+01 -.144E+02 -.190E+02 -.147E-01 -.731E-02 0.107E-01 0.112E+02 0.481E+02 0.788E+02 -.143E+02 -.627E+02 -.977E+02 0.321E+01 0.144E+02 0.190E+02 -.147E-01 0.731E-02 -.107E-01 -.112E+02 -.481E+02 0.788E+02 0.143E+02 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----------------------------------------------------------------------------------- 1.55244 1.55244 0.00000 -0.235400 -0.235400 0.000000 3.99949 0.89462 4.98607 -0.235400 0.235400 0.000000 0.89462 3.99949 1.66202 0.235400 -0.235400 0.000000 3.34167 3.34167 3.32405 0.235400 0.235400 0.000000 1.13904 0.66462 1.30546 0.027344 0.216033 -0.130104 3.58609 1.78243 3.68061 0.027344 -0.216033 0.130104 1.30801 3.11167 0.35656 -0.027344 0.216033 0.130104 3.75506 4.22948 4.62951 -0.027344 -0.216033 -0.130104 4.22948 3.75506 2.01859 -0.216033 -0.027344 0.130104 1.78243 3.58609 2.96748 -0.216033 0.027344 -0.130104 3.11167 1.30801 6.29153 0.216033 -0.027344 -0.130104 0.66462 1.13904 5.34264 0.216033 0.027344 0.130104 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1626732379 eV energy without entropy= -95.1939262261 energy(sigma->0) = -95.17309090 d Force =-0.2560632E-02[-0.978E-02, 0.466E-02] d Energy = 0.4462348E-04-0.261E-02 d Force = 0.2297781E+01[ 0.229E+01, 0.230E+01] d Ewald = 0.4167498E+01-0.187E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000045 1 .order -0.000096 -0.012594 0.012402 (g-gl).g = 0.151E-01 g.g = 0.153E-01 gl.gl = 0.287E-01 g(Force) = 0.449E-02 g(Stress)= 0.109E-01 ortho =-0.312E-04 gamma = 0.52545 trial = 0.82197 opt step = 0.41160 (harmonic = 0.41415) maximal distance =0.00442113 next E = -95.165775 (d E = -0.00315) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.4305944E-02 (-0.6057895E-01) number of electron 63.9999876 magnetization augmentation part 4.6816263 magnetization free energy = -0.951669738383E+02 energy without entropy= -0.951981601628E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6049576E-03 (-0.1192476E-02) number of electron 63.9999877 magnetization augmentation part 4.6771827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 1.4390 free energy = -0.951663688807E+02 energy without entropy= -0.951975515621E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) : 0.4974902E-03 (-0.8276188E-04) number of electron 63.9999877 magnetization augmentation part 4.6753052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 1.0722 2.1108 free energy = -0.951658713906E+02 energy without entropy= -0.951970392943E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.5339564E-04 (-0.2020328E-04) number of electron 63.9999877 magnetization augmentation part 4.6764452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 2.3497 1.0775 1.0775 free energy = -0.951658179949E+02 energy without entropy= -0.951969761784E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) : 0.4384356E-06 (-0.1264882E-05) number of electron 63.9999877 magnetization augmentation part 4.6764452 magnetization free energy = -0.951658175565E+02 energy without entropy= -0.951969742117E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.0086 2 -87.0086 3 -87.0086 4 -87.0086 5 -72.9184 6 -72.9184 7 -72.9184 8 -72.9184 9 -72.9184 10 -72.9184 11 -72.9184 12 -72.9184 E-fermi : 0.6382 XC(G=0): -8.9075 alpha+bet : -9.7752 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.7462 2.00000 2 -17.8003 2.00000 3 -17.8003 2.00000 4 -16.6513 2.00000 5 -16.6139 2.00000 6 -16.6109 2.00000 7 -16.6109 2.00000 8 -16.5968 2.00000 9 -8.4963 2.00000 10 -6.4520 2.00000 11 -6.4520 2.00000 12 -5.0186 2.00000 13 -4.8733 2.00000 14 -4.8733 2.00000 15 -4.3970 2.00000 16 -4.1532 2.00000 17 -2.3601 2.00000 18 -2.3073 2.00000 19 -2.3073 2.00000 20 -1.6717 2.00000 21 -1.4467 2.00000 22 -1.1063 2.00000 23 -0.8949 2.00000 24 -0.8949 2.00000 25 -0.8682 2.00000 26 -0.8536 2.00000 27 -0.5672 2.00000 28 -0.5672 2.00000 29 -0.0798 2.00000 30 0.2392 2.01625 31 0.2392 2.01625 32 0.7076 0.45022 33 6.3967 0.00000 34 9.5124 0.00000 35 9.5124 0.00000 36 10.1875 0.00000 37 10.1891 0.00000 38 10.1891 0.00000 39 11.2587 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -18.5117 2.00000 2 -18.0283 2.00000 3 -17.5399 2.00000 4 -16.9534 2.00000 5 -16.6718 2.00000 6 -16.6643 2.00000 7 -16.6077 2.00000 8 -16.6042 2.00000 9 -7.9989 2.00000 10 -7.0058 2.00000 11 -5.9142 2.00000 12 -5.1581 2.00000 13 -4.8173 2.00000 14 -4.5919 2.00000 15 -4.5053 2.00000 16 -4.2205 2.00000 17 -2.5939 2.00000 18 -2.1791 2.00000 19 -2.0834 2.00000 20 -1.6811 2.00000 21 -1.5382 2.00000 22 -1.4512 2.00000 23 -1.1859 2.00000 24 -1.1102 2.00000 25 -0.8259 2.00000 26 -0.5752 2.00000 27 -0.5693 2.00000 28 -0.1997 2.00000 29 -0.1911 2.00000 30 0.0762 2.00052 31 0.1498 2.00299 32 0.4321 2.05606 33 7.5289 0.00000 34 9.4402 0.00000 35 9.7858 0.00000 36 9.7994 0.00000 37 9.9326 0.00000 38 10.7905 0.00000 39 11.0459 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -18.2728 2.00000 2 -17.7859 2.00000 3 -17.7621 2.00000 4 -17.2186 2.00000 5 -16.6880 2.00000 6 -16.6744 2.00000 7 -16.6653 2.00000 8 -16.6603 2.00000 9 -7.5148 2.00000 10 -6.6014 2.00000 11 -6.4597 2.00000 12 -5.7108 2.00000 13 -4.4769 2.00000 14 -4.3294 2.00000 15 -4.2333 2.00000 16 -4.0933 2.00000 17 -2.5196 2.00000 18 -2.3094 2.00000 19 -2.3011 2.00000 20 -1.8884 2.00000 21 -1.6530 2.00000 22 -1.5374 2.00000 23 -1.2338 2.00000 24 -1.1321 2.00000 25 -1.0453 2.00000 26 -0.6058 2.00000 27 -0.5344 2.00000 28 -0.1284 2.00000 29 -0.0783 2.00000 30 0.0300 2.00015 31 0.1184 2.00147 32 0.3352 2.05394 33 8.4076 0.00000 34 9.2438 0.00000 35 9.5719 0.00000 36 9.6004 0.00000 37 10.2495 0.00000 38 10.7012 0.00000 39 10.8016 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -18.4808 2.00000 2 -18.4808 2.00000 3 -17.0233 2.00000 4 -17.0233 2.00000 5 -16.6181 2.00000 6 -16.6181 2.00000 7 -16.5985 2.00000 8 -16.5985 2.00000 9 -7.8517 2.00000 10 -7.8517 2.00000 11 -5.3346 2.00000 12 -5.3346 2.00000 13 -4.7395 2.00000 14 -4.7395 2.00000 15 -4.4815 2.00000 16 -4.4815 2.00000 17 -2.1959 2.00000 18 -2.1959 2.00000 19 -1.8678 2.00000 20 -1.8678 2.00000 21 -1.2972 2.00000 22 -1.2972 2.00000 23 -1.0183 2.00000 24 -1.0183 2.00000 25 -0.9973 2.00000 26 -0.9973 2.00000 27 -0.3941 2.00000 28 -0.3941 2.00000 29 0.0136 2.00009 30 0.0136 2.00009 31 0.3273 2.05037 32 0.3273 2.05037 33 7.7795 0.00000 34 7.7795 0.00000 35 9.8901 0.00000 36 9.8901 0.00000 37 10.6807 0.00000 38 10.6807 0.00000 39 11.4522 0.00000 k-point 5 : 0.3333 0.0000 0.5000 band No. band energies occupation 1 -18.3256 2.00000 2 -18.3256 2.00000 3 -17.2122 2.00000 4 -17.2122 2.00000 5 -16.6506 2.00000 6 -16.6506 2.00000 7 -16.6041 2.00000 8 -16.6041 2.00000 9 -7.6099 2.00000 10 -7.6099 2.00000 11 -5.3783 2.00000 12 -5.3783 2.00000 13 -4.6239 2.00000 14 -4.6239 2.00000 15 -4.4838 2.00000 16 -4.4838 2.00000 17 -2.4249 2.00000 18 -2.4249 2.00000 19 -1.8834 2.00000 20 -1.8834 2.00000 21 -1.4352 2.00000 22 -1.4352 2.00000 23 -1.0869 2.00000 24 -1.0869 2.00000 25 -0.8382 2.00000 26 -0.8382 2.00000 27 -0.4019 2.00000 28 -0.4019 2.00000 29 -0.1825 2.00000 30 -0.1825 2.00000 31 0.4398 2.04858 32 0.4398 2.04858 33 8.4400 0.00000 34 8.4400 0.00000 35 10.1246 0.00000 36 10.1246 0.00000 37 10.6036 0.00000 38 10.6066 0.00000 39 10.6783 0.00000 k-point 6 : 0.3333 0.3333 0.5000 band No. band energies occupation 1 -18.1230 2.00000 2 -18.1230 2.00000 3 -17.4022 2.00000 4 -17.4022 2.00000 5 -16.6787 2.00000 6 -16.6787 2.00000 7 -16.6617 2.00000 8 -16.6617 2.00000 9 -7.2151 2.00000 10 -7.2151 2.00000 11 -5.8633 2.00000 12 -5.8633 2.00000 13 -4.3638 2.00000 14 -4.3638 2.00000 15 -4.2840 2.00000 16 -4.2840 2.00000 17 -2.4865 2.00000 18 -2.4865 2.00000 19 -1.9314 2.00000 20 -1.9314 2.00000 21 -1.7615 2.00000 22 -1.7615 2.00000 23 -1.0717 2.00000 24 -1.0717 2.00000 25 -0.7132 2.00000 26 -0.7132 2.00000 27 -0.5939 2.00000 28 -0.5939 2.00000 29 -0.0881 2.00000 30 -0.0881 2.00000 31 0.3950 2.07089 32 0.3950 2.07089 33 8.9956 0.00000 34 8.9956 0.00000 35 10.1213 0.00000 36 10.1213 0.00000 37 10.4713 0.00000 38 10.4713 0.00000 39 10.6797 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.822 26.263 0.001 0.000 0.001 0.002 0.000 0.002 26.263 36.650 0.002 0.000 0.002 0.003 0.000 0.003 0.001 0.002 4.225 0.000 0.000 7.877 0.000 0.000 0.000 0.000 0.000 4.226 -0.000 0.000 7.878 -0.000 0.001 0.002 0.000 -0.000 4.225 0.000 -0.000 7.877 0.002 0.003 7.877 0.000 0.000 14.696 0.000 0.000 0.000 0.000 0.000 7.878 -0.000 0.000 14.698 -0.000 0.002 0.003 0.000 -0.000 7.877 0.000 -0.000 14.696 total augmentation occupancy for first ion, spin component: 1 13.395 -7.103 0.091 0.000 0.091 -0.033 0.000 -0.033 -7.103 3.903 -0.066 0.000 -0.066 0.022 0.000 0.022 0.091 -0.066 6.091 0.058 -0.066 -2.003 -0.020 0.025 0.000 0.000 0.058 6.175 -0.058 -0.020 -2.050 0.020 0.091 -0.066 -0.066 -0.058 6.091 0.025 0.020 -2.003 -0.033 0.022 -2.003 -0.020 0.025 0.680 0.007 -0.009 0.000 0.000 -0.020 -2.050 0.020 0.007 0.700 -0.007 -0.033 0.022 0.025 0.020 -2.003 -0.009 -0.007 0.680 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 87.88773 87.88773 87.88773 Ewald -797.71479 -797.71479 -817.22949 -0.00000 -0.00000 -0.00000 Hartree 508.48073 508.48073 482.07597 -0.00000 -0.00000 -0.00000 E(xc) -299.81228 -299.81228 -299.63569 -0.00000 -0.00000 0.00000 Local -665.25091 -665.25091 -614.28222 0.00000 -0.00000 0.00000 n-local -68.58532 -68.55270 -70.05026 0.01974 -0.00001 0.00001 augment 35.79778 35.79778 35.75042 0.00000 0.00000 0.00000 Kinetic 1198.37053 1199.72381 1196.12561 -0.21955 0.00005 -0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.1335762 -0.1335762 0.6420688 0.0000000 0.0000000 0.0000000 in kB -1.3423666 -1.3423666 6.4524363 0.0000000 0.0000000 0.0000000 external PRESSURE = 1.2559010 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 159.43 direct lattice vectors reciprocal lattice vectors 4.900944391 -0.000000000 -0.000000000 0.204042307 -0.000000000 0.000000000 0.000000000 4.900944391 -0.000000000 0.000000000 0.204042307 0.000000000 -0.000000000 -0.000000000 6.637565959 0.000000000 0.000000000 0.150657637 length of vectors 4.900944391 4.900944391 6.637565959 0.204042307 0.204042307 0.150657637 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.504E+01 -.504E+01 0.752E-06 0.465E+01 0.465E+01 0.426E-13 0.303E+00 0.303E+00 0.000E+00 -.102E-02 -.102E-02 -.274E-12 -.504E+01 0.504E+01 0.735E-13 0.465E+01 -.465E+01 0.284E-13 0.303E+00 -.303E+00 0.000E+00 -.102E-02 0.102E-02 -.374E-13 0.504E+01 -.504E+01 -.440E-12 -.465E+01 0.465E+01 -.888E-14 -.303E+00 0.303E+00 0.000E+00 0.102E-02 -.102E-02 0.600E-13 0.504E+01 0.504E+01 -.752E-06 -.465E+01 -.465E+01 -.391E-13 -.303E+00 -.303E+00 0.000E+00 0.102E-02 0.102E-02 0.275E-12 0.113E+02 -.476E+02 -.794E+02 -.145E+02 0.618E+02 0.986E+02 0.315E+01 -.142E+02 -.193E+02 0.781E-02 0.393E-02 -.586E-02 0.113E+02 0.476E+02 0.794E+02 -.145E+02 -.618E+02 -.986E+02 0.315E+01 0.142E+02 0.193E+02 0.781E-02 -.393E-02 0.586E-02 -.113E+02 -.476E+02 0.794E+02 0.145E+02 0.618E+02 -.986E+02 -.315E+01 -.142E+02 0.193E+02 -.781E-02 0.393E-02 0.586E-02 -.113E+02 0.476E+02 -.794E+02 0.145E+02 -.618E+02 0.986E+02 -.315E+01 0.142E+02 -.193E+02 -.781E-02 -.393E-02 -.586E-02 0.476E+02 -.113E+02 0.794E+02 -.618E+02 0.145E+02 -.986E+02 0.142E+02 -.315E+01 0.193E+02 -.393E-02 -.781E-02 0.586E-02 0.476E+02 0.113E+02 -.794E+02 -.618E+02 -.145E+02 0.986E+02 0.142E+02 0.315E+01 -.193E+02 -.393E-02 0.781E-02 -.586E-02 -.476E+02 -.113E+02 -.794E+02 0.618E+02 0.145E+02 0.986E+02 -.142E+02 -.315E+01 -.193E+02 0.393E-02 -.781E-02 -.586E-02 -.476E+02 0.113E+02 0.794E+02 0.618E+02 -.145E+02 -.986E+02 -.142E+02 0.315E+01 0.193E+02 0.393E-02 0.781E-02 0.586E-02 ----------------------------------------------------------------------------------------------- -.384E-06 0.384E-06 0.858E-11 0.284E-13 -.355E-14 0.284E-13 -.355E-14 0.444E-15 -.711E-14 -.123E-12 0.128E-12 0.799E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.55019 1.55019 0.00000 -0.088256 -0.088256 -0.000000 4.00066 0.90028 4.97817 -0.088256 0.088256 -0.000000 0.90028 4.00066 1.65939 0.088256 -0.088256 -0.000000 3.35075 3.35075 3.31878 0.088256 0.088256 -0.000000 1.14294 0.66351 1.30375 -0.019353 0.079206 -0.050671 3.59341 1.78697 3.67442 -0.019353 -0.079206 0.050671 1.30754 3.11398 0.35564 0.019353 0.079206 0.050671 3.75801 4.23744 4.62254 0.019353 -0.079206 -0.050671 4.23744 3.75801 2.01503 -0.079206 0.019353 0.050671 1.78697 3.59341 2.96315 -0.079206 -0.019353 -0.050671 3.11398 1.30754 6.28193 0.079206 0.019353 -0.050671 0.66351 1.14294 5.33381 0.079206 -0.019353 0.050671 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1658175565 eV energy without entropy= -95.1969742117 energy(sigma->0) = -95.17620311 d Force = 0.3113157E-02[ 0.132E-02, 0.491E-02] d Energy = 0.3144319E-02-0.312E-04 d Force =-0.1153200E+01[-0.115E+01,-0.115E+01] d Ewald =-0.2080997E+01 0.928E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.5495853E-02 (-0.1829299E+00) number of electron 63.9999871 magnetization augmentation part 4.6741393 magnetization free energy = -0.951713138484E+02 energy without entropy= -0.952024003791E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.6396962E-03 (-0.3016577E-02) number of electron 63.9999871 magnetization augmentation part 4.6750079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 1.2996 free energy = -0.951719535446E+02 energy without entropy= -0.952030682270E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) : 0.9866651E-03 (-0.1033683E-03) number of electron 63.9999871 magnetization augmentation part 4.6745112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6352 1.0075 2.2628 free energy = -0.951709668795E+02 energy without entropy= -0.952021186789E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1326847E-03 (-0.3969766E-04) number of electron 63.9999871 magnetization augmentation part 4.6744775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7204 1.0383 2.0614 2.0614 free energy = -0.951708341948E+02 energy without entropy= -0.952020061671E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 5) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.4084176E-05 (-0.4034408E-05) number of electron 63.9999871 magnetization augmentation part 4.6744775 magnetization free energy = -0.951708382790E+02 energy without entropy= -0.952020082327E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.0110 2 -87.0110 3 -87.0110 4 -87.0110 5 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------------------------------------------------------------------------------------- Total -0.2131507 -0.2131507 0.4458818 0.0000000 -0.0000000 0.0000000 in kB -2.1420918 -2.1420918 4.4809597 0.0000000 -0.0000000 0.0000000 external PRESSURE = 0.0655921 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 159.43 direct lattice vectors reciprocal lattice vectors 4.892573937 -0.000000000 -0.000000000 0.204391393 -0.000000000 0.000000000 0.000000000 4.892573937 -0.000000000 0.000000000 0.204391393 -0.000000000 -0.000000000 0.000000000 6.660157558 0.000000000 0.000000000 0.150146598 length of vectors 4.892573937 4.892573937 6.660157558 0.204391393 0.204391393 0.150146598 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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1.30603 -0.007332 0.035788 -0.030505 3.58443 1.77918 3.68908 -0.007332 -0.035788 0.030505 1.30815 3.11340 0.35900 0.007332 0.035788 0.030505 3.75444 4.22546 4.63611 0.007332 -0.035788 -0.030505 4.22546 3.75444 2.02404 -0.035788 0.007332 0.030505 1.77918 3.58443 2.97107 -0.035788 -0.007332 -0.030505 3.11340 1.30815 6.30115 0.035788 0.007332 -0.030505 0.66711 1.13814 5.35412 0.035788 -0.007332 0.030505 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1708382790 eV energy without entropy= -95.2020082327 energy(sigma->0) = -95.18122826 d Force = 0.2610162E-02[ 0.160E-02, 0.362E-02] d Energy = 0.5020722E-02-0.241E-02 d Force = 0.1005541E+01[ 0.100E+01, 0.101E+01] d Ewald = 0.9754609E+00 0.301E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005021 1 .order -0.005055 -0.006260 -0.003850 (g-gl).g = 0.800E-02 g.g = 0.836E-02 gl.gl = 0.153E-01 g(Force) = 0.656E-02 g(Stress)= 0.180E-02 ortho = 0.185E-03 gamma = 0.52137 trial = 0.73989 opt step = 1.92182 (harmonic = 1.92182) maximal distance =0.01232498 next E = -95.173947 (d E = -0.00813) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.4027059E-02 (-0.4663047E+00) number of electron 63.9999894 magnetization augmentation part 4.6710389 magnetization free energy = -0.951748612533E+02 energy without entropy= -0.952059102395E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1686941E-02 (-0.7758580E-02) number of electron 63.9999894 magnetization augmentation part 4.6728773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 1.2930 free energy = -0.951765481945E+02 energy without entropy= -0.952076452744E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) : 0.2502623E-02 (-0.2643324E-03) number of electron 63.9999894 magnetization augmentation part 4.6716666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 1.0044 2.2617 free energy = -0.951740455713E+02 energy without entropy= -0.952052087070E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.3433779E-03 (-0.1033222E-03) number of electron 63.9999893 magnetization augmentation part 4.6716611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6185 1.0435 2.1358 1.6762 free energy = -0.951737021934E+02 energy without entropy= -0.952049012716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) 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0.1638163E+01-0.448E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.3839939E-02 (-0.2216215E-01) number of electron 63.9999891 magnetization augmentation part 4.6618274 magnetization free energy = -0.951775521027E+02 energy without entropy= -0.952088135591E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.3362642E-02 (-0.8673245E-03) number of electron 63.9999890 magnetization augmentation part 4.6730183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 1.4080 free energy = -0.951741894606E+02 energy without entropy= -0.952054398417E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.4771059E-03 (-0.1529217E-03) number of electron 63.9999890 magnetization augmentation part 4.6771054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 1.1563 1.7135 free energy = -0.951737123547E+02 energy without entropy= -0.952049671020E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.8306798E-04 (-0.3661762E-04) number of electron 63.9999890 magnetization augmentation part 4.6742059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4450 2.2720 1.0315 1.0315 free energy = -0.951736292867E+02 energy without entropy= -0.952048937344E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 5) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) : 0.1050084E-04 (-0.6371790E-05) number of electron 63.9999890 magnetization augmentation part 4.6751828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1791 2.2519 1.0385 1.0385 0.3875 free energy = -0.951736187859E+02 energy without entropy= -0.952048838343E+02 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-.473E+02 0.117E+02 0.795E+02 0.618E+02 -.153E+02 -.986E+02 -.145E+02 0.364E+01 0.192E+02 -.286E-02 -.153E-02 -.200E-02 ----------------------------------------------------------------------------------------------- -.115E-05 0.115E-05 -.450E-11 0.000E+00 0.124E-13 0.568E-13 0.000E+00 0.355E-14 -.355E-14 -.965E-13 -.249E-12 0.248E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54280 1.54280 -0.00000 -0.046199 -0.046199 0.000000 3.97746 0.89185 5.02835 -0.046199 0.046199 0.000000 0.89185 3.97746 1.67612 0.046199 -0.046199 0.000000 3.32651 3.32651 3.35223 0.046199 0.046199 0.000000 1.12780 0.67146 1.31060 0.024988 0.044813 -0.013664 3.56245 1.76320 3.71775 0.024988 -0.044813 0.013664 1.30686 3.10611 0.36551 -0.024988 0.044813 0.013664 3.74151 4.19785 4.66284 -0.024988 -0.044813 -0.013664 4.19785 3.74151 2.04163 -0.044813 -0.024988 0.013664 1.76320 3.56245 2.98672 -0.044813 0.024988 -0.013664 3.10611 1.30686 6.33895 0.044813 -0.024988 -0.013664 0.67146 1.12780 5.39386 0.044813 0.024988 0.013664 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1736194022 eV energy without entropy= -95.2048847254 energy(sigma->0) = -95.18404118 d Force =-0.3534688E-04[-0.342E-04,-0.365E-04] d Energy =-0.9462222E-04 0.593E-04 d Force =-0.4845473E+00[-0.484E+00,-0.485E+00] d Ewald = 0.1803256E+01-0.229E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.000095 1 .order 0.000150 -0.001519 0.001820 (g-gl).g = 0.207E-02 g.g = 0.162E-02 gl.gl = 0.836E-02 g(Force) = 0.492E-03 g(Stress)= 0.113E-02 ortho =-0.273E-03 gamma = 0.24719 trial = 0.97628 opt step = 0.46858 (harmonic = 0.44419) maximal distance =0.00031793 next E = -95.174085 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1562784E-02 (-0.5992221E-02) number of electron 63.9999892 magnetization augmentation part 4.6803557 magnetization free energy = -0.951751815698E+02 energy without entropy= -0.952064131582E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.9290353E-03 (-0.2362999E-03) number of electron 63.9999892 magnetization augmentation part 4.6744733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 1.4107 free energy = -0.951742525345E+02 energy without entropy= -0.952054908869E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) : 0.1311757E-03 (-0.4182937E-04) number of electron 63.9999892 magnetization augmentation part 4.6723190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 1.1556 1.7096 free energy = -0.951741213588E+02 energy without entropy= -0.952053574493E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) : 0.2331356E-04 (-0.1006584E-04) number of electron 63.9999892 magnetization augmentation part 4.6738435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 2.2745 1.0332 1.0332 free energy = -0.951740980453E+02 energy without entropy= -0.952053289929E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4427567E-05 (-0.1638380E-05) number of electron 63.9999892 magnetization augmentation part 4.6738435 magnetization free energy = -0.951740936177E+02 energy without entropy= -0.952053242299E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -86.9978 2 -86.9978 3 -86.9978 4 -86.9978 5 -72.9036 6 -72.9036 7 -72.9036 8 -72.9036 9 -72.9036 10 -72.9036 11 -72.9036 12 -72.9036 E-fermi : 0.6291 XC(G=0): -8.9169 alpha+bet : -9.7894 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.7316 2.00000 2 -17.7963 2.00000 3 -17.7963 2.00000 4 -16.6618 2.00000 5 -16.5792 2.00000 6 -16.5792 2.00000 7 -16.5739 2.00000 8 -16.5709 2.00000 9 -8.4639 2.00000 10 -6.4459 2.00000 11 -6.4459 2.00000 12 -5.0340 2.00000 13 -4.8357 2.00000 14 -4.8357 2.00000 15 -4.3371 2.00000 16 -4.1537 2.00000 17 -2.3763 2.00000 18 -2.3062 2.00000 19 -2.3062 2.00000 20 -1.6709 2.00000 21 -1.3796 2.00000 22 -1.1099 2.00000 23 -0.8714 2.00000 24 -0.8714 2.00000 25 -0.8620 2.00000 26 -0.8069 2.00000 27 -0.5361 2.00000 28 -0.5361 2.00000 29 -0.0437 2.00002 30 0.2408 2.01923 31 0.2408 2.01923 32 0.6961 0.46667 33 6.4080 0.00000 34 9.4926 0.00000 35 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-17.7400 2.00000 4 -17.1903 2.00000 5 -16.6919 2.00000 6 -16.6681 2.00000 7 -16.6444 2.00000 8 -16.6411 2.00000 9 -7.4847 2.00000 10 -6.5674 2.00000 11 -6.4461 2.00000 12 -5.6826 2.00000 13 -4.4504 2.00000 14 -4.2952 2.00000 15 -4.2224 2.00000 16 -4.0909 2.00000 17 -2.5025 2.00000 18 -2.3002 2.00000 19 -2.2816 2.00000 20 -1.8780 2.00000 21 -1.6303 2.00000 22 -1.4917 2.00000 23 -1.2056 2.00000 24 -1.1067 2.00000 25 -1.0293 2.00000 26 -0.5971 2.00000 27 -0.5151 2.00000 28 -0.1279 2.00000 29 -0.0782 2.00001 30 0.0382 2.00024 31 0.1155 2.00170 32 0.3340 2.05746 33 8.4277 0.00000 34 9.2816 0.00000 35 9.5704 0.00000 36 9.6032 0.00000 37 10.2658 0.00000 38 10.7444 0.00000 39 10.8200 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -18.4694 2.00000 2 -18.4694 2.00000 3 -17.0281 2.00000 4 -17.0281 2.00000 5 -16.5783 2.00000 6 -16.5783 2.00000 7 -16.5738 2.00000 8 -16.5738 2.00000 9 -7.8289 2.00000 10 -7.8289 2.00000 11 -5.3421 2.00000 12 -5.3421 2.00000 13 -4.6881 2.00000 14 -4.6881 2.00000 15 -4.4678 2.00000 16 -4.4678 2.00000 17 -2.2054 2.00000 18 -2.2054 2.00000 19 -1.8638 2.00000 20 -1.8638 2.00000 21 -1.2499 2.00000 22 -1.2499 2.00000 23 -1.0159 2.00000 24 -1.0159 2.00000 25 -0.9748 2.00000 26 -0.9748 2.00000 27 -0.3700 2.00000 28 -0.3700 2.00000 29 0.0442 2.00028 30 0.0442 2.00028 31 0.3304 2.05588 32 0.3304 2.05588 33 7.7818 0.00000 34 7.7818 0.00000 35 9.8935 0.00000 36 9.8935 0.00000 37 10.6656 0.00000 38 10.6656 0.00000 39 11.4782 0.00000 k-point 5 : 0.3333 0.0000 0.5000 band No. band energies occupation 1 -18.3109 2.00000 2 -18.3109 2.00000 3 -17.1990 2.00000 4 -17.1990 2.00000 5 -16.6425 2.00000 6 -16.6425 2.00000 7 -16.5726 2.00000 8 -16.5726 2.00000 9 -7.5858 2.00000 10 -7.5858 2.00000 11 -5.3576 2.00000 12 -5.3576 2.00000 13 -4.5974 2.00000 14 -4.5974 2.00000 15 -4.4718 2.00000 16 -4.4718 2.00000 17 -2.4127 2.00000 18 -2.4127 2.00000 19 -1.8887 2.00000 20 -1.8887 2.00000 21 -1.3922 2.00000 22 -1.3922 2.00000 23 -1.0686 2.00000 24 -1.0686 2.00000 25 -0.8249 2.00000 26 -0.8249 2.00000 27 -0.3725 2.00000 28 -0.3725 2.00000 29 -0.1681 2.00000 30 -0.1681 2.00000 31 0.4346 2.04398 32 0.4346 2.04398 33 8.4513 0.00000 34 8.4513 0.00000 35 10.1244 0.00000 36 10.1244 0.00000 37 10.6472 0.00000 38 10.6495 0.00000 39 10.6799 0.00000 k-point 6 : 0.3333 0.3333 0.5000 band No. band energies occupation 1 -18.1045 2.00000 2 -18.1045 2.00000 3 -17.3797 2.00000 4 -17.3797 2.00000 5 -16.6655 2.00000 6 -16.6655 2.00000 7 -16.6517 2.00000 8 -16.6517 2.00000 9 -7.1887 2.00000 10 -7.1887 2.00000 11 -5.8358 2.00000 12 -5.8358 2.00000 13 -4.3497 2.00000 14 -4.3497 2.00000 15 -4.2632 2.00000 16 -4.2632 2.00000 17 -2.4688 2.00000 18 -2.4688 2.00000 19 -1.9204 2.00000 20 -1.9204 2.00000 21 -1.7357 2.00000 22 -1.7357 2.00000 23 -1.0514 2.00000 24 -1.0514 2.00000 25 -0.6842 2.00000 26 -0.6842 2.00000 27 -0.5791 2.00000 28 -0.5791 2.00000 29 -0.0858 2.00001 30 -0.0858 2.00001 31 0.3905 2.07059 32 0.3905 2.07059 33 9.0153 0.00000 34 9.0153 0.00000 35 10.1482 0.00000 36 10.1482 0.00000 37 10.4744 0.00000 38 10.4744 0.00000 39 10.6873 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.820 26.261 0.001 -0.000 0.001 0.002 -0.000 0.002 26.261 36.647 0.002 -0.000 0.002 0.003 -0.000 0.003 0.001 0.002 4.225 0.000 0.000 7.877 0.000 0.000 -0.000 -0.000 0.000 4.226 -0.000 0.000 7.878 -0.000 0.001 0.002 0.000 -0.000 4.225 0.000 -0.000 7.877 0.002 0.003 7.877 0.000 0.000 14.695 0.000 0.000 -0.000 -0.000 0.000 7.878 -0.000 0.000 14.697 -0.000 0.002 0.003 0.000 -0.000 7.877 0.000 -0.000 14.695 total augmentation occupancy for first ion, spin component: 1 13.355 -7.080 0.081 0.000 0.081 -0.029 0.000 -0.029 -7.080 3.891 -0.061 0.000 -0.061 0.020 0.000 0.020 0.081 -0.061 6.034 0.088 -0.031 -1.982 -0.032 0.011 0.000 0.000 0.088 6.235 -0.088 -0.032 -2.072 0.032 0.081 -0.061 -0.031 -0.088 6.034 0.011 0.032 -1.982 -0.029 0.020 -1.982 -0.032 0.011 0.672 0.012 -0.004 0.000 0.000 -0.032 -2.072 0.032 0.012 0.708 -0.012 -0.029 0.020 0.011 0.032 -1.982 -0.004 -0.012 0.672 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 88.01514 88.01514 88.01514 Ewald -806.32457 -806.32457 -803.48740 -0.00000 0.00000 -0.00000 Hartree 505.91535 505.91535 484.94729 -0.00000 -0.00000 -0.00000 E(xc) -299.76312 -299.76312 -299.60513 0.00000 0.00000 -0.00000 Local -654.61669 -654.61669 -630.08908 -0.00000 -0.00000 -0.00000 n-local -68.91499 -68.86487 -69.23783 0.02196 -0.00001 0.00001 augment 35.83459 35.83459 35.60493 0.00000 -0.00000 -0.00000 Kinetic 1199.17796 1200.53260 1193.95810 -0.22130 0.00003 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0260551 0.0260551 0.1060123 0.0000000 0.0000000 0.0000000 in kB 0.2622185 0.2622185 1.0669095 0.0000000 0.0000000 0.0000000 external PRESSURE = 0.5304488 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 159.20 direct lattice vectors reciprocal lattice vectors 4.874454763 0.000000000 -0.000000000 0.205151150 -0.000000000 0.000000000 0.000000000 4.874454763 -0.000000000 -0.000000000 0.205151150 -0.000000000 -0.000000000 0.000000000 6.700190636 0.000000000 0.000000000 0.149249485 length of vectors 4.874454763 4.874454763 6.700190636 0.205151150 0.205151150 0.149249485 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.510E+01 -.510E+01 -.242E-06 0.471E+01 0.471E+01 0.142E-13 0.371E+00 0.371E+00 0.000E+00 -.390E-03 -.390E-03 0.126E-12 -.510E+01 0.510E+01 -.660E-12 0.471E+01 -.471E+01 0.711E-14 0.371E+00 -.371E+00 0.000E+00 -.390E-03 0.390E-03 0.860E-13 0.510E+01 -.510E+01 -.346E-12 -.471E+01 0.471E+01 0.000E+00 -.371E+00 0.371E+00 0.000E+00 0.390E-03 -.390E-03 -.105E-12 0.510E+01 0.510E+01 0.242E-06 -.471E+01 -.471E+01 0.000E+00 -.371E+00 -.371E+00 0.000E+00 0.390E-03 0.390E-03 -.167E-12 0.117E+02 -.471E+02 -.795E+02 -.153E+02 0.615E+02 0.987E+02 0.364E+01 -.144E+02 -.192E+02 0.143E-02 0.225E-02 -.196E-02 0.117E+02 0.471E+02 0.795E+02 -.153E+02 -.615E+02 -.987E+02 0.364E+01 0.144E+02 0.192E+02 0.143E-02 -.225E-02 0.196E-02 -.117E+02 -.471E+02 0.795E+02 0.153E+02 0.615E+02 -.987E+02 -.364E+01 -.144E+02 0.192E+02 -.143E-02 0.225E-02 0.196E-02 -.117E+02 0.471E+02 -.795E+02 0.153E+02 -.615E+02 0.987E+02 -.364E+01 0.144E+02 -.192E+02 -.143E-02 -.225E-02 -.196E-02 0.471E+02 -.117E+02 0.795E+02 -.615E+02 0.153E+02 -.987E+02 0.144E+02 -.364E+01 0.192E+02 -.225E-02 -.143E-02 0.196E-02 0.471E+02 0.117E+02 -.795E+02 -.615E+02 -.153E+02 0.987E+02 0.144E+02 0.364E+01 -.192E+02 -.225E-02 0.143E-02 -.196E-02 -.471E+02 -.117E+02 -.795E+02 0.615E+02 0.153E+02 0.987E+02 -.144E+02 -.364E+01 -.192E+02 0.225E-02 -.143E-02 -.196E-02 -.471E+02 0.117E+02 0.795E+02 0.615E+02 -.153E+02 -.987E+02 -.144E+02 0.364E+01 0.192E+02 0.225E-02 0.143E-02 0.196E-02 ----------------------------------------------------------------------------------------------- -.113E-05 0.113E-05 0.570E-11 -.497E-13 -.195E-13 0.284E-13 -.178E-14 0.888E-15 0.000E+00 -.797E-13 0.243E-13 -.503E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54441 1.54441 -0.00000 -0.022413 -0.022413 -0.000000 3.98163 0.89282 5.02514 -0.022413 0.022413 -0.000000 0.89282 3.98163 1.67505 0.022413 -0.022413 -0.000000 3.33005 3.33005 3.35010 0.022413 0.022413 -0.000000 1.12920 0.67218 1.31011 0.017124 0.003736 -0.005901 3.56643 1.76505 3.71503 0.017124 -0.003736 0.005901 1.30803 3.10941 0.36494 -0.017124 0.003736 0.005901 3.74526 4.20227 4.66021 -0.017124 -0.003736 -0.005901 4.20227 3.74526 2.03998 -0.003736 -0.017124 0.005901 1.76505 3.56643 2.98516 -0.003736 0.017124 -0.005901 3.10941 1.30803 6.33525 0.003736 -0.017124 -0.005901 0.67218 1.12920 5.39008 0.003736 0.017124 0.005901 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1740936177 eV energy without entropy= -95.2053242299 energy(sigma->0) = -95.18450382 d Force = 0.1766429E-04[ 0.173E-04, 0.180E-04] d Energy = 0.4742155E-03-0.457E-03 d Force = 0.2513402E+00[ 0.251E+00, 0.251E+00] d Ewald =-0.9397109E+00 0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.1768622E-03 (-0.3972014E-02) number of electron 63.9999884 magnetization augmentation part 4.6732184 magnetization free energy = -0.951742749075E+02 energy without entropy= -0.952055114133E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2198923E-04 (-0.8285813E-04) number of electron 63.9999884 magnetization augmentation part 4.6732319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 1.3669 free energy = -0.951742968967E+02 energy without entropy= -0.952055356051E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 377 total energy-change (2. order) : 0.2865963E-04 (-0.2657407E-05) number of electron 63.9999884 magnetization augmentation part 4.6733564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 0.9908 2.2989 free energy = -0.951742682371E+02 energy without entropy= -0.952055080336E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) : 0.3139470E-05 (-0.1498467E-05) number of electron 63.9999884 magnetization augmentation part 4.6733564 magnetization free energy = -0.951742650976E+02 energy without entropy= -0.952055059033E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -86.9963 2 -86.9963 3 -86.9963 4 -86.9963 5 -72.9042 6 -72.9042 7 -72.9042 8 -72.9042 9 -72.9042 10 -72.9042 11 -72.9042 12 -72.9042 E-fermi : 0.6275 XC(G=0): -8.9166 alpha+bet : -9.7895 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.7331 2.00000 2 -17.7984 2.00000 3 -17.7984 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 88.01671 88.01671 88.01671 Ewald -807.30892 -807.30892 -801.19370 0.00000 -0.00000 -0.00000 Hartree 505.83206 505.83206 485.41654 -0.00000 -0.00000 -0.00000 E(xc) -299.76768 -299.76768 -299.61510 -0.00000 -0.00000 -0.00000 Local -653.64942 -653.64942 -632.66751 0.00000 0.00000 0.00000 n-local -68.97488 -68.92513 -69.05439 0.02205 0.00000 -0.00001 augment 35.84261 35.84261 35.58247 -0.00000 -0.00000 0.00000 Kinetic 1199.34580 1200.70570 1193.72203 -0.22121 -0.00005 0.00002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0411014 0.0411014 0.2070338 0.0000000 0.0000000 0.0000000 in kB 0.4136521 0.4136521 2.0836292 0.0000000 0.0000000 0.0000000 external PRESSURE = 0.9703111 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.021015 -0.006260 0.011599 0.67212 1.12948 5.39381 -0.021015 0.006260 -0.011599 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1742650976 eV energy without entropy= -95.2055059033 energy(sigma->0) = -95.18467870 d Force = 0.8963574E-04[-0.990E-04, 0.278E-03] d Energy = 0.1714799E-03-0.818E-04 d Force =-0.3421362E+00[-0.343E+00,-0.342E+00] d Ewald =-0.3248810E+00-0.173E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000171 1 .order -0.000166 -0.000328 -0.000003 (g-gl).g = 0.368E-03 g.g = 0.376E-03 gl.gl = 0.162E-02 g(Force) = 0.326E-03 g(Stress)= 0.506E-04 ortho =-0.894E-05 gamma = 0.22641 trial = 0.87474 opt step = 0.88416 (harmonic = 0.88416) maximal distance =0.00094533 next E = -95.174259 (d E = -0.00017) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 311 total energy-change (2. order) : 0.2626109E-05 (-0.1009926E-05) number of electron 63.9999884 magnetization augmentation part 4.6733428 magnetization free energy = -0.951742656110E+02 energy without entropy= -0.952055067613E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9965515E-07 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E(xc) -299.76804 -299.76804 -299.61603 -0.00000 0.00000 0.00000 Local -653.63904 -653.63904 -632.69591 0.00000 0.00000 -0.00000 n-local -68.95700 -68.90731 -69.04906 0.02205 0.00000 -0.00000 augment 35.84153 35.84153 35.58231 -0.00000 0.00000 0.00000 Kinetic 1199.34063 1200.70066 1193.72447 -0.22121 -0.00003 0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0496760 0.0496760 0.2110382 0.0000000 0.0000000 0.0000000 in kB 0.4999490 0.4999490 2.1239306 0.0000000 0.0000000 0.0000000 external PRESSURE = 1.0412762 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 159.20 direct lattice vectors reciprocal lattice vectors 4.872879788 -0.000000000 -0.000000000 0.205217457 -0.000000000 0.000000000 0.000000000 4.872879788 -0.000000000 0.000000000 0.205217457 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-.534E-12 -.244E-11 -.105E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54296 1.54296 -0.00000 0.004913 0.004913 0.000000 3.97940 0.89348 5.02830 0.004913 -0.004913 0.000000 0.89348 3.97940 1.67610 -0.004913 0.004913 0.000000 3.32992 3.32992 3.35220 -0.004913 -0.004913 0.000000 1.12948 0.67212 1.31055 0.006842 -0.020911 0.011278 3.56592 1.76432 3.71775 0.006842 0.020911 -0.011278 1.30696 3.10856 0.36555 -0.006842 -0.020911 -0.011278 3.74340 4.20076 4.66275 -0.006842 0.020911 0.011278 4.20076 3.74340 2.04165 0.020911 -0.006842 -0.011278 1.76432 3.56592 2.98665 0.020911 0.006842 0.011278 3.10856 1.30696 6.33885 -0.020911 -0.006842 0.011278 0.67212 1.12948 5.39385 -0.020911 0.006842 -0.011278 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000001 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1742657106 eV energy without entropy= -95.2055069508 energy(sigma->0) = -95.18467946 d Force =-0.8659330E-06[-0.666E-06,-0.107E-05] d Energy = 0.6130167E-06-0.148E-05 d Force =-0.3689896E-02[-0.369E-02,-0.369E-02] d Ewald =-0.3491121E-02-0.199E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.2746255E-03 (-0.2276743E-02) number of electron 63.9999877 magnetization augmentation part 4.6749800 magnetization free energy = -0.951745402365E+02 energy without entropy= -0.952057969018E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.1017993E-03 (-0.6146477E-04) number of electron 63.9999878 magnetization augmentation part 4.6730806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 1.3129 free energy = -0.951744384372E+02 energy without entropy= -0.952056999643E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.2599846E-04 (-0.5764077E-05) number of electron 63.9999878 magnetization augmentation part 4.6724093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 1.1246 1.8153 free energy = -0.951744124387E+02 energy without entropy= -0.952056744204E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) : 0.4647814E-05 (-0.1138442E-05) number of electron 63.9999878 magnetization augmentation part 4.6724093 magnetization free energy = -0.951744077909E+02 energy without entropy= -0.952056693685E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 (the norm of the test charge is 1.0000) 1 -87.0022 2 -87.0022 3 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.821 26.261 0.001 -0.000 0.001 0.002 -0.000 0.002 26.261 36.648 0.002 -0.000 0.002 0.003 -0.000 0.003 0.001 0.002 4.225 0.000 0.000 7.877 0.000 0.000 -0.000 -0.000 0.000 4.226 -0.000 0.000 7.878 -0.000 0.001 0.002 0.000 -0.000 4.225 0.000 -0.000 7.877 0.002 0.003 7.877 0.000 0.000 14.695 0.000 0.000 -0.000 -0.000 0.000 7.878 -0.000 0.000 14.698 -0.000 0.002 0.003 0.000 -0.000 7.877 0.000 -0.000 14.695 total augmentation occupancy for first ion, spin component: 1 13.351 -7.077 0.077 0.000 0.077 -0.028 0.000 -0.028 -7.077 3.889 -0.058 0.000 -0.058 0.019 0.000 0.019 0.077 -0.058 6.023 0.084 -0.031 -1.978 -0.030 0.011 0.000 0.000 0.084 6.251 -0.084 -0.030 -2.078 0.030 0.077 -0.058 -0.031 -0.084 6.023 0.011 0.030 -1.978 -0.028 0.019 -1.978 -0.030 0.011 0.671 0.011 -0.004 0.000 0.000 -0.030 -2.078 0.030 0.011 0.711 -0.011 -0.028 0.019 0.011 0.030 -1.978 -0.004 -0.011 0.671 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 87.97303 87.97303 87.97303 Ewald -807.35623 -807.35623 -800.49295 0.00000 -0.00000 -0.00000 Hartree 505.91220 505.91220 485.62904 -0.00000 -0.00000 -0.00000 E(xc) -299.75311 -299.75311 -299.59676 -0.00000 -0.00000 -0.00000 Local -653.66766 -653.66766 -633.49496 0.00000 -0.00000 0.00000 n-local -68.97903 -68.92897 -69.06081 0.02209 0.00001 -0.00001 augment 35.84410 35.84410 35.57363 0.00000 0.00000 0.00000 Kinetic 1199.36125 1200.71907 1193.51492 -0.22130 -0.00001 0.00002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0384871 0.0384871 0.0451279 0.0000000 0.0000000 0.0000000 in kB 0.3871496 0.3871496 0.4539509 0.0000000 0.0000000 0.0000000 external PRESSURE = 0.4094167 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 159.27 direct lattice vectors reciprocal lattice vectors 4.872513632 -0.000000000 -0.000000000 0.205232879 -0.000000000 0.000000000 0.000000000 4.872513632 -0.000000000 0.000000000 0.205232879 -0.000000000 -0.000000000 0.000000000 6.708740325 0.000000000 0.000000000 0.149059280 length of vectors 4.872513632 4.872513632 6.708740325 0.205232879 0.205232879 0.149059280 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.503E+01 -.503E+01 -.190E-06 0.463E+01 0.463E+01 0.142E-13 0.395E+00 0.395E+00 0.000E+00 -.395E-04 -.395E-04 0.985E-13 -.503E+01 0.503E+01 -.133E-11 0.463E+01 -.463E+01 0.355E-14 0.395E+00 -.395E+00 0.000E+00 -.395E-04 0.395E-04 0.242E-12 0.503E+01 -.503E+01 -.375E-12 -.463E+01 0.463E+01 -.284E-13 -.395E+00 0.395E+00 0.000E+00 0.395E-04 -.395E-04 -.131E-12 0.503E+01 0.503E+01 0.190E-06 -.463E+01 -.463E+01 -.213E-13 -.395E+00 -.395E+00 0.000E+00 0.395E-04 0.395E-04 -.276E-12 0.117E+02 -.470E+02 -.795E+02 -.152E+02 0.614E+02 0.988E+02 0.359E+01 -.144E+02 -.193E+02 -.586E-03 0.827E-03 0.635E-03 0.117E+02 0.470E+02 0.795E+02 -.152E+02 -.614E+02 -.988E+02 0.359E+01 0.144E+02 0.193E+02 -.586E-03 -.827E-03 -.635E-03 -.117E+02 -.470E+02 0.795E+02 0.152E+02 0.614E+02 -.988E+02 -.359E+01 -.144E+02 0.193E+02 0.586E-03 0.827E-03 -.635E-03 -.117E+02 0.470E+02 -.795E+02 0.152E+02 -.614E+02 0.988E+02 -.359E+01 0.144E+02 -.193E+02 0.586E-03 -.827E-03 0.635E-03 0.470E+02 -.117E+02 0.795E+02 -.614E+02 0.152E+02 -.988E+02 0.144E+02 -.359E+01 0.193E+02 -.827E-03 0.586E-03 -.635E-03 0.470E+02 0.117E+02 -.795E+02 -.614E+02 -.152E+02 0.988E+02 0.144E+02 0.359E+01 -.193E+02 -.827E-03 -.586E-03 0.635E-03 -.470E+02 -.117E+02 -.795E+02 0.614E+02 0.152E+02 0.988E+02 -.144E+02 -.359E+01 -.193E+02 0.827E-03 0.586E-03 0.635E-03 -.470E+02 0.117E+02 0.795E+02 0.614E+02 -.152E+02 -.988E+02 -.144E+02 0.359E+01 0.193E+02 0.827E-03 -.586E-03 -.635E-03 ----------------------------------------------------------------------------------------------- -.155E-05 0.155E-05 0.648E-11 -.711E-14 -.124E-13 0.284E-13 0.178E-14 -.355E-14 0.355E-14 -.128E-12 0.106E-12 -.528E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54249 1.54249 -0.00000 -0.002001 -0.002001 -0.000000 3.97874 0.89377 5.03156 -0.002001 0.002001 -0.000000 0.89377 3.97874 1.67719 0.002001 -0.002001 -0.000000 3.33003 3.33003 3.35437 0.002001 0.002001 -0.000000 1.12984 0.67173 1.31143 0.008260 -0.012522 -0.003874 3.56610 1.76452 3.72013 0.008260 0.012522 0.003874 1.30641 3.10799 0.36576 -0.008260 -0.012522 0.003874 3.74267 4.20078 4.66580 -0.008260 0.012522 -0.003874 4.20078 3.74267 2.04294 0.012522 -0.008260 0.003874 1.76452 3.56610 2.98861 0.012522 0.008260 -0.003874 3.10799 1.30641 6.34298 -0.012522 -0.008260 -0.003874 0.67173 1.12984 5.39731 -0.012522 0.008260 0.003874 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000002 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -95.1744077909 eV energy without entropy= -95.2056693685 energy(sigma->0) = -95.18482832 d Force = 0.6844491E-04[ 0.677E-04, 0.692E-04] d Energy = 0.1420802E-03-0.736E-04 d Force =-0.2058694E+00[-0.206E+00,-0.206E+00] d Ewald =-0.6026363E+00 0.397E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000142 1 .order -0.000145 -0.000198 -0.000091 (g-gl).g = 0.397E-03 g.g = 0.444E-03 gl.gl = 0.376E-03 g(Force) = 0.245E-03 g(Stress)= 0.199E-03 ortho = 0.431E-04 gamma = 1.05414 trial = 0.40504 opt step = 0.74972 (harmonic = 0.74972) maximal distance =0.00082750 next E = -95.174449 (d E = -0.00018) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 14.4 % volume of typ 2: 8.2 % total charge # of ion s p d tot ------------------------------------------ 1 0.623 0.984 0.514 2.121 2 0.623 0.984 0.514 2.122 3 0.623 0.984 0.514 2.122 4 0.623 0.984 0.514 2.121 5 1.233 2.998 0.006 4.236 6 1.233 2.998 0.006 4.237 7 1.233 2.998 0.006 4.237 8 1.233 2.998 0.006 4.236 9 1.237 2.985 0.006 4.227 10 1.237 2.985 0.006 4.228 11 1.237 2.985 0.006 4.228 12 1.237 2.985 0.006 4.227 -------------------------------------------------- tot 12.37 27.87 2.10 42.34 total amount of memory used by VASP MPI-rank0 59445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1260. kBytes fftplans : 5804. kBytes grid : 10312. kBytes one-center: 36. kBytes wavefun : 12033. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 37.036 User time (sec): 34.685 System time (sec): 2.351 Elapsed time (sec): 37.135 Maximum memory used (kb): 645040. Average memory used (kb): N/A Minor page faults: 80366 Major page faults: 0 Voluntary context switches: 492