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 23:54:11 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = (GeSi)4 modify job 998 PREC = Normal ENCUT = 310.294 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 1.22 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE Ge_d 03Jul2007 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 Ge_d 03Jul2007 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real-space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore, set LREAL=.FALSE. in the INCAR file. | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 8.93, 17.86] = [ 22.33, 89.30] Ry Optimized for a Real-space Cutoff 1.27 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 8.929 159.560 0.41E-03 0.42E-03 0.81E-07 0 7 8.929 115.863 0.41E-03 0.41E-03 0.79E-07 1 6 8.929 88.339 0.25E-03 0.79E-03 0.11E-06 1 6 8.929 48.592 0.24E-03 0.77E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 8.94, 18.04] = [ 22.37, 91.13] Ry Optimized for a Real-space Cutoff 1.61 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 8 8.938 8.936 0.38E-03 0.17E-03 0.41E-06 2 8 8.938 8.183 0.46E-03 0.25E-03 0.50E-06 0 9 8.938 62.777 0.89E-04 0.31E-04 0.69E-07 0 9 8.938 50.556 0.86E-04 0.30E-04 0.68E-07 1 8 8.938 38.422 0.12E-03 0.18E-03 0.16E-06 1 8 8.938 22.623 0.11E-03 0.17E-03 0.15E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0018 (will be added to EATOM!!) PAW_PBE Ge_d 03Jul2007 : energy of atom 2 EATOM=-2596.2402 kinetic energy error for atom= 0.0277 (will be added to EATOM!!) POSCAR: (GeSi)4 modify job 998 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 0.375 0.375 0.375- 3 2.37 4 2.37 5 2.37 7 2.37 2 0.875 0.375 0.875- 3 2.37 4 2.37 5 2.37 7 2.37 3 0.125 0.625 0.125- 1 2.37 2 2.37 6 2.37 8 2.37 4 0.125 0.125 0.625- 1 2.37 2 2.37 6 2.37 8 2.37 5 0.625 0.625 0.625- 1 2.37 2 2.37 6 2.37 8 2.37 6 0.375 0.875 0.875- 3 2.37 4 2.37 5 2.37 7 2.37 7 0.625 0.125 0.125- 1 2.37 2 2.37 6 2.37 8 2.37 8 0.875 0.875 0.375- 3 2.37 4 2.37 5 2.37 7 2.37 LATTYP: Found a simple cubic cell. ALAT = 5.4690948300 Lattice vectors: A1 = ( 5.4690948300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 5.4690948300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.4690948300) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . 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 cubic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is D_4 . Subroutine INISYM returns: Found 8 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 163.5861 direct lattice vectors reciprocal lattice vectors 5.469094830 0.000000000 0.000000000 0.182845614 0.000000000 0.000000000 0.000000000 5.469094830 0.000000000 0.000000000 0.182845614 0.000000000 0.000000000 0.000000000 5.469094830 0.000000000 0.000000000 0.182845614 length of vectors 5.469094830 5.469094830 5.469094830 0.182845614 0.182845614 0.182845614 position of ions in fractional coordinates (direct lattice) 0.375000000 0.375000000 0.375000000 0.875000000 0.375000000 0.875000000 0.125000000 0.625000000 0.125000000 0.125000000 0.125000000 0.625000000 0.625000000 0.625000000 0.625000000 0.375000000 0.875000000 0.875000000 0.625000000 0.125000000 0.125000000 0.875000000 0.875000000 0.375000000 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.060948538 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.060948538 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.060948538 0.000000000 0.000000000 0.333333333 Length of vectors 0.060948538 0.060948538 0.060948538 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 0.000000 0.000000 0.333333 2.000000 0.333333 0.333333 0.000000 4.000000 0.000000 0.333333 0.333333 8.000000 0.333333 0.333333 0.333333 8.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.060949 0.000000 0.000000 4.000000 0.000000 0.000000 0.060949 2.000000 0.060949 0.060949 0.000000 4.000000 0.000000 0.060949 0.060949 8.000000 0.060949 0.060949 0.060949 8.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 44 number of dos NEDOS = 301 number of ions NIONS = 8 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 13824 max r-space proj IRMAX = 1539 max aug-charges IRDMAX= 3041 dimension x,y,z NGX = 24 NGY = 24 NGZ = 24 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 48 support grid NGXF= 48 NGYF= 48 NGZF= 48 ions per type = 4 4 NGX,Y,Z is equivalent to a cutoff of 7.30, 7.30, 7.30 a.u. NGXF,Y,Z is equivalent to a cutoff of 14.59, 14.59, 14.59 a.u. SYSTEM = (GeSi)4 modify job 998 POSCAR = (GeSi)4 modify job 998 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 = 310.3 eV 22.81 Ry 4.78 a.u. 7.86 7.86 7.86*2*pi/ulx,y,z ENINI = 310.3 initial cutoff ENAUG = 531.4 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= -0.684E-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 72.61 Ionic Valenz ZVAL = 4.00 14.00 Atomic Wigner-Seitz radii RWIGS = 1.11 1.22 virtual crystal weights VCA = 1.00 1.00 NELECT = 72.0000 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 = 0.57E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 20.45 137.99 Fermi-wavevector in a.u.,A,eV,Ry = 1.245289 2.353255 21.099168 1.550745 Thomas-Fermi vector in A = 2.379518 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 8 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 : 310.29 volume of cell : 163.59 direct lattice vectors reciprocal lattice vectors 5.469094830 0.000000000 0.000000000 0.182845614 0.000000000 0.000000000 0.000000000 5.469094830 0.000000000 0.000000000 0.182845614 0.000000000 0.000000000 0.000000000 5.469094830 0.000000000 0.000000000 0.182845614 length of vectors 5.469094830 5.469094830 5.469094830 0.182845614 0.182845614 0.182845614 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.06094854 0.00000000 0.00000000 0.148 0.00000000 0.00000000 0.06094854 0.074 0.06094854 0.06094854 0.00000000 0.148 0.00000000 0.06094854 0.06094854 0.296 0.06094854 0.06094854 0.06094854 0.296 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.148 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.33333333 0.00000000 0.148 0.00000000 0.33333333 0.33333333 0.296 0.33333333 0.33333333 0.33333333 0.296 position of ions in fractional coordinates (direct lattice) 0.37500000 0.37500000 0.37500000 0.87500000 0.37500000 0.87500000 0.12500000 0.62500000 0.12500000 0.12500000 0.12500000 0.62500000 0.62500000 0.62500000 0.62500000 0.37500000 0.87500000 0.87500000 0.62500000 0.12500000 0.12500000 0.87500000 0.87500000 0.37500000 position of ions in cartesian coordinates (Angst): 2.05091056 2.05091056 2.05091056 4.78545798 2.05091056 4.78545798 0.68363685 3.41818427 0.68363685 0.68363685 0.68363685 3.41818427 3.41818427 3.41818427 3.41818427 2.05091056 4.78545798 4.78545798 3.41818427 0.68363685 0.68363685 4.78545798 4.78545798 2.05091056 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2007 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2028 k-point 3 : 0.0000 0.0000 0.3333 plane waves: 2028 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 2033 k-point 5 : 0.0000 0.3333 0.3333 plane waves: 2033 k-point 6 : 0.3333 0.3333 0.3333 plane waves: 2040 maximum and minimum number of plane-waves per node : 2040 2007 maximum number of plane-waves: 2040 maximum index in each direction: IXMAX= 7 IYMAX= 7 IZMAX= 7 IXMIN= -8 IYMIN= -8 IZMIN= -8 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 32 to avoid them WARNING: aliasing errors must be expected set NGY to 32 to avoid them WARNING: aliasing errors must be expected set NGZ to 32 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 36875. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1306. kBytes fftplans : 1025. kBytes grid : 2156. kBytes one-center: 124. kBytes wavefun : 2264. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 15 (NGX = 48 NGY = 48 NGZ = 48) gives a total of 3375 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 72.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1419 Maximum index for augmentation-charges 684 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.324 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.5966531E+03 (-0.2588083E+04) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3677.23764236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.99666596 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.01002566 eigenvalues EBANDS = -119.78520512 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 596.65314111 eV energy without entropy = 596.64311545 energy(sigma->0) = 596.64979922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5343186E+03 (-0.5183519E+03) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3677.23764236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.99666596 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.00091441 eigenvalues EBANDS = -654.09468864 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 62.33454633 eV energy without entropy = 62.33363193 energy(sigma->0) = 62.33424153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.9685072E+02 (-0.9512961E+02) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3677.23764236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.99666596 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.00539867 eigenvalues EBANDS = -750.94988805 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -34.51616882 eV energy without entropy = -34.52156749 energy(sigma->0) = -34.51796837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.5168319E+01 (-0.5144116E+01) number of electron 72.0000000 magnetization augmentation part 72.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3677.23764236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.99666596 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.00130731 eigenvalues EBANDS = -756.11411618 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.68448830 eV energy without entropy = -39.68579561 energy(sigma->0) = -39.68492407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.9768682E-01 (-0.9760378E-01) number of electron 71.9999167 magnetization augmentation part 32.7035630 magnetization Broyden mixing: rms(total) = 0.86245E+00 rms(broyden)= 0.86228E+00 rms(prec ) = 0.12357E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3677.23764236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 255.99666596 PAW double counting = 7698.95853325 -9368.43716125 entropy T*S EENTRO = 0.00130882 eigenvalues EBANDS = -756.21180451 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.78217512 eV energy without entropy = -39.78348395 energy(sigma->0) = -39.78261140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) : 0.4104718E+00 (-0.2534080E-01) number of electron 71.9999167 magnetization augmentation part 32.7316686 magnetization Broyden mixing: rms(total) = 0.51989E+00 rms(broyden)= 0.51988E+00 rms(prec ) = 0.73989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5029 2.5029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3677.30663356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 256.10523103 PAW double counting = 8911.31782150 -10586.12173869 entropy T*S EENTRO = 0.00150008 eigenvalues EBANDS = -750.51580864 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.37170332 eV energy without entropy = -39.37320340 energy(sigma->0) = -39.37220334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.1961944E+00 (-0.4329720E-01) number of electron 71.9999166 magnetization augmentation part 32.7692091 magnetization Broyden mixing: rms(total) = 0.36768E-01 rms(broyden)= 0.36761E-01 rms(prec ) = 0.66249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8560 1.2354 2.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3681.75077201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 256.46652071 PAW double counting = 11180.33152793 -12864.23298092 entropy T*S EENTRO = 0.00643391 eigenvalues EBANDS = -737.14416345 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.17550888 eV energy without entropy = -39.18194278 energy(sigma->0) = -39.17765351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5079622E-02 (-0.4056072E-02) number of electron 71.9999166 magnetization augmentation part 32.7615724 magnetization Broyden mixing: rms(total) = 0.24260E-01 rms(broyden)= 0.24260E-01 rms(prec ) = 0.31709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0656 2.6795 1.7586 1.7586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3683.43740222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 256.48994955 PAW double counting = 11192.65330125 -12877.28828653 entropy T*S EENTRO = 0.00632307 eigenvalues EBANDS = -734.75239859 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18058850 eV energy without entropy = -39.18691157 energy(sigma->0) = -39.18269619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2173336E-02 (-0.4652309E-03) number of electron 71.9999166 magnetization augmentation part 32.7628598 magnetization Broyden mixing: rms(total) = 0.11566E-01 rms(broyden)= 0.11566E-01 rms(prec ) = 0.13617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 2.3500 2.3500 1.1808 1.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3683.91196397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 256.51782309 PAW double counting = 11204.87321408 -12889.29585207 entropy T*S EENTRO = 0.00619214 eigenvalues EBANDS = -734.52010007 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18276183 eV energy without entropy = -39.18895398 energy(sigma->0) = -39.18482588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.2520682E-04 (-0.1248666E-04) number of electron 71.9999166 magnetization augmentation part 32.7627518 magnetization Broyden mixing: rms(total) = 0.67170E-02 rms(broyden)= 0.67170E-02 rms(prec ) = 0.80400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0444 2.8982 2.8982 0.9513 1.7370 1.7370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3683.78079590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 256.51653914 PAW double counting = 11175.16417639 -12859.46089551 entropy T*S EENTRO = 0.00617022 eigenvalues EBANDS = -734.77590635 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18278704 eV energy without entropy = -39.18895726 energy(sigma->0) = -39.18484378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1303910E-03 (-0.2311609E-04) number of electron 71.9999166 magnetization augmentation part 32.7624868 magnetization Broyden mixing: rms(total) = 0.18143E-02 rms(broyden)= 0.18142E-02 rms(prec ) = 0.23467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7924 2.9070 2.4234 1.7320 1.7320 0.9800 0.9800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3683.87189324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 256.52366168 PAW double counting = 11147.97587667 -12832.26431157 entropy T*S EENTRO = 0.00614067 eigenvalues EBANDS = -734.70031662 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18291743 eV energy without entropy = -39.18905810 energy(sigma->0) = -39.18496432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) : 0.3920886E-06 (-0.1014638E-05) number of electron 71.9999166 magnetization augmentation part 32.7624868 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 199.03220271 Ewald energy TEWEN = -5188.99469714 -Hartree energ DENC = -3683.91123495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 256.52416527 PAW double counting = 11156.75292115 -12841.06180133 entropy T*S EENTRO = 0.00614695 eigenvalues EBANDS = -734.64103910 atomic energy EATOM = 10797.11041940 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18291704 eV energy without entropy = -39.18906399 energy(sigma->0) = -39.18496602 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.9911 (the norm of the test charge is 1.0000) 1 -83.6069 2 -83.6069 3 -83.6069 4 -83.6069 5 -73.2722 6 -73.2722 7 -73.2722 8 -73.2722 E-fermi : 6.2360 XC(G=0): -9.8658 alpha+bet :-11.6303 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.8442 2.00000 2 -18.7845 2.00000 3 -18.7845 2.00000 4 -18.7813 2.00000 5 -18.6919 2.00000 6 -18.6912 2.00000 7 -18.6912 2.00000 8 -18.6601 2.00000 9 -18.6426 2.00000 10 -18.6140 2.00000 11 -18.6140 2.00000 12 -18.6119 2.00000 13 -18.5704 2.00000 14 -18.5628 2.00000 15 -18.5628 2.00000 16 -18.5344 2.00000 17 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9.4991 -0.00000 43 9.7789 -0.00000 44 9.8913 -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 18.454 25.746 0.000 -0.000 0.003 0.000 -0.000 0.005 25.746 35.925 0.000 -0.000 0.004 0.000 -0.000 0.008 0.000 0.000 4.184 0.001 0.000 7.796 0.001 0.000 -0.000 -0.000 0.001 4.184 -0.000 0.001 7.796 -0.000 0.003 0.004 0.000 -0.000 4.184 0.000 -0.000 7.796 0.000 0.000 7.796 0.001 0.000 14.539 0.002 0.000 -0.000 -0.000 0.001 7.796 -0.000 0.002 14.539 -0.000 0.005 0.008 0.000 -0.000 7.796 0.000 -0.000 14.539 total augmentation occupancy for first ion, spin component: 1 5.581 -2.104 0.000 0.000 -0.005 0.000 0.000 -0.001 -2.104 0.918 0.000 0.000 -0.004 0.000 0.000 0.006 0.000 -0.000 2.977 -0.026 0.000 -0.677 0.003 0.000 0.000 0.000 -0.026 2.974 0.000 0.003 -0.676 0.000 -0.005 -0.004 0.000 0.000 2.972 0.000 0.000 -0.676 0.000 0.000 -0.677 0.003 0.000 0.164 0.001 0.000 0.000 0.000 0.003 -0.676 0.000 0.001 0.164 0.000 -0.001 0.006 0.000 0.000 -0.676 0.000 0.000 0.164 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 199.03220 199.03220 199.03220 Ewald -1853.44063 -1853.44063 -1482.12111 -0.00000 -0.00000 -0.00000 Hartree 1112.17036 1112.17036 1459.63321 -0.00000 -0.00000 -0.00000 E(xc) -380.97015 -380.97015 -380.96920 -0.00000 0.00000 0.00000 Local -234.45801 -234.45801 -953.30651 -0.00000 0.00000 0.00000 n-local 271.29667 277.44186 274.42303 -2.75281 -3.61238 -1.86159 augment 481.20901 481.20901 481.19087 -0.00000 0.00000 0.00000 Kinetic 404.76092 411.41291 408.10902 -4.06159 -5.12390 -2.99228 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 5.9989752 5.9989752 5.9915101 0.0000000 0.0000000 -0.0000000 in kB 58.7545203 58.7545203 58.6814071 0.0000000 0.0000000 -0.0000000 external PRESSURE = 58.7301492 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 163.59 direct lattice vectors reciprocal lattice vectors 5.469094830 0.000000000 0.000000000 0.182845614 0.000000000 0.000000000 0.000000000 5.469094830 0.000000000 0.000000000 0.182845614 0.000000000 0.000000000 0.000000000 5.469094830 0.000000000 0.000000000 0.182845614 length of vectors 5.469094830 5.469094830 5.469094830 0.182845614 0.182845614 0.182845614 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.902E+02 0.351E-12 0.710E-12 -.908E+02 -.806E-14 -.401E-17 0.959E-01 0.000E+00 0.000E+00 -.228E-03 -.114E-13 -.273E-13 -.902E+02 -.243E-11 -.552E-12 0.908E+02 0.602E-14 0.160E-13 -.959E-01 -.278E-16 0.000E+00 0.228E-03 -.298E-13 0.521E-14 -.275E-12 0.902E+02 -.269E-13 0.000E+00 -.908E+02 0.142E-13 0.000E+00 0.959E-01 0.000E+00 -.393E-14 -.228E-03 0.354E-13 -.302E-12 -.902E+02 -.772E-13 0.000E+00 0.908E+02 -.711E-14 -.278E-16 -.959E-01 0.000E+00 -.106E-13 0.228E-03 -.931E-14 0.450E-11 0.316E+03 0.138E-10 -.853E-13 -.318E+03 -.568E-13 -.139E-16 0.110E+01 0.000E+00 -.905E-13 -.882E-02 -.931E-13 0.316E+03 0.226E-11 0.899E-12 -.318E+03 0.287E-13 0.595E-13 0.110E+01 0.000E+00 0.000E+00 -.882E-02 -.353E-14 -.851E-13 0.429E-11 -.316E+03 0.331E-11 -.568E-13 0.318E+03 -.568E-13 0.139E-16 -.110E+01 0.000E+00 -.376E-13 0.882E-02 0.417E-13 -.316E+03 0.378E-11 -.182E-11 0.318E+03 0.286E-13 0.278E-13 -.110E+01 0.000E+00 0.000E+00 0.882E-02 -.164E-13 -.937E-13 ----------------------------------------------------------------------------------------------- 0.113E-10 0.127E-11 0.163E-10 0.568E-13 0.855E-13 -.332E-14 0.000E+00 0.000E+00 0.000E+00 -.764E-13 -.383E-13 -.226E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.05091 2.05091 2.05091 -0.566643 0.000000 -0.000000 4.78546 2.05091 4.78546 0.566643 0.000000 -0.000000 0.68364 3.41818 0.68364 -0.000000 -0.566643 -0.000000 0.68364 0.68364 3.41818 -0.000000 0.566643 -0.000000 3.41818 3.41818 3.41818 -0.000000 -0.636068 0.000000 2.05091 4.78546 4.78546 -0.636068 0.000000 0.000000 3.41818 0.68364 0.68364 -0.000000 0.636068 0.000000 4.78546 4.78546 2.05091 0.636068 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.1829170389 eV energy without entropy= -39.1890639869 energy(sigma->0) = -39.18496602 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.6451817E+01 (-0.1354726E+02) number of electron 72.0000595 magnetization augmentation part 32.9353532 magnetization free energy = -0.456347347490E+02 energy without entropy= -0.456373756425E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.4580988E+01 (-0.1309238E+01) number of electron 72.0000593 magnetization augmentation part 32.7543357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0203 2.0203 free energy = -0.410537462508E+02 energy without entropy= -0.410555678371E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1623466E+01 (-0.3978721E+00) number of electron 72.0000593 magnetization augmentation part 32.7406487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 0.8574 2.0543 free energy = -0.394302802713E+02 energy without entropy= -0.394328903840E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) : 0.8458208E-01 (-0.3160326E-01) number of electron 72.0000595 magnetization augmentation part 32.7920235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7787 2.6848 1.1716 1.4797 free energy = -0.393456981922E+02 energy without entropy= -0.393480440506E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) : 0.1480440E-01 (-0.2208624E-02) number of electron 72.0000595 magnetization augmentation part 32.8072961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6479 2.6697 1.8198 1.1487 0.9534 free energy = -0.393308937967E+02 energy without entropy= -0.393332662397E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1262965E-03 (-0.2361663E-03) number of electron 72.0000595 magnetization augmentation part 32.8131358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7305 2.9203 2.2388 1.2358 1.2358 1.0221 free energy = -0.393307675002E+02 energy without entropy= -0.393331175764E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.7042920E-04 (-0.3789475E-04) number of electron 72.0000595 magnetization augmentation part 32.8153914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6361 2.7480 2.2436 0.9628 1.4329 1.2146 1.2146 free energy = -0.393308379294E+02 energy without entropy= -0.393331551455E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.4639141E-04 (-0.1388328E-04) number of electron 72.0000595 magnetization augmentation part 32.8139024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6493 2.6871 2.6871 1.7382 1.1662 1.1662 0.9726 1.1277 free energy = -0.393307915380E+02 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0.044637 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000004 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.3307927904 eV energy without entropy= -39.3331073463 energy(sigma->0) = -39.33156431 d Force = 0.8133964E-01[ 0.176E-01, 0.145E+00] d Energy = 0.1478758E+00-0.665E-01 d Force = 0.4737268E+02[ 0.440E+02, 0.507E+02] d Ewald =-0.1354693E+03 0.183E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.147876 1 .order -0.160707 -0.790546 0.469132 (g-gl).g = 0.791E+00 g.g = 0.791E+00 gl.gl = 0.000E+00 g(Force) = 0.140E+00 g(Stress)= 0.651E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.61308 (harmonic = 0.62758) maximal distance =0.01881274 next E = -39.422294 (d E = -0.23938) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.1069945E+01 (-0.1642350E+01) number of electron 71.9999928 magnetization augmentation part 32.7052099 magnetization free energy = -0.404007365799E+02 energy without entropy= -0.404072915113E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.7369093E+00 (-0.1823218E+00) number of electron 71.9999928 magnetization augmentation part 32.8088132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9408 1.9408 free energy = -0.396638273096E+02 energy without entropy= -0.396667183252E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.2299446E+00 (-0.4704107E-01) number of electron 71.9999928 magnetization augmentation part 32.8258124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 0.7266 1.9624 free energy = -0.394338827020E+02 energy without entropy= -0.394362956329E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) : 0.1304851E-01 (-0.4057349E-02) number of electron 71.9999928 magnetization augmentation part 32.8088507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7886 1.1574 1.5619 2.6464 free energy = -0.394208341926E+02 energy without entropy= -0.394233273985E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.2730834E-02 (-0.3488223E-03) number of electron 71.9999928 magnetization augmentation part 32.8021840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7299 2.6664 2.0291 1.0765 1.1476 free energy = -0.394181033589E+02 energy without entropy= -0.394205893005E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 748 total energy-change (2. order) :-0.3474828E-04 (-0.3687585E-04) number of electron 71.9999928 magnetization augmentation part 32.7995150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7376 2.8601 2.2762 1.0723 1.2398 1.2398 free energy = -0.394181381072E+02 energy without entropy= -0.394206382567E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.3062138E-05 (-0.3336108E-05) number of electron 71.9999928 magnetization augmentation part 32.7995150 magnetization free energy = 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-.222E-15 0.000E+00 0.298E-13 0.186E-12 0.120E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.07889 2.09640 2.09634 -0.280453 -0.000000 0.000000 4.90910 2.09640 4.89146 0.280453 0.000000 -0.000000 0.69880 3.47649 0.69878 0.000000 -0.280453 -0.000000 0.69880 0.71631 3.49390 0.000000 0.280453 0.000000 3.49400 3.47434 3.49390 0.000000 -0.249699 -0.000000 2.07674 4.89159 4.89146 -0.249699 -0.000000 0.000000 3.49400 0.71845 0.69878 0.000000 0.249699 0.000000 4.91125 4.89159 2.09634 0.249699 -0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4181411694 eV energy without entropy= -39.4206546871 energy(sigma->0) = -39.41897901 d Force =-0.1493989E-01[-0.234E-01,-0.648E-02] d Energy = 0.8734838E-01-0.102E+00 d Force =-0.1666541E+02[-0.171E+02,-0.162E+02] d Ewald = 0.5228661E+02-0.690E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.1473710E-01 (-0.2805964E-01) number of electron 71.9999848 magnetization augmentation part 32.7870482 magnetization free energy = -0.394328752062E+02 energy without entropy= -0.394356596521E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) : 0.1201725E-01 (-0.3002155E-02) number of electron 71.9999848 magnetization augmentation part 32.7989063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9639 1.9639 free energy = -0.394208579583E+02 energy without entropy= -0.394234793357E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3850090E-02 (-0.8439047E-03) number of electron 71.9999848 magnetization augmentation part 32.8009666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 0.7442 1.9771 free energy = -0.394170078688E+02 energy without entropy= -0.394195600170E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) : 0.2040699E-03 (-0.7328954E-04) number of electron 71.9999848 magnetization augmentation part 32.7986529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7944 2.6775 1.1754 1.5303 free energy = -0.394168037988E+02 energy without entropy= -0.394193690161E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3513132E-04 (-0.5767606E-05) number of electron 71.9999848 magnetization augmentation part 32.7978455 magnetization eigenvalues of (default 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-0.271563 -0.000000 0.000000 3.48788 0.71568 0.69756 -0.000000 0.271563 0.000000 4.90113 4.88303 2.09267 0.271563 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4167708829 eV energy without entropy= -39.4193371466 energy(sigma->0) = -39.41762630 d Force =-0.3129063E-02[-0.323E-02,-0.303E-02] d Energy =-0.1370286E-02-0.176E-02 d Force =-0.2222568E+01[-0.223E+01,-0.221E+01] d Ewald = 0.6726438E+01-0.895E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.3818227E-02 (-0.5095255E-02) number of electron 71.9999881 magnetization augmentation part 32.8027098 magnetization free energy = -0.394205868950E+02 energy without entropy= -0.394230510678E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) : 0.2132820E-02 (-0.5311055E-03) number of electron 71.9999881 magnetization augmentation part 32.7978528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9741 1.9741 free energy = -0.394184540747E+02 energy without entropy= -0.394209761845E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7023495E-03 (-0.1523609E-03) number of electron 71.9999881 magnetization augmentation part 32.7970299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 0.7403 1.9860 free energy = -0.394177517252E+02 energy without entropy= -0.394203025472E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.4387088E-04 (-0.1316655E-04) number of electron 71.9999881 magnetization augmentation part 32.7980147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7962 2.6861 1.1755 1.5269 free energy = -0.394177078543E+02 energy without entropy= -0.394202532393E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1260512E-04 (-0.8909771E-06) number of electron 71.9999881 magnetization augmentation part 32.7983432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6867 2.6537 1.8695 1.0242 1.1993 free energy = -0.394176952492E+02 energy without entropy= -0.394202412307E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) : 0.8068655E-06 (-0.1782703E-06) number of electron 71.9999881 magnetization augmentation part 32.7983432 magnetization free energy = -0.394176944423E+02 energy without entropy= -0.394202397113E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.9911 (the norm of the test charge is 1.0000) 1 -84.2906 2 -84.2906 3 -84.2906 4 -84.2906 5 -73.8434 6 -73.8434 7 -73.8434 8 -73.8434 E-fermi : 5.3559 XC(G=0): -9.5904 alpha+bet :-10.9230 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.3673 2.00000 2 -19.3185 2.00000 3 -19.3185 2.00000 4 -19.3150 2.00000 5 -19.2459 2.00000 6 -19.2453 2.00000 7 -19.2453 2.00000 8 -19.2202 2.00000 9 -19.2064 2.00000 10 -19.1831 2.00000 11 -19.1831 2.00000 12 -19.1818 2.00000 13 -19.1488 2.00000 14 -19.1447 2.00000 15 -19.1447 2.00000 16 -19.1235 2.00000 17 -19.0960 2.00000 18 -19.0960 2.00000 19 -19.0925 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-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 18.526 25.847 -0.000 -0.000 0.002 -0.000 -0.000 0.003 25.847 36.067 -0.000 -0.000 0.002 -0.000 -0.000 0.005 -0.000 -0.000 4.192 0.000 -0.000 7.812 0.001 -0.000 -0.000 -0.000 0.000 4.192 -0.000 0.001 7.812 -0.000 0.002 0.002 -0.000 -0.000 4.192 -0.000 -0.000 7.812 -0.000 -0.000 7.812 0.001 -0.000 14.570 0.001 -0.000 -0.000 -0.000 0.001 7.812 -0.000 0.001 14.569 -0.000 0.003 0.005 -0.000 -0.000 7.812 -0.000 -0.000 14.569 total augmentation occupancy for first ion, spin component: 1 5.214 -1.898 0.000 0.000 -0.041 0.000 0.000 0.010 -1.898 0.818 0.000 0.000 0.019 -0.000 0.000 -0.002 0.000 0.000 2.809 -0.060 0.000 -0.629 0.015 0.000 0.000 0.000 -0.060 2.834 -0.000 0.015 -0.637 0.000 -0.041 0.019 0.000 -0.000 2.833 0.000 0.000 -0.637 0.000 0.000 -0.629 0.015 0.000 0.150 -0.003 0.000 0.000 0.000 0.015 -0.637 0.000 -0.003 0.152 -0.000 0.010 -0.002 0.000 0.000 -0.637 0.000 -0.000 0.152 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 186.92728 186.92728 186.92728 Ewald -1809.11471 -1809.11471 -1491.47561 -0.00000 -0.00000 0.00000 Hartree 1137.45978 1137.45978 1442.02127 -0.00000 -0.00000 -0.00000 E(xc) -379.74522 -379.74522 -379.76639 -0.00000 0.00000 0.00000 Local -287.85700 -287.85700 -910.12252 0.00000 0.00000 0.00000 n-local 265.34090 271.30804 268.33398 -2.68785 -3.50093 -1.83089 augment 481.33642 481.33642 481.33997 0.00000 0.00000 0.00000 Kinetic 398.93584 405.85308 402.47230 -4.07890 -5.13111 -3.01382 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.2745099 -0.2745099 -0.2697143 0.0000000 0.0000000 -0.0000000 in kB -2.5250590 -2.5250590 -2.4809470 0.0000000 0.0000000 -0.0000000 external PRESSURE = -2.5103550 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 174.18 direct lattice vectors reciprocal lattice vectors 5.584737162 0.000000000 -0.000000000 0.179059456 -0.000000000 0.000000000 0.000000000 5.584737162 0.000000000 -0.000000000 0.179059456 -0.000000000 -0.000000000 0.000000000 5.584593259 0.000000000 -0.000000000 0.179064070 length of vectors 5.584737162 5.584737162 5.584593259 0.179059456 0.179059456 0.179064070 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.853E+02 0.121E-06 -.127E-05 -.858E+02 -.888E-15 -.184E-17 0.187E+00 -.279E-16 0.000E+00 0.450E-03 -.451E-13 -.102E-14 -.853E+02 0.121E-06 0.127E-05 0.858E+02 -.178E-13 0.795E-14 -.187E+00 -.108E-18 0.000E+00 -.450E-03 -.299E-13 -.232E-13 -.121E-06 0.853E+02 -.127E-05 0.284E-13 -.858E+02 -.711E-14 -.107E-18 0.187E+00 0.000E+00 0.278E-13 0.450E-03 0.413E-14 -.121E-06 -.853E+02 0.127E-05 -.284E-13 0.858E+02 0.142E-13 -.279E-16 -.187E+00 0.000E+00 -.577E-15 -.450E-03 -.214E-13 0.185E-06 0.289E+03 -.563E-04 0.284E-13 -.290E+03 0.568E-13 0.415E-16 0.636E+00 0.000E+00 0.513E-13 -.362E-03 0.537E-13 0.289E+03 -.185E-06 -.563E-04 -.290E+03 0.571E-13 -.278E-13 0.636E+00 -.119E-18 0.000E+00 -.362E-03 0.253E-13 -.193E-12 0.185E-06 -.289E+03 0.563E-04 0.000E+00 0.290E+03 0.000E+00 0.138E-16 -.636E+00 0.000E+00 0.866E-14 0.362E-03 0.246E-13 -.289E+03 -.185E-06 0.563E-04 0.290E+03 -.657E-16 -.284E-13 -.636E+00 0.276E-16 0.000E+00 0.362E-03 0.311E-12 0.333E-12 ----------------------------------------------------------------------------------------------- 0.130E-06 -.130E-06 0.211E-11 -.568E-13 -.657E-16 0.157E-13 -.111E-15 -.834E-16 0.000E+00 -.435E-13 0.494E-12 0.177E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.07757 2.09428 2.09422 -0.294019 -0.000000 0.000000 4.90336 2.09428 4.88652 0.294019 0.000000 -0.000000 0.69809 3.47375 0.69807 0.000000 -0.294019 -0.000000 0.69809 0.71480 3.49037 0.000000 0.294019 0.000000 3.49046 3.47170 3.49037 0.000000 -0.256050 -0.000000 2.07552 4.88665 4.88652 -0.256050 0.000000 0.000000 3.49046 0.71685 0.69807 0.000000 0.256050 0.000000 4.90540 4.88665 2.09422 0.256050 -0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4176944423 eV energy without entropy= -39.4202397113 energy(sigma->0) = -39.41854287 d Force = 0.1348402E-02[ 0.133E-02, 0.137E-02] d Energy = 0.9235595E-03 0.425E-03 d Force = 0.9428492E+00[ 0.941E+00, 0.944E+00] d Ewald =-0.2840955E+01 0.378E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.1691599E-02 (-0.2385916E-02) number of electron 71.9999904 magnetization augmentation part 32.8021204 magnetization free energy = -0.394193868480E+02 energy without entropy= -0.394218617551E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) : 0.9915345E-03 (-0.2508210E-03) number of electron 71.9999904 magnetization augmentation part 32.7987445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9692 1.9692 free energy = -0.394183953134E+02 energy without entropy= -0.394209095492E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3248937E-03 (-0.7132606E-04) number of electron 71.9999904 magnetization augmentation part 32.7981523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 0.7419 1.9815 free energy = -0.394180704198E+02 energy without entropy= -0.394206036651E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) : 0.2141936E-04 (-0.6096817E-05) number of electron 71.9999904 magnetization augmentation part 32.7988248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8011 2.7073 1.1630 1.5331 free energy = -0.394180490004E+02 energy without entropy= -0.394205786047E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) 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----------------------------------------------------------------------------------------------- 0.852E+02 0.100E-06 -.129E-05 -.857E+02 -.243E-14 -.359E-16 0.190E+00 0.554E-16 0.000E+00 -.382E-03 0.829E-14 0.219E-13 -.852E+02 0.100E-06 0.129E-05 0.857E+02 -.900E-14 0.152E-13 -.190E+00 -.279E-16 0.000E+00 0.382E-03 -.164E-14 -.213E-13 -.100E-06 0.852E+02 -.129E-05 0.000E+00 -.857E+02 0.142E-13 -.140E-16 0.190E+00 0.000E+00 0.463E-13 -.382E-03 -.151E-13 -.100E-06 -.852E+02 0.129E-05 0.284E-13 0.857E+02 -.711E-14 -.140E-16 -.190E+00 0.000E+00 0.293E-13 0.382E-03 0.208E-14 0.202E-06 0.289E+03 -.567E-04 -.284E-13 -.290E+03 0.853E-13 -.119E-18 0.625E+00 0.000E+00 -.233E-12 -.996E-03 -.250E-12 0.289E+03 -.202E-06 -.567E-04 -.290E+03 0.564E-13 -.859E-13 0.625E+00 0.276E-16 0.000E+00 -.996E-03 -.278E-13 0.442E-13 0.202E-06 -.289E+03 0.567E-04 -.284E-13 0.290E+03 0.284E-13 0.276E-16 -.625E+00 0.000E+00 -.188E-12 0.996E-03 -.585E-13 -.289E+03 -.202E-06 0.567E-04 0.290E+03 0.411E-15 -.282E-13 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4180421610 eV energy without entropy= -39.4205718869 energy(sigma->0) = -39.41888540 d Force = 0.8969006E-03[ 0.885E-03, 0.909E-03] d Energy = 0.3477186E-03 0.549E-03 d Force = 0.6431219E+00[ 0.642E+00, 0.644E+00] d Ewald =-0.1941933E+01 0.259E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.2034607E-03 (-0.2699445E-03) number of electron 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-1807.71835 -1807.71835 -1491.67567 0.00000 -0.00000 0.00000 Hartree 1138.26095 1138.26095 1441.52771 -0.00000 -0.00000 -0.00000 E(xc) -379.70430 -379.70430 -379.72605 0.00000 0.00000 -0.00000 Local -289.55505 -289.55505 -908.93032 -0.00000 -0.00000 0.00000 n-local 265.00705 270.97015 267.99854 -2.68598 -3.49765 -1.83002 augment 481.35554 481.35554 481.35942 0.00000 0.00000 -0.00000 Kinetic 398.76468 405.68893 402.30495 -4.07971 -5.13171 -3.01472 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.5969393 -0.5969393 -0.5925561 0.0000000 0.0000000 0.0000000 in kB -5.4797867 -5.4797867 -5.4395503 0.0000000 0.0000000 0.0000000 external PRESSURE = -5.4663746 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 174.53 direct lattice vectors reciprocal lattice vectors 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0.285080 0.000000 3.49282 3.47346 3.49273 0.000000 -0.245809 -0.000000 2.07633 4.88995 4.88982 -0.245809 -0.000000 0.000000 3.49282 0.71792 0.69855 -0.000000 0.245809 0.000000 4.90931 4.88995 2.09564 0.245809 -0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4181031645 eV energy without entropy= -39.4206273031 energy(sigma->0) = -39.41894454 d Force = 0.2951710E-03[ 0.294E-03, 0.296E-03] d Energy = 0.6100350E-04 0.234E-03 d Force = 0.2152012E+00[ 0.215E+00, 0.215E+00] d Ewald =-0.6507132E+00 0.866E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2695449E-01 (-0.3004097E+00) number of electron 71.9999918 magnetization augmentation part 32.7826066 magnetization free energy = -0.394450608839E+02 energy without entropy= -0.394504741350E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.4373158E-02 (-0.8447184E-02) number of electron 71.9999918 magnetization augmentation part 32.8014384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6743 1.6743 free energy = -0.394406877261E+02 energy without entropy= -0.394451774844E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) : 0.3687775E-02 (-0.1015245E-02) number of electron 71.9999918 magnetization augmentation part 32.8036599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 0.9028 2.0291 free energy = -0.394369999509E+02 energy without entropy= -0.394412254895E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.2179120E-03 (-0.1006810E-03) number of electron 71.9999918 magnetization augmentation part 32.8014514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 2.4803 1.2211 1.2211 free energy = -0.394367820389E+02 energy without entropy= -0.394410420220E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4566266E-04 (-0.1073020E-04) number of electron 71.9999918 magnetization augmentation part 32.8006196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6442 2.6457 1.9346 0.9983 0.9983 free energy = -0.394367363763E+02 energy without entropy= -0.394410023281E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 6) 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7.0731 -0.00000 40 7.2967 -0.00000 41 8.8308 -0.00000 42 8.8441 -0.00000 43 8.9740 -0.00000 44 9.1131 -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 18.525 25.846 -0.000 0.000 0.001 -0.000 0.000 0.003 25.846 36.065 -0.000 0.000 0.002 -0.000 0.000 0.003 -0.000 -0.000 4.192 0.000 0.000 7.813 0.001 0.000 0.000 0.000 0.000 4.192 -0.000 0.001 7.813 -0.000 0.001 0.002 0.000 -0.000 4.192 0.000 -0.000 7.813 -0.000 -0.000 7.813 0.001 0.000 14.571 0.001 0.000 0.000 0.000 0.001 7.813 -0.000 0.001 14.571 -0.000 0.003 0.003 0.000 -0.000 7.813 0.000 -0.000 14.571 total augmentation occupancy for first ion, spin component: 1 5.301 -1.946 0.000 0.000 -0.074 0.000 0.000 0.021 -1.946 0.841 -0.000 0.000 0.035 0.000 0.000 -0.007 0.000 0.000 2.833 -0.092 0.000 -0.636 0.025 0.000 0.000 -0.000 -0.092 2.880 -0.000 0.025 -0.651 0.000 -0.074 0.035 0.000 -0.000 2.872 0.000 0.000 -0.649 0.000 0.000 -0.636 0.025 0.000 0.152 -0.006 0.000 0.000 0.000 0.025 -0.651 0.000 -0.006 0.156 -0.000 0.021 -0.007 0.000 0.000 -0.649 0.000 -0.000 0.156 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 187.53023 187.53023 187.53023 Ewald -1807.17831 -1807.17831 -1520.38958 -0.00000 -0.00000 0.00000 Hartree 1138.43845 1138.43845 1418.29173 -0.00000 -0.00000 -0.00000 E(xc) -379.82353 -379.82353 -379.86089 -0.00000 -0.00000 -0.00000 Local -291.40757 -291.40757 -858.18496 -0.00000 -0.00000 -0.00000 n-local 265.50383 271.48044 268.57716 -2.70135 -3.50756 -1.83492 augment 481.33495 481.33495 481.35877 0.00000 0.00000 0.00000 Kinetic 399.17454 406.06577 402.77344 -4.08450 -5.13551 -3.01694 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0065114 0.0065114 0.0958983 0.0000000 0.0000000 0.0000000 in kB 0.0600880 0.0600880 0.8849588 0.0000000 0.0000000 0.0000000 external PRESSURE = 0.3350449 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 173.62 direct lattice vectors reciprocal lattice vectors 5.578705157 -0.000000000 -0.000000000 0.179253065 -0.000000000 0.000000000 -0.000000000 5.578705157 0.000000000 -0.000000000 0.179253065 -0.000000000 -0.000000000 0.000000000 5.578681972 0.000000000 -0.000000000 0.179253810 length of vectors 5.578705157 5.578705157 5.578681972 0.179253065 0.179253065 0.179253810 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.842E+02 0.299E-06 -.177E-05 -.847E+02 -.189E-14 -.505E-16 0.437E+00 -.117E-18 0.000E+00 -.398E-03 0.163E-13 0.566E-13 -.842E+02 0.299E-06 0.177E-05 0.847E+02 -.151E-13 0.867E-14 -.437E+00 -.114E-18 0.000E+00 0.398E-03 0.221E-13 -.945E-13 -.299E-06 0.842E+02 -.177E-05 -.213E-13 -.847E+02 0.711E-14 0.138E-16 0.437E+00 0.000E+00 0.249E-13 -.398E-03 0.175E-13 -.299E-06 -.842E+02 0.177E-05 -.142E-13 0.847E+02 0.000E+00 0.138E-16 -.437E+00 0.000E+00 0.675E-14 0.398E-03 -.859E-14 0.148E-05 0.281E+03 -.669E-04 0.284E-13 -.281E+03 0.000E+00 0.137E-16 0.550E+00 0.000E+00 0.959E-13 -.216E-02 -.325E-13 0.281E+03 -.148E-05 -.669E-04 -.281E+03 0.565E-13 -.244E-13 0.550E+00 0.276E-16 0.000E+00 -.216E-02 -.516E-13 -.515E-12 0.148E-05 -.281E+03 0.669E-04 -.853E-13 0.281E+03 0.000E+00 0.415E-16 -.550E+00 0.000E+00 -.413E-13 0.216E-02 0.658E-13 -.281E+03 -.148E-05 0.669E-04 0.281E+03 0.614E-15 0.286E-13 -.550E+00 -.130E-18 0.000E+00 0.216E-02 0.309E-13 0.557E-12 ----------------------------------------------------------------------------------------------- 0.236E-05 -.236E-05 -.174E-10 0.000E+00 -.562E-13 0.200E-13 -.111E-15 0.222E-15 0.000E+00 0.222E-13 0.525E-13 0.464E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.06098 2.09201 2.09201 -0.066057 -0.000000 0.000000 4.91240 2.09201 4.88135 0.066057 -0.000000 -0.000000 0.69734 3.45566 0.69734 0.000000 -0.066057 -0.000000 0.69734 0.72837 3.48668 -0.000000 0.066057 0.000000 3.48669 3.45515 3.48668 -0.000000 -0.065411 -0.000000 2.06047 4.88137 4.88135 -0.065411 -0.000000 0.000000 3.48669 0.72888 0.69734 -0.000000 0.065411 0.000000 4.91291 4.88137 2.09201 0.065411 -0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000002 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4367389403 eV energy without entropy= -39.4410077118 energy(sigma->0) = -39.43816186 d Force = 0.1730908E-01[ 0.685E-02, 0.278E-01] d Energy = 0.1863578E-01-0.133E-02 d Force = 0.1865638E+02[ 0.184E+02, 0.189E+02] d Ewald = 0.2763382E+02-0.898E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018636 1 .order -0.018806 -0.030941 -0.006671 (g-gl).g = 0.370E-01 g.g = 0.338E-01 gl.gl = 0.791E+00 g(Force) = 0.273E-01 g(Stress)= 0.642E-02 ortho =-0.326E-02 gamma = 0.04682 trial = 0.92072 opt step = 1.18831 (harmonic = 1.17379) maximal distance =0.01786380 next E = -39.437704 (d E = -0.01960) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1662884E-02 (-0.2564253E-01) number of electron 71.9999909 magnetization augmentation part 32.7949117 magnetization free energy = -0.394383992600E+02 energy without entropy= -0.394437626790E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.3549705E-03 (-0.7576701E-03) number of electron 71.9999909 magnetization augmentation part 32.8008389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 1.6614 free energy = -0.394380442895E+02 energy without entropy= -0.394433660544E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3069897E-03 (-0.8199091E-04) number of electron 71.9999909 magnetization augmentation part 32.8013030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 0.9028 2.0350 free energy = -0.394377372997E+02 energy without entropy= -0.394430256996E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) : 0.1579674E-04 (-0.8138393E-05) number of electron 71.9999909 magnetization augmentation part 32.8006723 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-------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.8350260E-05 (-0.1299154E-03) number of electron 71.9999910 magnetization augmentation part 32.8007208 magnetization free energy = -0.394377131527E+02 energy without entropy= -0.394429922779E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) : 0.1771052E-05 (-0.3787539E-05) number of electron 71.9999910 magnetization augmentation part 32.8007208 magnetization free energy = -0.394377113817E+02 energy without entropy= -0.394429931640E+02 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8.8436 -0.00000 42 8.8566 -0.00000 43 8.9855 -0.00000 44 9.1267 -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 18.524 25.844 -0.000 -0.000 0.001 -0.000 -0.000 0.002 25.844 36.063 -0.000 -0.000 0.002 -0.000 -0.000 0.003 -0.000 -0.000 4.192 0.000 0.000 7.813 0.001 0.000 -0.000 -0.000 0.000 4.192 0.000 0.001 7.813 0.000 0.001 0.002 0.000 0.000 4.192 0.000 0.000 7.813 -0.000 -0.000 7.813 0.001 0.000 14.571 0.001 0.000 -0.000 -0.000 0.001 7.813 0.000 0.001 14.571 0.000 0.002 0.003 0.000 0.000 7.813 0.000 0.000 14.571 total augmentation occupancy for first ion, spin component: 1 5.328 -1.961 0.000 0.000 -0.082 0.000 0.000 0.023 -1.961 0.848 -0.000 0.000 0.039 0.000 0.000 -0.008 0.000 0.000 2.841 -0.100 0.000 -0.638 0.028 0.000 0.000 0.000 -0.100 2.895 -0.000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0814327 0.0814327 0.1790803 0.0000000 0.0000000 0.0000000 in kB 0.7525819 0.7525819 1.6550188 0.0000000 0.0000000 0.0000000 external PRESSURE = 1.0533942 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 173.36 direct lattice vectors reciprocal lattice vectors 5.575940788 -0.000000000 -0.000000000 0.179341933 -0.000000000 0.000000000 -0.000000000 5.575940788 0.000000000 -0.000000000 0.179341933 -0.000000000 -0.000000000 0.000000000 5.575952953 0.000000000 -0.000000000 0.179341542 length of vectors 5.575940788 5.575940788 5.575952953 0.179341933 0.179341933 0.179341542 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.839E+02 0.339E-06 -.177E-05 -.844E+02 -.151E-13 0.142E-13 0.504E+00 0.276E-16 0.000E+00 0.332E-03 -.286E-12 -.397E-12 -.839E+02 0.339E-06 0.177E-05 0.844E+02 -.880E-14 -.578E-14 -.504E+00 -.279E-16 0.000E+00 -.332E-03 -.519E-12 0.670E-12 -.339E-06 0.839E+02 -.177E-05 0.142E-13 -.844E+02 -.142E-13 -.140E-16 0.504E+00 0.000E+00 -.171E-13 0.332E-03 0.110E-12 -.339E-06 -.839E+02 0.177E-05 0.711E-14 0.844E+02 0.213E-13 0.138E-16 -.504E+00 0.000E+00 0.144E-12 -.332E-03 0.137E-12 0.187E-05 0.278E+03 -.645E-04 -.284E-13 -.279E+03 0.000E+00 -.140E-16 0.517E+00 0.000E+00 0.328E-13 -.119E-02 -.500E-12 0.278E+03 -.187E-05 -.645E-04 -.279E+03 -.283E-13 0.300E-13 0.517E+00 -.140E-18 0.000E+00 -.119E-02 0.217E-11 -.329E-11 0.187E-05 -.278E+03 0.645E-04 -.284E-13 0.279E+03 0.000E+00 -.140E-16 -.517E+00 0.000E+00 -.147E-12 0.119E-02 -.797E-12 -.278E+03 -.187E-05 0.645E-04 0.279E+03 -.282E-13 -.281E-13 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4377174622 eV energy without entropy= -39.4430090191 energy(sigma->0) = -39.43948131 d Force = 0.1873819E-04[ 0.153E-04, 0.222E-04] d Energy = 0.6080490E-05 0.127E-04 d Force = 0.2223162E+00[ 0.222E+00, 0.222E+00] d Ewald = 0.3315859E+00-0.109E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.8055540E-06 (-0.7705931E-05) number of electron 71.9999909 magnetization augmentation part 32.8002559 magnetization free energy = -0.394377193262E+02 energy without entropy= -0.394430134474E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 288 total energy-change (2. order) : 0.4479989E-07 (-0.2762918E-06) number of electron 71.9999909 magnetization augmentation part 32.8002559 magnetization free energy = -0.394377192814E+02 energy without entropy= -0.394430130662E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.9911 (the norm of the test charge is 1.0000) 1 -84.2534 2 -84.2534 3 -84.2534 4 -84.2534 5 -73.7789 6 -73.7789 7 -73.7789 8 -73.7789 E-fermi : 5.5328 XC(G=0): -9.6114 alpha+bet :-10.9748 k-point 1 : 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-0.00000 E(xc) -379.85703 -379.85703 -379.89864 0.00000 0.00000 0.00000 Local -291.82323 -291.82323 -843.97612 -0.00000 -0.00000 -0.00000 n-local 265.58461 271.58816 268.71631 -2.70574 -3.51015 -1.83624 augment 481.32056 481.32056 481.35315 -0.00000 -0.00000 0.00000 Kinetic 399.29334 406.15353 402.93104 -4.08601 -5.13687 -3.01777 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.1420760 0.1420760 0.2399251 0.0000000 0.0000000 0.0000000 in kB 1.3130680 1.3130680 2.2173899 0.0000000 0.0000000 0.0000000 external PRESSURE = 1.6145087 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 173.36 direct lattice vectors reciprocal lattice vectors 5.575892362 -0.000000000 -0.000000000 0.179343491 -0.000000000 0.000000000 -0.000000000 5.575892362 0.000000000 -0.000000000 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0.73202 0.69699 0.000000 0.016154 0.000000 4.91394 4.87891 2.09096 0.016154 -0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000003 -0.000003 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4377192814 eV energy without entropy= -39.4430130662 energy(sigma->0) = -39.43948388 d Force = 0.6009716E-05[ 0.579E-05, 0.623E-05] d Energy = 0.1819224E-05 0.419E-05 d Force = 0.9050038E-01[ 0.905E-01, 0.905E-01] d Ewald = 0.1349929E+00-0.445E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 288 total energy-change (2. order) :-0.3185050E-06 (-0.5400812E-06) number of electron 71.9999909 magnetization augmentation part 32.8002251 magnetization free energy = -0.394377196447E+02 energy without entropy= -0.394430140955E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9320684E-07 (-0.1558262E-06) number of electron 71.9999909 magnetization augmentation part 32.8002251 magnetization free energy = -0.394377197379E+02 energy without entropy= -0.394430138720E+02 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 187.81422 187.81422 187.81422 Ewald -1807.07457 -1807.07457 -1528.48770 0.00000 -0.00000 0.00000 Hartree 1138.45649 1138.45649 1411.72481 -0.00000 -0.00000 -0.00000 E(xc) -379.85580 -379.85580 -379.89746 -0.00000 0.00000 -0.00000 Local -291.82489 -291.82489 -843.91076 -0.00000 -0.00000 0.00000 n-local 265.59548 271.59898 268.72727 -2.70576 -3.51019 -1.83626 augment 481.33006 481.33006 481.36240 0.00000 -0.00000 0.00000 Kinetic 399.29353 406.15381 402.93140 -4.08604 -5.13692 -3.01779 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.1663967 0.1663967 0.2641855 0.0000000 0.0000000 0.0000000 in kB 1.5378501 1.5378501 2.4416212 0.0000000 0.0000000 0.0000000 external PRESSURE = 1.8391071 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 173.36 direct lattice vectors reciprocal lattice vectors 5.575879853 -0.000000000 -0.000000000 0.179343893 -0.000000000 0.000000000 -0.000000000 5.575879853 0.000000000 -0.000000000 0.179343893 -0.000000000 -0.000000000 0.000000000 5.575892798 0.000000000 -0.000000000 0.179343477 length of vectors 5.575879853 5.575879853 5.575892798 0.179343893 0.179343893 0.179343477 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.839E+02 0.340E-06 -.177E-05 -.844E+02 0.710E-14 -.213E-13 0.506E+00 -.279E-16 0.000E+00 0.188E-03 0.213E-13 -.571E-12 -.839E+02 0.340E-06 0.177E-05 0.844E+02 -.157E-14 0.877E-15 -.506E+00 -.279E-16 0.000E+00 -.188E-03 -.160E-13 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----------------------------------------------------------------------------------- 2.05595 2.09095 2.09096 -0.006908 -0.000000 0.000000 4.91390 2.09095 4.87891 0.006908 -0.000000 -0.000000 0.69698 3.44992 0.69699 0.000000 -0.006908 -0.000000 0.69698 0.73199 3.48493 0.000000 0.006908 0.000000 3.48492 3.44987 3.48493 0.000000 -0.014093 -0.000000 2.05590 4.87889 4.87891 -0.014093 -0.000000 0.000000 3.48492 0.73204 0.69699 0.000000 0.014093 0.000000 4.91395 4.87889 2.09096 0.014093 -0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000003 -0.000003 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4377197379 eV energy without entropy= -39.4430138720 energy(sigma->0) = -39.43948445 d Force = 0.1431502E-05[ 0.137E-05, 0.150E-05] d Energy = 0.4565118E-06 0.975E-06 d Force = 0.2337514E-01[ 0.234E-01, 0.234E-01] d Ewald = 0.3486801E-01-0.115E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) :-0.5913002E-02 (-0.1261181E-01) number of electron 71.9999968 magnetization augmentation part 32.8084534 magnetization free energy = -0.394436326467E+02 energy without entropy= -0.394487507846E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4259779E-02 (-0.1364044E-02) number of electron 71.9999968 magnetization augmentation part 32.8008176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9649 1.9649 free energy = -0.394393728673E+02 energy without entropy= -0.394445875876E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) : 0.1457909E-02 (-0.3093493E-03) number of electron 71.9999968 magnetization augmentation part 32.7996301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 0.7845 1.9918 free energy = -0.394379149580E+02 energy without entropy= -0.394431758379E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.8473692E-04 (-0.2897031E-04) number of electron 71.9999968 magnetization augmentation part 32.8010630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7810 1.1882 1.5182 2.6366 free energy = -0.394378302211E+02 energy without entropy= -0.394430827118E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 5) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2236811E-04 (-0.1795941E-05) number of electron 71.9999968 magnetization augmentation part 32.8015296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7029 2.6013 1.9509 1.0003 1.2590 free energy = -0.394378078530E+02 energy without entropy= -0.394430617292E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 6) --------------------------------------- eigenvalue-minimisations : 296 total energy-change (2. order) : 0.1071550E-05 (-0.3916848E-06) number of electron 71.9999968 magnetization augmentation part 32.8015296 magnetization free energy = -0.394378067814E+02 energy without entropy= -0.394430600276E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.9911 (the norm of the test charge is 1.0000) 1 -84.2882 2 -84.2882 3 -84.2882 4 -84.2882 5 -73.8080 6 -73.8080 7 -73.8080 8 -73.8080 E-fermi : 5.4989 XC(G=0): -9.5977 alpha+bet :-10.9399 k-point 1 : 0.0000 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-4.9470 2.00000 23 -4.6927 2.00000 24 -4.4816 2.00000 25 -1.9753 2.00000 26 -1.7415 2.00000 27 -1.4521 2.00000 28 -0.3976 2.00000 29 2.2308 2.00000 30 2.2796 2.00000 31 2.3393 2.00000 32 3.2515 2.00000 33 3.3427 2.00000 34 3.4234 2.00000 35 4.1515 2.00000 36 4.1848 2.00000 37 6.1985 -0.00001 38 6.7845 -0.00000 39 7.0486 -0.00000 40 7.2849 -0.00000 41 8.8082 -0.00000 42 8.8217 -0.00000 43 8.9444 -0.00000 44 9.0888 -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 18.527 25.850 0.000 -0.000 0.001 0.000 -0.000 0.002 25.850 36.070 0.000 -0.000 0.002 0.000 -0.000 0.003 0.000 0.000 4.193 0.000 -0.000 7.814 0.001 -0.000 -0.000 -0.000 0.000 4.193 0.000 0.001 7.813 0.000 0.001 0.002 -0.000 0.000 4.193 -0.000 0.000 7.813 0.000 0.000 7.814 0.001 -0.000 14.573 0.001 -0.000 -0.000 -0.000 0.001 7.813 0.000 0.001 14.572 0.000 0.002 0.003 -0.000 0.000 7.813 -0.000 0.000 14.572 total augmentation occupancy for first ion, spin component: 1 5.309 -1.951 0.000 0.000 -0.085 0.000 0.000 0.024 -1.951 0.843 -0.000 0.000 0.041 -0.000 0.000 -0.009 0.000 0.000 2.831 -0.102 0.000 -0.635 0.028 0.000 0.000 0.000 -0.102 2.888 -0.000 0.029 -0.654 0.000 -0.085 0.041 0.000 -0.000 2.877 0.000 0.000 -0.650 0.000 0.000 -0.635 0.029 0.000 0.151 -0.007 0.000 0.000 0.000 0.028 -0.654 0.000 -0.007 0.157 -0.000 0.024 -0.009 0.000 0.000 -0.650 0.000 -0.000 0.156 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 187.21561 187.21561 187.21561 Ewald -1805.17091 -1805.17091 -1528.86254 0.00000 -0.00000 -0.00000 Hartree 1139.56930 1139.56930 1410.61426 -0.00000 -0.00000 -0.00000 E(xc) -379.79615 -379.79615 -379.83767 0.00000 -0.00000 0.00000 Local -294.03469 -294.03469 -841.63634 0.00000 -0.00000 -0.00000 n-local 265.27663 271.26990 268.43127 -2.70594 -3.50325 -1.83398 augment 481.32689 481.32689 481.35728 0.00000 0.00000 0.00000 Kinetic 399.04892 405.91117 402.61691 -4.08873 -5.13726 -3.01899 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.1366571 -0.1366571 -0.1012153 0.0000000 0.0000000 0.0000000 in kB -1.2589688 -1.2589688 -0.9324578 0.0000000 0.0000000 0.0000000 external PRESSURE = -1.1501318 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 310.29 volume of cell : 173.91 direct lattice vectors reciprocal lattice vectors 5.580746868 -0.000000000 -0.000000000 0.179187486 -0.000000000 0.000000000 -0.000000000 5.580746868 0.000000000 -0.000000000 0.179187486 -0.000000000 -0.000000000 0.000000000 5.583969075 0.000000000 -0.000000000 0.179084086 length of vectors 5.580746868 5.580746868 5.583969075 0.179187486 0.179187486 0.179084086 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.836E+02 0.291E-06 -.173E-05 -.841E+02 -.141E-13 0.378E-16 0.515E+00 -.120E-18 0.000E+00 0.854E-03 -.815E-14 0.657E-13 -.836E+02 0.291E-06 0.173E-05 0.841E+02 -.675E-14 0.983E-15 -.515E+00 -.115E-18 0.000E+00 -.854E-03 -.167E-13 -.660E-13 -.291E-06 0.836E+02 -.173E-05 -.497E-13 -.841E+02 0.142E-13 -.116E-18 0.515E+00 0.000E+00 -.166E-14 0.854E-03 0.608E-14 -.291E-06 -.836E+02 0.173E-05 -.284E-13 0.841E+02 -.213E-13 -.119E-18 -.515E+00 0.000E+00 -.527E-14 -.854E-03 -.879E-14 0.196E-05 0.277E+03 -.619E-04 -.284E-13 -.277E+03 0.284E-13 -.140E-16 0.490E+00 0.000E+00 0.146E-12 -.136E-03 -.120E-12 0.277E+03 -.196E-05 -.619E-04 -.277E+03 0.296E-15 0.317E-13 0.490E+00 -.142E-18 0.000E+00 -.136E-03 -.492E-14 -.469E-12 0.196E-05 -.277E+03 0.619E-04 0.000E+00 0.277E+03 -.568E-13 0.137E-16 -.490E+00 0.000E+00 0.132E-12 0.136E-03 -.145E-12 -.277E+03 -.196E-05 0.619E-04 0.277E+03 -.426E-15 -.624E-15 -.490E+00 0.276E-16 0.000E+00 0.136E-03 0.371E-13 0.363E-12 ----------------------------------------------------------------------------------------------- 0.334E-05 -.334E-05 0.118E-10 -.568E-13 -.426E-15 -.346E-14 0.111E-15 0.276E-16 0.000E+00 0.569E-13 0.971E-13 -.374E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.05660 2.09278 2.09399 0.011365 0.000000 -0.000000 4.91933 2.09278 4.88597 -0.011365 0.000000 0.000000 0.69759 3.45179 0.69800 0.000000 0.011365 0.000000 0.69759 0.73377 3.48998 -0.000000 -0.011365 -0.000000 3.48797 3.45149 3.48998 0.000000 0.007334 -0.000000 2.05631 4.88315 4.88597 0.007334 0.000000 0.000000 3.48797 0.73407 0.69800 -0.000000 -0.007334 0.000000 4.91963 4.88315 2.09399 -0.007334 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000003 -0.000003 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.4378067814 eV energy without entropy= -39.4430600276 energy(sigma->0) = -39.43955786 d Force = 0.8565095E-05[-0.930E-04, 0.110E-03] d Energy = 0.8704352E-04-0.785E-04 d Force = 0.1932586E+01[ 0.193E+01, 0.194E+01] d Ewald =-0.3432471E+01 0.537E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000087 1 .order -0.000153 -0.000783 0.000478 (g-gl).g = 0.190E-02 g.g = 0.802E-03 gl.gl = 0.338E-01 g(Force) = 0.475E-04 g(Stress)= 0.755E-03 ortho = 0.335E-04 gamma = 0.05616 trial = 0.97376 opt step = 0.52938 (harmonic = 0.60466) maximal distance =0.00075519 next E = -39.437922 (d E = -0.00020) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 13.2 % volume of typ 2: 17.5 % total charge # of ion s p d tot ------------------------------------------ 1 0.728 0.895 0.057 1.681 2 0.728 0.896 0.057 1.681 3 0.728 0.896 0.058 1.682 4 0.728 0.896 0.057 1.681 5 0.968 1.088 9.963 12.018 6 0.968 1.088 9.963 12.019 7 0.968 1.087 9.963 12.018 8 0.968 1.089 9.963 12.020 -------------------------------------------------- tot 6.78 7.94 40.08 54.80 total amount of memory used by VASP MPI-rank0 36875. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1306. kBytes fftplans : 1025. kBytes grid : 2156. kBytes one-center: 124. kBytes wavefun : 2264. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 172.039 User time (sec): 170.360 System time (sec): 1.679 Elapsed time (sec): 172.199 Maximum memory used (kb): 644444. Average memory used (kb): N/A Minor page faults: 79301 Major page faults: 0 Voluntary context switches: 2218