vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 02:45:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.305 0.769 0.541- 6 1.58 4 1.58 5 1.58 3 1.84 2 0.306 0.365 0.505- 8 1.57 10 1.58 7 1.60 11 1.60 3 0.402 0.613 0.548- 9 1.36 1 1.84 4 0.315 0.837 0.399- 1 1.58 5 0.377 0.853 0.655- 1 1.58 6 0.154 0.744 0.577- 1 1.58 7 0.206 0.465 0.579- 2 1.60 8 0.364 0.272 0.617- 2 1.57 9 0.523 0.647 0.497- 3 1.36 10 0.212 0.296 0.400- 2 1.58 11 0.428 0.415 0.415- 2 1.60 12 0.633 0.296 0.514- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.305201650 0.769284330 0.541202290 0.306187130 0.365341540 0.505238510 0.401895010 0.613291960 0.548451430 0.315067200 0.836669390 0.398786400 0.376881240 0.852823170 0.654923620 0.153564330 0.744061630 0.576601120 0.206125310 0.465194630 0.579417170 0.363848840 0.271707090 0.617460360 0.523467880 0.647328430 0.496876370 0.211601510 0.296134340 0.399668870 0.427991680 0.415411630 0.414867060 0.632571950 0.295503670 0.513777520 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 7 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.30520165 0.76928433 0.54120229 0.30618713 0.36534154 0.50523851 0.40189501 0.61329196 0.54845143 0.31506720 0.83666939 0.39878640 0.37688124 0.85282317 0.65492362 0.15356433 0.74406163 0.57660112 0.20612531 0.46519463 0.57941717 0.36384884 0.27170709 0.61746036 0.52346788 0.64732843 0.49687637 0.21160151 0.29613434 0.39966887 0.42799168 0.41541163 0.41486706 0.63257195 0.29550367 0.51377752 position of ions in cartesian coordinates (Angst): 3.05201650 7.69284330 5.41202290 3.06187130 3.65341540 5.05238510 4.01895010 6.13291960 5.48451430 3.15067200 8.36669390 3.98786400 3.76881240 8.52823170 6.54923620 1.53564330 7.44061630 5.76601120 2.06125310 4.65194630 5.79417170 3.63848840 2.71707090 6.17460360 5.23467880 6.47328430 4.96876370 2.11601510 2.96134340 3.99668870 4.27991680 4.15411630 4.14867060 6.32571950 2.95503670 5.13777520 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7876061E+03 (-0.2594472E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7001.69236373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65538658 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01789709 eigenvalues EBANDS = -459.46541648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 787.60605026 eV energy without entropy = 787.58815316 energy(sigma->0) = 787.60008456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6886511E+03 (-0.6733165E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7001.69236373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65538658 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01329196 eigenvalues EBANDS = -1148.08531646 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 98.95496122 eV energy without entropy = 98.96825318 energy(sigma->0) = 98.95939187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1609110E+03 (-0.1603651E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7001.69236373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65538658 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00257116 eigenvalues EBANDS = -1309.01219475 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.95605395 eV energy without entropy = -61.95862511 energy(sigma->0) = -61.95691101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4340262E+01 (-0.4325872E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7001.69236373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65538658 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165811 eigenvalues EBANDS = -1313.36154418 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.29631642 eV energy without entropy = -66.30797454 energy(sigma->0) = -66.30020246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.8855637E-01 (-0.8843290E-01) number of electron 75.9999539 magnetization augmentation part 12.0816633 magnetization Broyden mixing: rms(total) = 0.20778E+01 rms(broyden)= 0.20739E+01 rms(prec ) = 0.25620E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7001.69236373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65538658 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159624 eigenvalues EBANDS = -1313.45003868 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.38487279 eV energy without entropy = -66.39646904 energy(sigma->0) = -66.38873821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1891979E+01 (-0.9492763E+01) number of electron 75.9999603 magnetization augmentation part 10.9948503 magnetization Broyden mixing: rms(total) = 0.20090E+01 rms(broyden)= 0.20054E+01 rms(prec ) = 0.26729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5248 0.5248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7101.60105537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63018030 PAW double counting = 6553.67974165 -6568.63901784 entropy T*S EENTRO = -0.14117667 eigenvalues EBANDS = -1215.43074752 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.49289354 eV energy without entropy = -64.35171686 energy(sigma->0) = -64.44583465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3400674E+01 (-0.3874134E+01) number of electron 75.9999563 magnetization augmentation part 11.2994687 magnetization Broyden mixing: rms(total) = 0.10677E+01 rms(broyden)= 0.10633E+01 rms(prec ) = 0.14515E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8484 1.3564 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7101.45642776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32803202 PAW double counting = 7053.18965505 -7067.14969636 entropy T*S EENTRO = 0.01159685 eigenvalues EBANDS = -1213.02456147 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.09221975 eV energy without entropy = -61.10381660 energy(sigma->0) = -61.09608537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) : 0.1740048E+01 (-0.1688291E+00) number of electron 75.9999584 magnetization augmentation part 11.1036280 magnetization Broyden mixing: rms(total) = 0.54952E+00 rms(broyden)= 0.54751E+00 rms(prec ) = 0.70763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9983 1.6738 1.0152 0.3058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7111.09732051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15857098 PAW double counting = 8150.33204632 -8163.53323564 entropy T*S EENTRO = -0.13020668 eigenvalues EBANDS = -1203.09120842 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35217204 eV energy without entropy = -59.22196536 energy(sigma->0) = -59.30876981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.7192794E+00 (-0.4340794E+00) number of electron 75.9999565 magnetization augmentation part 11.2540953 magnetization Broyden mixing: rms(total) = 0.73084E+00 rms(broyden)= 0.72886E+00 rms(prec ) = 0.11341E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 2.1514 0.9129 0.8005 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7113.64385112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27455488 PAW double counting = 8791.86249000 -8804.36664945 entropy T*S EENTRO = 0.01332808 eigenvalues EBANDS = -1202.22050574 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.07145145 eV energy without entropy = -60.08477953 energy(sigma->0) = -60.07589414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4374727E+00 (-0.6074518E+00) number of electron 75.9999603 magnetization augmentation part 11.0130040 magnetization Broyden mixing: rms(total) = 0.13295E+01 rms(broyden)= 0.13235E+01 rms(prec ) = 0.19572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8291 2.0884 0.9919 0.6658 0.2945 0.1047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.10541489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58019706 PAW double counting = 9122.31288989 -9134.56455060 entropy T*S EENTRO = -0.08598660 eigenvalues EBANDS = -1199.78029551 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63397874 eV energy without entropy = -59.54799214 energy(sigma->0) = -59.60531654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.1550985E+00 (-0.7841534E+00) number of electron 75.9999566 magnetization augmentation part 11.2355896 magnetization Broyden mixing: rms(total) = 0.64458E+00 rms(broyden)= 0.63643E+00 rms(prec ) = 0.99409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 2.1670 1.0539 0.6951 0.6951 0.3245 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.08812612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57082350 PAW double counting = 9065.71658912 -9077.99153639 entropy T*S EENTRO = 0.05527938 eigenvalues EBANDS = -1199.75109167 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47888027 eV energy without entropy = -59.53415965 energy(sigma->0) = -59.49730673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.1597422E+00 (-0.2999059E-01) number of electron 75.9999580 magnetization augmentation part 11.1386527 magnetization Broyden mixing: rms(total) = 0.17912E+00 rms(broyden)= 0.17500E+00 rms(prec ) = 0.24380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 2.3800 1.3970 1.0162 0.5649 0.5649 0.3094 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.28481996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56948792 PAW double counting = 9113.69789567 -9125.91390115 entropy T*S EENTRO = -0.11197285 eigenvalues EBANDS = -1199.28500961 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.31913808 eV energy without entropy = -59.20716523 energy(sigma->0) = -59.28181379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.2024437E-01 (-0.2441683E-02) number of electron 75.9999577 magnetization augmentation part 11.1595544 magnetization Broyden mixing: rms(total) = 0.73721E-01 rms(broyden)= 0.72433E-01 rms(prec ) = 0.10623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8654 2.3853 1.5490 1.0132 0.5720 0.5720 0.3295 0.3295 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7117.28684176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61405645 PAW double counting = 9139.51240204 -9151.66977164 entropy T*S EENTRO = -0.08505871 eigenvalues EBANDS = -1198.43335074 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33938245 eV energy without entropy = -59.25432374 energy(sigma->0) = -59.31102955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.1501231E-01 (-0.2549310E-02) number of electron 75.9999572 magnetization augmentation part 11.1927246 magnetization Broyden mixing: rms(total) = 0.31693E+00 rms(broyden)= 0.31639E+00 rms(prec ) = 0.50094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 2.3570 1.8654 0.9270 0.8111 0.5681 0.5681 0.3096 0.3771 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7117.35751012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61279329 PAW double counting = 9126.34230067 -9138.49130517 entropy T*S EENTRO = -0.03471193 eigenvalues EBANDS = -1198.43514340 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35439476 eV energy without entropy = -59.31968283 energy(sigma->0) = -59.34282412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) : 0.1934922E-02 (-0.1402604E-01) number of electron 75.9999584 magnetization augmentation part 11.1101661 magnetization Broyden mixing: rms(total) = 0.40270E+00 rms(broyden)= 0.40079E+00 rms(prec ) = 0.60939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 2.5064 2.0289 1.0092 0.9324 0.6445 0.6445 0.4592 0.1724 0.3011 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7117.05150247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61767867 PAW double counting = 9102.38324285 -9114.51731550 entropy T*S EENTRO = -0.13566113 eigenvalues EBANDS = -1198.65808417 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35245984 eV energy without entropy = -59.21679870 energy(sigma->0) = -59.30723946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) : 0.1768770E-01 (-0.8209079E-02) number of electron 75.9999575 magnetization augmentation part 11.1680875 magnetization Broyden mixing: rms(total) = 0.12057E+00 rms(broyden)= 0.11788E+00 rms(prec ) = 0.18603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 2.6002 2.1011 1.1313 0.8419 0.8419 0.5821 0.5821 0.1722 0.3437 0.3154 0.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7117.47707462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63365419 PAW double counting = 9102.41403777 -9114.54760328 entropy T*S EENTRO = -0.07473554 eigenvalues EBANDS = -1198.29223258 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33477214 eV energy without entropy = -59.26003660 energy(sigma->0) = -59.30986029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2832927E-01 (-0.1381549E-02) number of electron 75.9999573 magnetization augmentation part 11.1927334 magnetization Broyden mixing: rms(total) = 0.32299E+00 rms(broyden)= 0.32256E+00 rms(prec ) = 0.50253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 2.7417 2.0924 1.3639 1.0213 1.0213 0.6138 0.6138 0.1722 0.3644 0.3644 0.3209 0.3209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7117.40842260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61864356 PAW double counting = 9098.63437780 -9110.76875732 entropy T*S EENTRO = -0.03534693 eigenvalues EBANDS = -1198.41277783 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36310141 eV energy without entropy = -59.32775447 energy(sigma->0) = -59.35131910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.2025262E-01 (-0.1078309E-02) number of electron 75.9999576 magnetization augmentation part 11.1686110 magnetization Broyden mixing: rms(total) = 0.12081E+00 rms(broyden)= 0.12049E+00 rms(prec ) = 0.18748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 2.8987 2.1398 1.8360 1.0784 1.0784 0.7701 0.6215 0.6215 0.1722 0.3825 0.3825 0.3176 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7117.20141403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61935431 PAW double counting = 9097.63244468 -9109.76555015 entropy T*S EENTRO = -0.07553500 eigenvalues EBANDS = -1198.56133051 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34284879 eV energy without entropy = -59.26731378 energy(sigma->0) = -59.31767045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.8089304E-02 (-0.1365277E-02) number of electron 75.9999579 magnetization augmentation part 11.1433232 magnetization Broyden mixing: rms(total) = 0.99548E-01 rms(broyden)= 0.98456E-01 rms(prec ) = 0.15018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 3.7548 2.5026 2.1470 1.1933 1.0229 1.0229 0.6213 0.6213 0.1722 0.3864 0.3864 0.3602 0.3081 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.95399552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60765316 PAW double counting = 9098.21310535 -9110.34691773 entropy T*S EENTRO = -0.10774138 eigenvalues EBANDS = -1198.77222388 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35093809 eV energy without entropy = -59.24319671 energy(sigma->0) = -59.31502430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.4126000E-02 (-0.8216159E-04) number of electron 75.9999580 magnetization augmentation part 11.1399355 magnetization Broyden mixing: rms(total) = 0.12298E+00 rms(broyden)= 0.12289E+00 rms(prec ) = 0.19037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 4.0996 2.5147 2.2016 1.1177 1.1177 1.1020 0.6339 0.6339 0.5022 0.5022 0.1722 0.3651 0.3184 0.3184 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.92315397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60458866 PAW double counting = 9100.77076318 -9112.90551918 entropy T*S EENTRO = -0.11102205 eigenvalues EBANDS = -1198.79990265 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35506409 eV energy without entropy = -59.24404205 energy(sigma->0) = -59.31805674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) : 0.2261932E-02 (-0.2793500E-03) number of electron 75.9999578 magnetization augmentation part 11.1507610 magnetization Broyden mixing: rms(total) = 0.29114E-01 rms(broyden)= 0.28632E-01 rms(prec ) = 0.45045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 4.4489 2.7009 2.3027 1.2859 1.0546 0.9001 0.9001 0.8500 0.6345 0.6345 0.1722 0.4375 0.3156 0.3156 0.3624 0.3444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.94957273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60444633 PAW double counting = 9103.42859800 -9115.56526086 entropy T*S EENTRO = -0.09865728 eigenvalues EBANDS = -1198.78153755 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35280216 eV energy without entropy = -59.25414488 energy(sigma->0) = -59.31991640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.2984719E-02 (-0.7652833E-04) number of electron 75.9999578 magnetization augmentation part 11.1560887 magnetization Broyden mixing: rms(total) = 0.17777E-01 rms(broyden)= 0.17347E-01 rms(prec ) = 0.26235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 5.0088 2.9659 2.3501 1.6584 1.0622 1.0622 1.0753 0.6354 0.6354 0.5845 0.5845 0.1722 0.4104 0.3762 0.3163 0.3163 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.95175205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60218323 PAW double counting = 9105.52283616 -9117.66153003 entropy T*S EENTRO = -0.09197129 eigenvalues EBANDS = -1198.78473480 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35578688 eV energy without entropy = -59.26381559 energy(sigma->0) = -59.32512978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.6744280E-03 (-0.7403344E-05) number of electron 75.9999578 magnetization augmentation part 11.1548309 magnetization Broyden mixing: rms(total) = 0.68936E-02 rms(broyden)= 0.68858E-02 rms(prec ) = 0.10064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2108 5.9344 3.0975 2.3852 2.1011 1.0600 1.0185 1.0185 0.8035 0.8035 0.6350 0.6350 0.1722 0.4300 0.3165 0.3165 0.3771 0.3321 0.3575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.94912495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60191980 PAW double counting = 9105.48227675 -9117.62148075 entropy T*S EENTRO = -0.09355241 eigenvalues EBANDS = -1198.78568167 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35646131 eV energy without entropy = -59.26290890 energy(sigma->0) = -59.32527717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1784162E-03 (-0.6486072E-05) number of electron 75.9999578 magnetization augmentation part 11.1532798 magnetization Broyden mixing: rms(total) = 0.69467E-02 rms(broyden)= 0.69003E-02 rms(prec ) = 0.10736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 6.3673 3.0496 2.3913 2.3913 1.2136 1.2136 0.9808 0.9808 0.8307 0.8307 0.6344 0.6344 0.1722 0.4448 0.3164 0.3164 0.3344 0.3624 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.95023165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60205899 PAW double counting = 9105.16479016 -9117.30419366 entropy T*S EENTRO = -0.09545700 eigenvalues EBANDS = -1198.78278848 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35663972 eV energy without entropy = -59.26118272 energy(sigma->0) = -59.32482072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1636526E-03 (-0.3231479E-05) number of electron 75.9999578 magnetization augmentation part 11.1543025 magnetization Broyden mixing: rms(total) = 0.16235E-02 rms(broyden)= 0.15830E-02 rms(prec ) = 0.25582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 6.7924 3.2738 2.4881 2.4881 1.8502 1.0624 1.0624 0.6341 0.6341 0.9651 0.9651 0.8811 0.7583 0.1722 0.4463 0.3164 0.3164 0.3349 0.3618 0.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.96006013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60211541 PAW double counting = 9104.73457417 -9116.87376425 entropy T*S EENTRO = -0.09420863 eigenvalues EBANDS = -1198.77464185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35680338 eV energy without entropy = -59.26259474 energy(sigma->0) = -59.32540050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5965532E-04 (-0.3606370E-06) number of electron 75.9999578 magnetization augmentation part 11.1541877 magnetization Broyden mixing: rms(total) = 0.69237E-03 rms(broyden)= 0.69198E-03 rms(prec ) = 0.10903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 7.3929 3.9006 2.6991 2.1910 2.1910 1.0734 1.0734 1.0739 1.0739 0.9774 0.6342 0.6342 0.8076 0.8076 0.1722 0.4462 0.3164 0.3164 0.3349 0.3618 0.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.96020868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60207211 PAW double counting = 9104.50751118 -9116.64650559 entropy T*S EENTRO = -0.09435039 eigenvalues EBANDS = -1198.77456358 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35686303 eV energy without entropy = -59.26251265 energy(sigma->0) = -59.32541290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3119255E-04 (-0.1186240E-05) number of electron 75.9999578 magnetization augmentation part 11.1548899 magnetization Broyden mixing: rms(total) = 0.64858E-02 rms(broyden)= 0.64767E-02 rms(prec ) = 0.10104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 7.4612 3.9413 2.8242 2.3059 2.2254 1.2906 1.2906 1.0476 1.0476 1.0259 0.6341 0.6341 0.8640 0.7431 0.7431 0.1722 0.4459 0.3164 0.3164 0.3348 0.3618 0.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.96285888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60203004 PAW double counting = 9104.50007996 -9116.63896686 entropy T*S EENTRO = -0.09349689 eigenvalues EBANDS = -1198.77286350 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35689422 eV energy without entropy = -59.26339733 energy(sigma->0) = -59.32572859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) : 0.6089069E-05 (-0.1517348E-05) number of electron 75.9999578 magnetization augmentation part 11.1548899 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.27667813 -Hartree energ DENC = -7116.96032351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60202669 PAW double counting = 9104.46050576 -9116.59933380 entropy T*S EENTRO = -0.09454538 eigenvalues EBANDS = -1198.77439980 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35688813 eV energy without entropy = -59.26234275 energy(sigma->0) = -59.32537301 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.5136 2 -95.9276 3 -76.9209 4 -86.5461 5 -86.5102 6 -86.4717 7 -85.8821 8 -85.6533 9 -88.2647 10 -85.5501 11 -85.8316 12 -83.3227 E-fermi : -7.0845 XC(G=0): -2.2445 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9486 2.00000 2 -31.1383 2.00000 3 -30.6292 2.00000 4 -30.5036 2.00000 5 -30.4459 2.00000 6 -29.8683 2.00000 7 -29.6835 2.00000 8 -29.5330 2.00000 9 -25.8775 2.00000 10 -20.7475 2.00000 11 -15.1117 2.00000 12 -14.1136 2.00000 13 -13.7633 2.00000 14 -13.2830 2.00000 15 -13.0188 2.00000 16 -12.6766 2.00000 17 -12.5627 2.00000 18 -12.3303 2.00000 19 -12.1537 2.00000 20 -11.9424 2.00000 21 -11.4705 2.00000 22 -11.3663 2.00000 23 -11.3320 2.00000 24 -10.8708 2.00000 25 -10.8540 2.00000 26 -10.7684 2.00000 27 -10.6486 2.00000 28 -10.5644 2.00000 29 -10.5009 2.00000 30 -10.4196 2.00000 31 -10.3313 2.00000 32 -9.6522 2.00000 33 -9.5476 2.00000 34 -9.4150 2.00000 35 -7.7407 2.00004 36 -7.2069 1.85068 37 -7.1891 1.76519 38 -7.1875 1.75668 39 -7.0353 0.59764 40 -1.5313 0.00000 41 -1.0487 0.00000 42 0.1899 0.00000 43 0.8119 0.00000 44 1.0687 0.00000 45 1.2129 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.9497 2.00000 2 -31.1401 2.00000 3 -30.6307 2.00000 4 -30.5049 2.00000 5 -30.4469 2.00000 6 -29.8698 2.00000 7 -29.6844 2.00000 8 -29.5344 2.00000 9 -25.8790 2.00000 10 -20.7478 2.00000 11 -15.1124 2.00000 12 -14.1142 2.00000 13 -13.7643 2.00000 14 -13.2840 2.00000 15 -13.0200 2.00000 16 -12.6774 2.00000 17 -12.5642 2.00000 18 -12.3312 2.00000 19 -12.1546 2.00000 20 -11.9435 2.00000 21 -11.4718 2.00000 22 -11.3678 2.00000 23 -11.3336 2.00000 24 -10.8719 2.00000 25 -10.8556 2.00000 26 -10.7693 2.00000 27 -10.6501 2.00000 28 -10.5661 2.00000 29 -10.5023 2.00000 30 -10.4211 2.00000 31 -10.3327 2.00000 32 -9.6539 2.00000 33 -9.5490 2.00000 34 -9.4167 2.00000 35 -7.7423 2.00003 36 -7.2087 1.85845 37 -7.1908 1.77419 38 -7.1890 1.76458 39 -7.0371 0.61144 40 -1.5499 0.00000 41 -1.0062 0.00000 42 0.2241 0.00000 43 0.7444 0.00000 44 0.8593 0.00000 45 1.3708 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.9498 2.00000 2 -31.1396 2.00000 3 -30.6302 2.00000 4 -30.5050 2.00000 5 -30.4471 2.00000 6 -29.8697 2.00000 7 -29.6849 2.00000 8 -29.5348 2.00000 9 -25.8790 2.00000 10 -20.7477 2.00000 11 -15.1124 2.00000 12 -14.1146 2.00000 13 -13.7640 2.00000 14 -13.2842 2.00000 15 -13.0197 2.00000 16 -12.6779 2.00000 17 -12.5646 2.00000 18 -12.3311 2.00000 19 -12.1550 2.00000 20 -11.9441 2.00000 21 -11.4684 2.00000 22 -11.3670 2.00000 23 -11.3343 2.00000 24 -10.8719 2.00000 25 -10.8569 2.00000 26 -10.7699 2.00000 27 -10.6501 2.00000 28 -10.5640 2.00000 29 -10.5064 2.00000 30 -10.4184 2.00000 31 -10.3326 2.00000 32 -9.6536 2.00000 33 -9.5502 2.00000 34 -9.4166 2.00000 35 -7.7433 2.00003 36 -7.2085 1.85770 37 -7.1907 1.77353 38 -7.1890 1.76474 39 -7.0373 0.61315 40 -1.5268 0.00000 41 -0.8867 0.00000 42 -0.2725 0.00000 43 1.0804 0.00000 44 1.1992 0.00000 45 1.4570 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -32.9497 2.00000 2 -31.1396 2.00000 3 -30.6305 2.00000 4 -30.5051 2.00000 5 -30.4472 2.00000 6 -29.8697 2.00000 7 -29.6846 2.00000 8 -29.5346 2.00000 9 -25.8790 2.00000 10 -20.7478 2.00000 11 -15.1124 2.00000 12 -14.1143 2.00000 13 -13.7642 2.00000 14 -13.2840 2.00000 15 -13.0202 2.00000 16 -12.6776 2.00000 17 -12.5640 2.00000 18 -12.3314 2.00000 19 -12.1548 2.00000 20 -11.9434 2.00000 21 -11.4717 2.00000 22 -11.3674 2.00000 23 -11.3335 2.00000 24 -10.8717 2.00000 25 -10.8558 2.00000 26 -10.7696 2.00000 27 -10.6496 2.00000 28 -10.5663 2.00000 29 -10.5023 2.00000 30 -10.4212 2.00000 31 -10.3329 2.00000 32 -9.6537 2.00000 33 -9.5496 2.00000 34 -9.4163 2.00000 35 -7.7422 2.00003 36 -7.2085 1.85791 37 -7.1907 1.77358 38 -7.1891 1.76506 39 -7.0374 0.61360 40 -1.5332 0.00000 41 -1.0101 0.00000 42 0.2161 0.00000 43 0.5480 0.00000 44 1.0455 0.00000 45 1.3356 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -32.9498 2.00000 2 -31.1396 2.00000 3 -30.6309 2.00000 4 -30.5049 2.00000 5 -30.4470 2.00000 6 -29.8693 2.00000 7 -29.6848 2.00000 8 -29.5341 2.00000 9 -25.8789 2.00000 10 -20.7477 2.00000 11 -15.1125 2.00000 12 -14.1145 2.00000 13 -13.7638 2.00000 14 -13.2842 2.00000 15 -13.0196 2.00000 16 -12.6777 2.00000 17 -12.5644 2.00000 18 -12.3309 2.00000 19 -12.1549 2.00000 20 -11.9441 2.00000 21 -11.4681 2.00000 22 -11.3673 2.00000 23 -11.3344 2.00000 24 -10.8717 2.00000 25 -10.8569 2.00000 26 -10.7696 2.00000 27 -10.6508 2.00000 28 -10.5644 2.00000 29 -10.5061 2.00000 30 -10.4191 2.00000 31 -10.3325 2.00000 32 -9.6531 2.00000 33 -9.5496 2.00000 34 -9.4164 2.00000 35 -7.7428 2.00003 36 -7.2087 1.85872 37 -7.1908 1.77414 38 -7.1889 1.76394 39 -7.0368 0.60940 40 -1.5412 0.00000 41 -0.8511 0.00000 42 -0.2183 0.00000 43 0.9920 0.00000 44 1.1664 0.00000 45 1.2109 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -32.9497 2.00000 2 -31.1397 2.00000 3 -30.6307 2.00000 4 -30.5048 2.00000 5 -30.4471 2.00000 6 -29.8694 2.00000 7 -29.6845 2.00000 8 -29.5346 2.00000 9 -25.8789 2.00000 10 -20.7477 2.00000 11 -15.1125 2.00000 12 -14.1146 2.00000 13 -13.7639 2.00000 14 -13.2839 2.00000 15 -13.0197 2.00000 16 -12.6774 2.00000 17 -12.5646 2.00000 18 -12.3312 2.00000 19 -12.1549 2.00000 20 -11.9438 2.00000 21 -11.4681 2.00000 22 -11.3671 2.00000 23 -11.3343 2.00000 24 -10.8718 2.00000 25 -10.8568 2.00000 26 -10.7699 2.00000 27 -10.6506 2.00000 28 -10.5643 2.00000 29 -10.5062 2.00000 30 -10.4189 2.00000 31 -10.3325 2.00000 32 -9.6535 2.00000 33 -9.5495 2.00000 34 -9.4159 2.00000 35 -7.7433 2.00003 36 -7.2086 1.85807 37 -7.1906 1.77325 38 -7.1889 1.76407 39 -7.0370 0.61054 40 -1.5263 0.00000 41 -0.8516 0.00000 42 -0.2209 0.00000 43 0.7498 0.00000 44 1.1135 0.00000 45 1.4798 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -32.9496 2.00000 2 -31.1399 2.00000 3 -30.6308 2.00000 4 -30.5048 2.00000 5 -30.4469 2.00000 6 -29.8694 2.00000 7 -29.6845 2.00000 8 -29.5344 2.00000 9 -25.8789 2.00000 10 -20.7478 2.00000 11 -15.1122 2.00000 12 -14.1141 2.00000 13 -13.7641 2.00000 14 -13.2839 2.00000 15 -13.0200 2.00000 16 -12.6775 2.00000 17 -12.5638 2.00000 18 -12.3312 2.00000 19 -12.1548 2.00000 20 -11.9436 2.00000 21 -11.4719 2.00000 22 -11.3675 2.00000 23 -11.3333 2.00000 24 -10.8715 2.00000 25 -10.8554 2.00000 26 -10.7697 2.00000 27 -10.6500 2.00000 28 -10.5661 2.00000 29 -10.5023 2.00000 30 -10.4214 2.00000 31 -10.3330 2.00000 32 -9.6539 2.00000 33 -9.5493 2.00000 34 -9.4164 2.00000 35 -7.7423 2.00003 36 -7.2088 1.85896 37 -7.1908 1.77393 38 -7.1891 1.76503 39 -7.0372 0.61217 40 -1.5477 0.00000 41 -0.9709 0.00000 42 0.2488 0.00000 43 0.6411 0.00000 44 0.9152 0.00000 45 1.1712 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -32.9487 2.00000 2 -31.1388 2.00000 3 -30.6296 2.00000 4 -30.5038 2.00000 5 -30.4458 2.00000 6 -29.8684 2.00000 7 -29.6837 2.00000 8 -29.5335 2.00000 9 -25.8778 2.00000 10 -20.7474 2.00000 11 -15.1120 2.00000 12 -14.1140 2.00000 13 -13.7631 2.00000 14 -13.2833 2.00000 15 -13.0187 2.00000 16 -12.6766 2.00000 17 -12.5636 2.00000 18 -12.3304 2.00000 19 -12.1541 2.00000 20 -11.9433 2.00000 21 -11.4672 2.00000 22 -11.3663 2.00000 23 -11.3335 2.00000 24 -10.8707 2.00000 25 -10.8558 2.00000 26 -10.7690 2.00000 27 -10.6497 2.00000 28 -10.5628 2.00000 29 -10.5051 2.00000 30 -10.4178 2.00000 31 -10.3312 2.00000 32 -9.6522 2.00000 33 -9.5486 2.00000 34 -9.4150 2.00000 35 -7.7422 2.00003 36 -7.2076 1.85409 37 -7.1896 1.76757 38 -7.1877 1.75750 39 -7.0356 0.60021 40 -1.5374 0.00000 41 -0.8192 0.00000 42 -0.1725 0.00000 43 0.8341 0.00000 44 1.1773 0.00000 45 1.2935 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 19.943 27.834 0.004 -0.000 -0.003 0.008 -0.001 -0.006 27.834 38.852 0.006 -0.001 -0.004 0.011 -0.001 -0.008 0.004 0.006 4.392 -0.000 0.002 8.197 -0.001 0.004 -0.000 -0.001 -0.000 4.395 -0.000 -0.001 8.202 -0.000 -0.003 -0.004 0.002 -0.000 4.394 0.004 -0.000 8.201 0.008 0.011 8.197 -0.001 0.004 15.306 -0.001 0.007 -0.001 -0.001 -0.001 8.202 -0.000 -0.001 15.316 -0.000 -0.006 -0.008 0.004 -0.000 8.201 0.007 -0.000 15.314 total augmentation occupancy for first ion, spin component: 1 12.763 -6.939 1.318 0.141 -0.714 -0.536 -0.054 0.289 -6.939 4.026 -0.909 -0.092 0.503 0.343 0.032 -0.188 1.318 -0.909 4.751 -0.188 0.655 -1.494 0.078 -0.299 0.141 -0.092 -0.188 6.564 0.184 0.079 -2.268 -0.073 -0.714 0.503 0.655 0.184 6.186 -0.300 -0.073 -2.097 -0.536 0.343 -1.494 0.079 -0.300 0.500 -0.031 0.127 -0.054 0.032 0.078 -2.268 -0.073 -0.031 0.819 0.028 0.289 -0.188 -0.299 -0.073 -2.097 0.127 0.028 0.747 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 565.28842 2492.39278 -1556.40918 -20.44790 116.64185 -181.68189 Hartree 2330.31491 4314.74216 471.93713 -60.83206 111.43724 -112.27056 E(xc) -407.19047 -407.72820 -408.04820 0.20797 -0.04226 -0.35261 Local -3962.43381 -7922.81408 -1.32432 94.26289 -227.73050 282.47212 n-local -301.17477 -309.88965 -300.54281 0.08583 1.05003 0.25808 augment 148.35319 154.46583 150.03144 -1.38102 0.04033 1.17511 Kinetic 1596.04158 1650.44081 1613.57843 -10.71498 -0.79094 10.64601 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7223175 -8.3117152 -10.6988776 1.1807330 0.6057641 0.2462803 in kB -17.1790540 -13.3168417 -17.1414991 1.8917437 0.9705415 0.3945847 external PRESSURE = -15.8791316 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.235E+02 -.320E+02 -.760E+01 -.228E+02 0.314E+02 0.777E+01 -.712E+00 0.580E+00 -.592E-01 -.270E-02 0.457E-02 -.271E-03 0.362E+02 0.498E+02 0.387E+01 -.375E+02 -.529E+02 -.442E+01 0.141E+01 0.292E+01 0.446E+00 0.102E-02 -.373E-02 -.217E-03 0.381E+02 0.288E+02 -.133E+03 -.540E+02 -.551E+02 0.150E+03 0.161E+02 0.268E+02 -.163E+02 0.246E-03 -.333E-02 0.172E-02 0.251E+02 -.186E+03 0.346E+03 -.222E+02 0.208E+03 -.393E+03 -.279E+01 -.221E+02 0.462E+02 -.102E-02 0.564E-02 -.372E-02 -.122E+03 -.211E+03 -.305E+03 0.145E+03 0.237E+03 0.341E+03 -.231E+02 -.266E+02 -.366E+02 0.357E-03 0.751E-02 0.297E-02 0.381E+03 -.646E+02 -.101E+03 -.431E+03 0.563E+02 0.113E+03 0.499E+02 0.824E+01 -.115E+02 -.487E-02 0.192E-02 0.669E-03 0.321E+03 -.352E+02 -.198E+03 -.353E+03 0.629E+02 0.221E+03 0.316E+02 -.276E+02 -.232E+02 -.467E-02 -.535E-02 0.895E-03 -.596E+02 0.242E+03 -.306E+03 0.800E+02 -.272E+03 0.343E+03 -.204E+02 0.302E+02 -.367E+02 0.601E-02 -.225E-02 -.148E-02 -.452E+03 -.119E+03 0.104E+03 0.499E+03 0.126E+03 -.122E+03 -.474E+02 -.769E+01 0.188E+02 0.168E-01 0.657E-03 -.585E-02 0.267E+03 0.196E+03 0.283E+03 -.298E+03 -.217E+03 -.317E+03 0.302E+02 0.211E+02 0.340E+02 -.422E-04 -.185E-02 -.556E-03 -.193E+03 0.292E+02 0.324E+03 0.232E+03 -.166E+02 -.351E+03 -.392E+02 -.125E+02 0.270E+02 0.734E-02 -.113E-01 -.137E-02 -.261E+03 0.108E+03 -.114E+02 0.262E+03 -.108E+03 0.114E+02 -.907E+00 0.227E+00 0.287E-01 0.197E-02 -.224E-02 -.279E-03 ----------------------------------------------------------------------------------------------- 0.524E+01 0.635E+01 -.197E+01 0.000E+00 0.000E+00 -.160E-12 -.527E+01 -.636E+01 0.203E+01 0.204E-01 -.978E-02 -.749E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05202 7.69284 5.41202 -0.017275 -0.012250 0.103285 3.06187 3.65342 5.05239 0.088557 -0.152061 -0.115627 4.01895 6.13292 5.48451 0.160937 0.415361 0.202641 3.15067 8.36669 3.98786 0.112062 0.030513 0.011525 3.76881 8.52823 6.54924 -0.080015 0.201824 -0.054431 1.53564 7.44062 5.76601 0.140330 -0.060508 0.028453 2.06125 4.65195 5.79417 0.063476 0.180800 -0.135431 3.63849 2.71707 6.17460 -0.060738 -0.294032 0.097068 5.23468 6.47328 4.96876 0.048804 0.129288 0.010611 2.11602 2.96134 3.99669 -0.178616 -0.514738 -0.110492 4.27992 4.15412 4.14867 -0.383015 0.140776 -0.067576 6.32572 2.95504 5.13778 0.105493 -0.064972 0.029973 ----------------------------------------------------------------------------------- total drift: -0.008441 -0.011216 0.047375 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.3568881346 eV energy without entropy= -59.2623427544 energy(sigma->0) = -59.32537301 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.637 0.943 0.489 2.068 2 0.612 0.950 0.551 2.112 3 1.087 1.812 0.027 2.927 4 1.477 3.743 0.006 5.226 5 1.478 3.740 0.006 5.224 6 1.477 3.743 0.006 5.226 7 1.475 3.750 0.006 5.231 8 1.476 3.751 0.006 5.233 9 1.497 3.626 0.015 5.138 10 1.474 3.756 0.006 5.236 11 1.480 3.736 0.006 5.221 12 1.495 3.551 0.000 5.046 -------------------------------------------------- tot 15.66 37.10 1.12 53.89 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 200.591 User time (sec): 199.534 System time (sec): 1.056 Elapsed time (sec): 200.935 Maximum memory used (kb): 919784. Average memory used (kb): N/A Minor page faults: 204630 Major page faults: 0 Voluntary context switches: 5252