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 2024.09.19 23:49:01 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 0.309 0.753 0.540- 6 1.59 4 1.60 5 1.60 3 1.83 2 0.307 0.406 0.535- 10 1.59 7 1.60 8 1.62 3 1.86 3 0.369 0.581 0.525- 9 1.48 1 1.83 2 1.86 4 0.317 0.841 0.407- 1 1.60 5 0.384 0.842 0.650- 1 1.60 6 0.156 0.741 0.582- 1 1.59 7 0.170 0.444 0.611- 2 1.60 8 0.353 0.281 0.628- 2 1.62 9 0.503 0.624 0.480- 3 1.48 10 0.263 0.335 0.400- 2 1.59 11 0.497 0.393 0.401- 12 1.46 12 0.596 0.332 0.490- 11 1.46 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) 0.309102520 0.753153710 0.539780110 0.306649150 0.405933590 0.535286290 0.368738750 0.581173860 0.525350480 0.316649810 0.841276520 0.406670060 0.384415410 0.841765420 0.649511370 0.156316850 0.740999780 0.581517400 0.170464270 0.443940180 0.610793710 0.353027160 0.281098780 0.627833250 0.503079980 0.623898940 0.479520080 0.263234030 0.334821850 0.400049960 0.497016500 0.392718420 0.401017790 0.595709300 0.331970740 0.489940250 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) 0.30910252 0.75315371 0.53978011 0.30664915 0.40593359 0.53528629 0.36873875 0.58117386 0.52535048 0.31664981 0.84127652 0.40667006 0.38441541 0.84176542 0.64951137 0.15631685 0.74099978 0.58151740 0.17046427 0.44394018 0.61079371 0.35302716 0.28109878 0.62783325 0.50307998 0.62389894 0.47952008 0.26323403 0.33482185 0.40004996 0.49701650 0.39271842 0.40101779 0.59570930 0.33197074 0.48994025 position of ions in cartesian coordinates (Angst): 3.09102520 7.53153710 5.39780110 3.06649150 4.05933590 5.35286290 3.68738750 5.81173860 5.25350480 3.16649810 8.41276520 4.06670060 3.84415410 8.41765420 6.49511370 1.56316850 7.40999780 5.81517400 1.70464270 4.43940180 6.10793710 3.53027160 2.81098780 6.27833250 5.03079980 6.23898940 4.79520080 2.63234030 3.34821850 4.00049960 4.97016500 3.92718420 4.01017790 5.95709300 3.31970740 4.89940250 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2271 Maximum index for augmentation-charges 4061 (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 : 896 total energy-change (2. order) : 0.8011940E+03 (-0.2570101E+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 = 1720.49602554 -Hartree energ DENC = -7233.86525409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95514271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01609135 eigenvalues EBANDS = -433.22183050 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.19404366 eV energy without entropy = 801.17795231 energy(sigma->0) = 801.18867988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1155 total energy-change (2. order) :-0.6933618E+03 (-0.6767445E+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 = 1720.49602554 -Hartree energ DENC = -7233.86525409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95514271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01013580 eigenvalues EBANDS = -1126.55735769 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.83228932 eV energy without entropy = 107.84242512 energy(sigma->0) = 107.83566792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1661748E+03 (-0.1641515E+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 = 1720.49602554 -Hartree energ DENC = -7233.86525409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95514271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00149175 eigenvalues EBANDS = -1292.74378674 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.34251217 eV energy without entropy = -58.34400392 energy(sigma->0) = -58.34300942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.5617076E+01 (-0.5592439E+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 = 1720.49602554 -Hartree energ DENC = -7233.86525409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95514271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159785 eigenvalues EBANDS = -1298.37096860 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.95958794 eV energy without entropy = -63.97118579 energy(sigma->0) = -63.96345389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.6817791E-01 (-0.6808081E-01) number of electron 76.0000058 magnetization augmentation part 11.8567534 magnetization Broyden mixing: rms(total) = 0.19671E+01 rms(broyden)= 0.19592E+01 rms(prec ) = 0.22769E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7233.86525409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95514271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159612 eigenvalues EBANDS = -1298.43914479 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.02776585 eV energy without entropy = -64.03936197 energy(sigma->0) = -64.03163122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) : 0.5268060E+01 (-0.1813710E+01) number of electron 76.0000053 magnetization augmentation part 11.1542504 magnetization Broyden mixing: rms(total) = 0.10348E+01 rms(broyden)= 0.10340E+01 rms(prec ) = 0.10995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 1.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7317.87136004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72543259 PAW double counting = 6367.61109201 -6381.63152725 entropy T*S EENTRO = 0.01159754 eigenvalues EBANDS = -1212.83346998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75970580 eV energy without entropy = -58.77130334 energy(sigma->0) = -58.76357164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2025716E+00 (-0.1935389E+00) number of electron 76.0000052 magnetization augmentation part 11.2018521 magnetization Broyden mixing: rms(total) = 0.56287E+00 rms(broyden)= 0.56120E+00 rms(prec ) = 0.74548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 1.0937 1.0937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7328.80793361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59033543 PAW double counting = 7595.93588545 -7608.82259084 entropy T*S EENTRO = -0.04037086 eigenvalues EBANDS = -1203.64098908 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.55713419 eV energy without entropy = -58.51676333 energy(sigma->0) = -58.54367724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2640658E+00 (-0.6573924E+00) number of electron 76.0000053 magnetization augmentation part 11.0767337 magnetization Broyden mixing: rms(total) = 0.43286E+00 rms(broyden)= 0.43109E+00 rms(prec ) = 0.52446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 1.6940 1.0983 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7335.91091359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99753089 PAW double counting = 7809.01157328 -7821.84857696 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -1197.31093908 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.82119995 eV energy without entropy = -58.83279614 energy(sigma->0) = -58.82506534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) : 0.1389355E+00 (-0.2682263E-01) number of electron 76.0000052 magnetization augmentation part 11.0944922 magnetization Broyden mixing: rms(total) = 0.26992E+00 rms(broyden)= 0.26982E+00 rms(prec ) = 0.35527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.0702 0.9240 0.9240 0.6298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7337.65020920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20131568 PAW double counting = 8284.88876672 -8297.11701172 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -1196.24525146 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.68226446 eV energy without entropy = -58.69386065 energy(sigma->0) = -58.68612985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.1312372E+00 (-0.1971076E-01) number of electron 76.0000053 magnetization augmentation part 11.0916967 magnetization Broyden mixing: rms(total) = 0.14378E+00 rms(broyden)= 0.14374E+00 rms(prec ) = 0.20186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 2.3031 1.1608 0.9200 0.9200 0.5166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7339.14091671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33341073 PAW double counting = 8434.43995494 -8446.45515405 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -1194.96844767 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.55102723 eV energy without entropy = -58.56262343 energy(sigma->0) = -58.55489263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.4301297E-01 (-0.1124499E-01) number of electron 76.0000053 magnetization augmentation part 11.1042098 magnetization Broyden mixing: rms(total) = 0.72722E-01 rms(broyden)= 0.72657E-01 rms(prec ) = 0.10804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 2.3960 1.2604 1.2604 1.0101 1.0101 0.5383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7338.86455381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32333769 PAW double counting = 8458.53762474 -8470.44187274 entropy T*S EENTRO = 0.01754090 eigenvalues EBANDS = -1195.30862036 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.50801425 eV energy without entropy = -58.52555515 energy(sigma->0) = -58.51386122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1605734E-01 (-0.7096014E-02) number of electron 76.0000053 magnetization augmentation part 11.1137152 magnetization Broyden mixing: rms(total) = 0.24714E-01 rms(broyden)= 0.24300E-01 rms(prec ) = 0.35351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 2.8373 2.0631 1.0726 1.0726 1.0196 0.5506 0.7387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7338.94926792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32266079 PAW double counting = 8440.16611241 -8452.07293698 entropy T*S EENTRO = 0.03381250 eigenvalues EBANDS = -1195.22086704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49195691 eV energy without entropy = -58.52576941 energy(sigma->0) = -58.50322774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.1278814E-01 (-0.5478277E-02) number of electron 76.0000052 magnetization augmentation part 11.1545103 magnetization Broyden mixing: rms(total) = 0.20127E+00 rms(broyden)= 0.20021E+00 rms(prec ) = 0.28602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 2.5183 1.5746 1.1655 1.1655 1.0549 0.5032 0.6295 0.6295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7339.20919755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32667679 PAW double counting = 8421.97141271 -8433.87826703 entropy T*S EENTRO = -0.01108630 eigenvalues EBANDS = -1194.93281299 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.50474505 eV energy without entropy = -58.49365875 energy(sigma->0) = -58.50104962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 919 total energy-change (2. order) : 0.7618668E-02 (-0.2405019E-01) number of electron 76.0000053 magnetization augmentation part 11.1023199 magnetization Broyden mixing: rms(total) = 0.85725E-01 rms(broyden)= 0.82872E-01 rms(prec ) = 0.12363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 2.5810 1.7010 1.2282 1.2282 1.0748 0.6991 0.6991 0.5809 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7339.67361544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35858346 PAW double counting = 8438.45953338 -8450.36531666 entropy T*S EENTRO = 0.04023092 eigenvalues EBANDS = -1194.54507136 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49712638 eV energy without entropy = -58.53735730 energy(sigma->0) = -58.51053669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.1729279E-02 (-0.7987771E-03) number of electron 76.0000053 magnetization augmentation part 11.1020505 magnetization Broyden mixing: rms(total) = 0.79946E-01 rms(broyden)= 0.79842E-01 rms(prec ) = 0.11684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 2.4509 1.9181 1.2972 1.2972 1.0076 0.9356 0.9356 0.5130 0.4849 0.4849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7339.86930138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35835134 PAW double counting = 8432.52356677 -8444.43589620 entropy T*S EENTRO = 0.04803669 eigenvalues EBANDS = -1194.35214220 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49885566 eV energy without entropy = -58.54689235 energy(sigma->0) = -58.51486789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 897 total energy-change (2. order) : 0.5768621E-02 (-0.1961200E-02) number of electron 76.0000053 magnetization augmentation part 11.1170723 magnetization Broyden mixing: rms(total) = 0.10704E-01 rms(broyden)= 0.80945E-02 rms(prec ) = 0.12263E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 2.3339 2.2942 2.2942 1.1212 1.0143 1.0143 0.8780 0.8780 0.5016 0.5206 0.5206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7339.90372427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35355799 PAW double counting = 8428.25672080 -8440.16440395 entropy T*S EENTRO = 0.02841704 eigenvalues EBANDS = -1194.29218397 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49308704 eV energy without entropy = -58.52150408 energy(sigma->0) = -58.50255938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 813 total energy-change (2. order) :-0.4559650E-02 (-0.4306040E-03) number of electron 76.0000053 magnetization augmentation part 11.1096679 magnetization Broyden mixing: rms(total) = 0.35861E-01 rms(broyden)= 0.35772E-01 rms(prec ) = 0.52145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 3.6600 2.5498 1.9246 1.2072 1.2072 1.0033 0.9158 0.9158 0.7892 0.5071 0.5040 0.5040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.16703509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35788816 PAW double counting = 8432.70828548 -8444.60888629 entropy T*S EENTRO = 0.03821426 eigenvalues EBANDS = -1194.05464254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49764669 eV energy without entropy = -58.53586095 energy(sigma->0) = -58.51038477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.5413277E-03 (-0.1228818E-02) number of electron 76.0000053 magnetization augmentation part 11.1252913 magnetization Broyden mixing: rms(total) = 0.48891E-01 rms(broyden)= 0.48313E-01 rms(prec ) = 0.70295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 3.5690 2.5398 2.0761 1.1846 1.1846 1.0554 0.9273 0.9273 0.5042 0.5042 0.7386 0.5255 0.5750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.26145815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35468924 PAW double counting = 8431.22649842 -8443.12513732 entropy T*S EENTRO = 0.01828352 eigenvalues EBANDS = -1193.93959305 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49818802 eV energy without entropy = -58.51647153 energy(sigma->0) = -58.50428252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.8638462E-03 (-0.3213493E-03) number of electron 76.0000053 magnetization augmentation part 11.1173291 magnetization Broyden mixing: rms(total) = 0.55488E-02 rms(broyden)= 0.48387E-02 rms(prec ) = 0.73229E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 4.1407 2.5596 1.9880 1.3450 1.3450 1.1269 1.0001 1.0001 0.8032 0.8032 0.6892 0.5108 0.4976 0.4976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.30836486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35630186 PAW double counting = 8433.26698890 -8445.16542597 entropy T*S EENTRO = 0.02856024 eigenvalues EBANDS = -1193.90391366 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49732417 eV energy without entropy = -58.52588441 energy(sigma->0) = -58.50684425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.1029573E-02 (-0.1208070E-04) number of electron 76.0000053 magnetization augmentation part 11.1184789 magnetization Broyden mixing: rms(total) = 0.11005E-01 rms(broyden)= 0.11005E-01 rms(prec ) = 0.16140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 4.5680 2.5272 2.5272 1.8758 1.1412 1.1412 1.0434 1.0434 0.9332 0.9332 0.4996 0.4996 0.7574 0.6826 0.5127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.35023508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35564217 PAW double counting = 8433.49102404 -8445.39072658 entropy T*S EENTRO = 0.02705299 eigenvalues EBANDS = -1193.85964060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49835374 eV energy without entropy = -58.52540673 energy(sigma->0) = -58.50737140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 743 total energy-change (2. order) :-0.2091790E-03 (-0.3876462E-04) number of electron 76.0000053 magnetization augmentation part 11.1157558 magnetization Broyden mixing: rms(total) = 0.34899E-02 rms(broyden)= 0.32200E-02 rms(prec ) = 0.46848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 5.8611 2.9740 2.5626 1.9976 1.1470 1.1470 1.2237 1.0679 1.0679 0.8730 0.8730 0.7275 0.7275 0.5124 0.4995 0.4995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.40289498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35663452 PAW double counting = 8434.34215374 -8446.24357318 entropy T*S EENTRO = 0.03049510 eigenvalues EBANDS = -1193.80990745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49856292 eV energy without entropy = -58.52905802 energy(sigma->0) = -58.50872795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 734 total energy-change (2. order) :-0.1693702E-03 (-0.2873852E-05) number of electron 76.0000053 magnetization augmentation part 11.1152570 magnetization Broyden mixing: rms(total) = 0.56651E-02 rms(broyden)= 0.56451E-02 rms(prec ) = 0.81298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 5.8454 3.1795 2.4825 2.0193 1.4337 1.4337 1.1068 1.1068 0.9407 0.9407 0.8657 0.8657 0.4995 0.4995 0.6740 0.6740 0.5122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.41742618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35668210 PAW double counting = 8434.25952067 -8446.16139158 entropy T*S EENTRO = 0.03102530 eigenvalues EBANDS = -1193.79567193 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49873229 eV energy without entropy = -58.52975759 energy(sigma->0) = -58.50907406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.2934281E-04 (-0.2126609E-05) number of electron 76.0000053 magnetization augmentation part 11.1158369 magnetization Broyden mixing: rms(total) = 0.25028E-02 rms(broyden)= 0.24958E-02 rms(prec ) = 0.36445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5528 6.6549 3.5551 2.4813 2.0214 2.0214 1.1180 1.1180 1.1740 1.1740 1.0207 1.0207 0.8273 0.8273 0.4994 0.4994 0.7125 0.7125 0.5124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.40810654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35575673 PAW double counting = 8433.81701584 -8445.71782278 entropy T*S EENTRO = 0.03029411 eigenvalues EBANDS = -1193.80442832 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49876163 eV energy without entropy = -58.52905574 energy(sigma->0) = -58.50885967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.3227410E-04 (-0.4041297E-06) number of electron 76.0000053 magnetization augmentation part 11.1159875 magnetization Broyden mixing: rms(total) = 0.15660E-02 rms(broyden)= 0.15614E-02 rms(prec ) = 0.23029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6016 7.0961 3.7775 2.5335 2.5335 1.8386 1.4093 1.4093 1.0989 1.0989 1.0615 0.9515 0.9515 0.8672 0.8672 0.4995 0.4995 0.7128 0.7128 0.5124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.41317311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35581568 PAW double counting = 8433.76382183 -8445.66442656 entropy T*S EENTRO = 0.03007866 eigenvalues EBANDS = -1193.79943973 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49879391 eV energy without entropy = -58.52887257 energy(sigma->0) = -58.50882013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1899196E-04 (-0.9920178E-06) number of electron 76.0000053 magnetization augmentation part 11.1164093 magnetization Broyden mixing: rms(total) = 0.67749E-03 rms(broyden)= 0.63654E-03 rms(prec ) = 0.90232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6177 7.4888 3.8959 2.6499 2.6499 2.0205 1.3655 1.3655 1.1067 1.1067 1.1926 0.9887 0.9887 0.4995 0.4995 0.8666 0.8666 0.8741 0.5123 0.7076 0.7076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.41195881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35565834 PAW double counting = 8433.61255539 -8445.51328178 entropy T*S EENTRO = 0.02955825 eigenvalues EBANDS = -1193.79987363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49881290 eV energy without entropy = -58.52837115 energy(sigma->0) = -58.50866565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.9487980E-05 (-0.6802910E-07) number of electron 76.0000053 magnetization augmentation part 11.1164093 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1720.49602554 -Hartree energ DENC = -7340.41198590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35563951 PAW double counting = 8433.66751263 -8445.56819121 entropy T*S EENTRO = 0.02956672 eigenvalues EBANDS = -1193.79989346 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.49882239 eV energy without entropy = -58.52838911 energy(sigma->0) = -58.50867796 -------------------------------------------------------------------------------------------------------- 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 -95.9697 2 -96.1360 3 -75.4928 4 -85.6595 5 -85.6315 6 -85.6043 7 -85.3310 8 -85.4835 9 -86.2887 10 -85.6001 11 -88.1386 12 -87.5641 E-fermi : -6.5297 XC(G=0): -2.1962 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.3183 2.00000 2 -30.4761 2.00000 3 -30.2075 2.00000 4 -30.1692 2.00000 5 -29.5685 2.00000 6 -29.5236 2.00000 7 -29.4587 2.00000 8 -29.2284 2.00000 9 -27.8293 2.00000 10 -20.3744 2.00000 11 -15.1665 2.00000 12 -14.5882 2.00000 13 -13.8129 2.00000 14 -13.0405 2.00000 15 -12.8131 2.00000 16 -12.6303 2.00000 17 -12.0267 2.00000 18 -11.9814 2.00000 19 -11.9225 2.00000 20 -11.8480 2.00000 21 -11.4977 2.00000 22 -10.8591 2.00000 23 -10.6627 2.00000 24 -10.5538 2.00000 25 -10.4848 2.00000 26 -10.4664 2.00000 27 -10.4099 2.00000 28 -10.3099 2.00000 29 -9.9371 2.00000 30 -9.7918 2.00000 31 -9.7758 2.00000 32 -9.4783 2.00000 33 -9.4341 2.00000 34 -9.4130 2.00000 35 -9.2748 2.00000 36 -9.0793 2.00000 37 -8.7413 2.00000 38 -6.7068 2.01764 39 -6.3492 -0.02362 40 -2.6781 -0.00000 41 -1.6893 -0.00000 42 0.2066 0.00000 43 0.7234 0.00000 44 1.2528 0.00000 45 1.3768 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.3198 2.00000 2 -30.4777 2.00000 3 -30.2087 2.00000 4 -30.1705 2.00000 5 -29.5697 2.00000 6 -29.5249 2.00000 7 -29.4599 2.00000 8 -29.2299 2.00000 9 -27.8305 2.00000 10 -20.3746 2.00000 11 -15.1672 2.00000 12 -14.5888 2.00000 13 -13.8138 2.00000 14 -13.0413 2.00000 15 -12.8144 2.00000 16 -12.6316 2.00000 17 -12.0277 2.00000 18 -11.9825 2.00000 19 -11.9233 2.00000 20 -11.8491 2.00000 21 -11.4988 2.00000 22 -10.8605 2.00000 23 -10.6638 2.00000 24 -10.5552 2.00000 25 -10.4863 2.00000 26 -10.4677 2.00000 27 -10.4115 2.00000 28 -10.3113 2.00000 29 -9.9385 2.00000 30 -9.7933 2.00000 31 -9.7770 2.00000 32 -9.4799 2.00000 33 -9.4353 2.00000 34 -9.4147 2.00000 35 -9.2765 2.00000 36 -9.0810 2.00000 37 -8.7424 2.00000 38 -6.7079 2.01974 39 -6.3535 -0.01589 40 -2.6847 -0.00000 41 -1.6806 -0.00000 42 0.2922 0.00000 43 0.7384 0.00000 44 0.9726 0.00000 45 1.3846 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.3194 2.00000 2 -30.4775 2.00000 3 -30.2087 2.00000 4 -30.1707 2.00000 5 -29.5697 2.00000 6 -29.5251 2.00000 7 -29.4601 2.00000 8 -29.2295 2.00000 9 -27.8310 2.00000 10 -20.3746 2.00000 11 -15.1678 2.00000 12 -14.5903 2.00000 13 -13.8121 2.00000 14 -13.0414 2.00000 15 -12.8141 2.00000 16 -12.6311 2.00000 17 -12.0273 2.00000 18 -11.9787 2.00000 19 -11.9238 2.00000 20 -11.8531 2.00000 21 -11.4989 2.00000 22 -10.8605 2.00000 23 -10.6551 2.00000 24 -10.5603 2.00000 25 -10.4842 2.00000 26 -10.4693 2.00000 27 -10.4145 2.00000 28 -10.3114 2.00000 29 -9.9397 2.00000 30 -9.7932 2.00000 31 -9.7771 2.00000 32 -9.4799 2.00000 33 -9.4359 2.00000 34 -9.4150 2.00000 35 -9.2759 2.00000 36 -9.0818 2.00000 37 -8.7439 2.00000 38 -6.7072 2.01836 39 -6.3522 -0.01838 40 -2.6816 -0.00000 41 -1.6210 -0.00000 42 -0.0071 0.00000 43 0.6759 0.00000 44 1.1976 0.00000 45 1.4051 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.3198 2.00000 2 -30.4777 2.00000 3 -30.2083 2.00000 4 -30.1704 2.00000 5 -29.5699 2.00000 6 -29.5252 2.00000 7 -29.4600 2.00000 8 -29.2298 2.00000 9 -27.8306 2.00000 10 -20.3746 2.00000 11 -15.1673 2.00000 12 -14.5888 2.00000 13 -13.8135 2.00000 14 -13.0417 2.00000 15 -12.8143 2.00000 16 -12.6313 2.00000 17 -12.0278 2.00000 18 -11.9825 2.00000 19 -11.9236 2.00000 20 -11.8491 2.00000 21 -11.4991 2.00000 22 -10.8607 2.00000 23 -10.6638 2.00000 24 -10.5552 2.00000 25 -10.4860 2.00000 26 -10.4676 2.00000 27 -10.4114 2.00000 28 -10.3111 2.00000 29 -9.9387 2.00000 30 -9.7933 2.00000 31 -9.7769 2.00000 32 -9.4798 2.00000 33 -9.4355 2.00000 34 -9.4147 2.00000 35 -9.2764 2.00000 36 -9.0811 2.00000 37 -8.7423 2.00000 38 -6.7078 2.01954 39 -6.3534 -0.01613 40 -2.6814 -0.00000 41 -1.6808 -0.00000 42 0.3113 0.00000 43 0.6663 0.00000 44 0.9195 0.00000 45 1.3308 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.3194 2.00000 2 -30.4776 2.00000 3 -30.2083 2.00000 4 -30.1703 2.00000 5 -29.5698 2.00000 6 -29.5251 2.00000 7 -29.4599 2.00000 8 -29.2298 2.00000 9 -27.8309 2.00000 10 -20.3746 2.00000 11 -15.1674 2.00000 12 -14.5900 2.00000 13 -13.8120 2.00000 14 -13.0414 2.00000 15 -12.8144 2.00000 16 -12.6309 2.00000 17 -12.0271 2.00000 18 -11.9785 2.00000 19 -11.9239 2.00000 20 -11.8529 2.00000 21 -11.4988 2.00000 22 -10.8607 2.00000 23 -10.6549 2.00000 24 -10.5605 2.00000 25 -10.4841 2.00000 26 -10.4694 2.00000 27 -10.4145 2.00000 28 -10.3114 2.00000 29 -9.9395 2.00000 30 -9.7932 2.00000 31 -9.7769 2.00000 32 -9.4797 2.00000 33 -9.4359 2.00000 34 -9.4144 2.00000 35 -9.2755 2.00000 36 -9.0816 2.00000 37 -8.7438 2.00000 38 -6.7071 2.01819 39 -6.3527 -0.01734 40 -2.6846 -0.00000 41 -1.6135 -0.00000 42 0.0578 0.00000 43 0.8902 0.00000 44 1.0531 0.00000 45 1.1035 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.3195 2.00000 2 -30.4776 2.00000 3 -30.2086 2.00000 4 -30.1708 2.00000 5 -29.5697 2.00000 6 -29.5249 2.00000 7 -29.4599 2.00000 8 -29.2293 2.00000 9 -27.8307 2.00000 10 -20.3746 2.00000 11 -15.1675 2.00000 12 -14.5901 2.00000 13 -13.8120 2.00000 14 -13.0412 2.00000 15 -12.8143 2.00000 16 -12.6311 2.00000 17 -12.0270 2.00000 18 -11.9784 2.00000 19 -11.9238 2.00000 20 -11.8528 2.00000 21 -11.4991 2.00000 22 -10.8605 2.00000 23 -10.6551 2.00000 24 -10.5606 2.00000 25 -10.4844 2.00000 26 -10.4695 2.00000 27 -10.4145 2.00000 28 -10.3112 2.00000 29 -9.9396 2.00000 30 -9.7933 2.00000 31 -9.7768 2.00000 32 -9.4795 2.00000 33 -9.4358 2.00000 34 -9.4146 2.00000 35 -9.2755 2.00000 36 -9.0818 2.00000 37 -8.7440 2.00000 38 -6.7072 2.01835 39 -6.3530 -0.01686 40 -2.6819 -0.00000 41 -1.6142 -0.00000 42 0.0659 0.00000 43 0.8637 0.00000 44 0.9602 0.00000 45 1.0203 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.3197 2.00000 2 -30.4777 2.00000 3 -30.2083 2.00000 4 -30.1706 2.00000 5 -29.5695 2.00000 6 -29.5252 2.00000 7 -29.4598 2.00000 8 -29.2297 2.00000 9 -27.8305 2.00000 10 -20.3746 2.00000 11 -15.1674 2.00000 12 -14.5889 2.00000 13 -13.8135 2.00000 14 -13.0415 2.00000 15 -12.8140 2.00000 16 -12.6312 2.00000 17 -12.0278 2.00000 18 -11.9823 2.00000 19 -11.9234 2.00000 20 -11.8489 2.00000 21 -11.4990 2.00000 22 -10.8606 2.00000 23 -10.6636 2.00000 24 -10.5550 2.00000 25 -10.4860 2.00000 26 -10.4680 2.00000 27 -10.4117 2.00000 28 -10.3113 2.00000 29 -9.9384 2.00000 30 -9.7930 2.00000 31 -9.7769 2.00000 32 -9.4800 2.00000 33 -9.4353 2.00000 34 -9.4145 2.00000 35 -9.2764 2.00000 36 -9.0812 2.00000 37 -8.7426 2.00000 38 -6.7080 2.01978 39 -6.3531 -0.01665 40 -2.6842 -0.00000 41 -1.6722 -0.00000 42 0.3658 0.00000 43 0.8271 0.00000 44 0.9431 0.00000 45 1.2851 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.3186 2.00000 2 -30.4767 2.00000 3 -30.2074 2.00000 4 -30.1696 2.00000 5 -29.5685 2.00000 6 -29.5238 2.00000 7 -29.4588 2.00000 8 -29.2286 2.00000 9 -27.8294 2.00000 10 -20.3744 2.00000 11 -15.1667 2.00000 12 -14.5894 2.00000 13 -13.8115 2.00000 14 -13.0406 2.00000 15 -12.8134 2.00000 16 -12.6303 2.00000 17 -12.0264 2.00000 18 -11.9776 2.00000 19 -11.9229 2.00000 20 -11.8522 2.00000 21 -11.4983 2.00000 22 -10.8595 2.00000 23 -10.6541 2.00000 24 -10.5597 2.00000 25 -10.4832 2.00000 26 -10.4686 2.00000 27 -10.4138 2.00000 28 -10.3104 2.00000 29 -9.9386 2.00000 30 -9.7919 2.00000 31 -9.7755 2.00000 32 -9.4783 2.00000 33 -9.4345 2.00000 34 -9.4132 2.00000 35 -9.2737 2.00000 36 -9.0804 2.00000 37 -8.7428 2.00000 38 -6.7059 2.01589 39 -6.3498 -0.02262 40 -2.6824 -0.00000 41 -1.6067 -0.00000 42 0.1205 0.00000 43 0.9873 0.00000 44 1.0701 0.00000 45 1.1579 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 19.859 27.716 -0.001 -0.003 0.008 -0.002 -0.005 0.014 27.716 38.687 -0.001 -0.004 0.011 -0.002 -0.007 0.020 -0.001 -0.001 4.371 -0.000 0.001 8.158 -0.000 0.001 -0.003 -0.004 -0.000 4.375 -0.000 -0.000 8.165 -0.001 0.008 0.011 0.001 -0.000 4.376 0.001 -0.001 8.167 -0.002 -0.002 8.158 -0.000 0.001 15.234 -0.000 0.002 -0.005 -0.007 -0.000 8.165 -0.001 -0.000 15.246 -0.002 0.014 0.020 0.001 -0.001 8.167 0.002 -0.002 15.250 total augmentation occupancy for first ion, spin component: 1 11.723 -6.251 1.615 0.247 -0.960 -0.696 -0.105 0.410 -6.251 3.549 -1.058 -0.149 0.588 0.443 0.063 -0.247 1.615 -1.058 5.153 -0.198 0.642 -1.645 0.082 -0.268 0.247 -0.149 -0.198 5.664 0.028 0.082 -1.910 -0.008 -0.960 0.588 0.642 0.028 5.633 -0.268 -0.008 -1.905 -0.696 0.443 -1.645 0.082 -0.268 0.552 -0.034 0.111 -0.105 0.063 0.082 -1.910 -0.008 -0.034 0.678 0.003 0.410 -0.247 -0.268 -0.008 -1.905 0.111 0.003 0.676 ------------------------ 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 619.35347 2430.01550 -1328.87781 -251.16896 -3.10451 -404.04940 Hartree 2390.87411 4221.03142 728.51933 -198.94523 34.92564 -342.78740 E(xc) -406.47167 -406.99796 -407.27527 -0.02140 -0.10961 -0.21558 Local -4069.43471 -7763.09701 -498.22760 441.97451 -50.47741 756.06838 n-local -304.69324 -307.11036 -309.57673 -0.93270 -3.32495 2.26210 augment 146.66101 154.13713 151.02645 1.78965 3.62468 -3.12156 Kinetic 1593.36164 1630.48861 1632.07680 5.02062 19.95595 -7.21974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2707569 -21.4540212 -12.2561973 -2.2835216 1.4897851 0.9368092 in kB -16.4555738 -34.3731464 -19.6366015 -3.6586065 2.3869000 1.5009345 external PRESSURE = -23.4884406 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 ----------------------------------------------------------------------------------------------- 0.852E+01 -.206E+02 -.774E+01 -.120E+02 0.226E+02 0.880E+01 0.333E+01 -.274E+01 -.897E+00 0.168E-02 -.451E-02 -.204E-03 0.174E+01 -.122E+02 -.298E+02 -.983E+01 0.913E+01 0.310E+02 0.750E+01 0.347E+01 -.578E+00 -.180E-02 0.575E-02 0.169E-02 0.649E+02 -.757E+00 -.590E+02 -.777E+02 -.259E+01 0.654E+02 0.124E+02 0.401E+01 -.638E+01 -.805E-03 0.373E-02 0.160E-02 0.271E+02 -.216E+03 0.328E+03 -.251E+02 0.244E+03 -.368E+03 -.184E+01 -.285E+02 0.404E+02 0.706E-03 -.487E-02 0.223E-02 -.150E+03 -.208E+03 -.299E+03 0.173E+03 0.236E+03 0.332E+03 -.225E+02 -.285E+02 -.335E+02 -.442E-03 -.508E-02 -.183E-02 0.378E+03 -.882E+02 -.110E+03 -.426E+03 0.847E+02 0.123E+03 0.478E+02 0.353E+01 -.132E+02 0.429E-02 -.313E-02 -.972E-03 0.364E+03 0.186E+02 -.215E+03 -.405E+03 -.883E+01 0.237E+03 0.410E+02 -.935E+01 -.230E+02 0.378E-02 0.437E-02 -.957E-03 -.428E+02 0.271E+03 -.305E+03 0.539E+02 -.308E+03 0.331E+03 -.104E+02 0.379E+02 -.271E+02 -.426E-02 0.248E-02 0.261E-02 -.400E+03 -.169E+03 0.995E+02 0.437E+03 0.178E+03 -.112E+03 -.375E+02 -.899E+01 0.127E+02 -.117E-01 0.343E-02 0.535E-02 0.232E+03 0.188E+03 0.345E+03 -.246E+03 -.211E+03 -.386E+03 0.141E+02 0.233E+02 0.408E+02 -.465E-02 0.345E-02 0.188E-02 -.936E+02 0.190E+02 0.387E+03 0.792E+02 -.734E+01 -.412E+03 0.145E+02 -.121E+02 0.254E+02 -.155E-01 0.136E-01 -.792E-02 -.436E+03 0.222E+03 -.130E+03 0.459E+03 -.236E+03 0.149E+03 -.226E+02 0.141E+02 -.192E+02 0.925E-02 -.374E-02 0.110E-01 ----------------------------------------------------------------------------------------------- -.457E+02 0.378E+01 0.460E+01 0.000E+00 0.000E+00 0.000E+00 0.457E+02 -.382E+01 -.463E+01 -.194E-01 0.155E-01 0.145E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.09103 7.53154 5.39780 -0.182679 -0.686184 0.167953 3.06649 4.05934 5.35286 -0.600453 0.419461 0.600945 3.68739 5.81174 5.25350 -0.294409 0.665123 0.091851 3.16650 8.41277 4.06670 0.159718 -0.696115 0.193699 3.84415 8.41765 6.49511 -0.012563 -0.686506 -0.263453 1.56317 7.41000 5.81517 0.110087 -0.048394 -0.026442 1.70464 4.43940 6.10794 0.134479 0.419341 -0.225306 3.53027 2.81099 6.27833 0.719614 1.215971 -0.527733 5.03080 6.23899 4.79520 -0.415091 -0.476045 0.291359 2.63234 3.34822 4.00050 -0.139967 0.333101 -0.340867 4.97017 3.92718 4.01018 0.094473 -0.400626 0.065916 5.95709 3.31971 4.89940 0.426790 -0.059127 -0.027922 ----------------------------------------------------------------------------------- total drift: 0.003363 -0.022730 -0.023148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.4988223878 eV energy without entropy= -58.5283891067 energy(sigma->0) = -58.50867796 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.613 0.901 0.467 1.982 2 0.607 0.874 0.447 1.928 3 0.991 1.980 0.016 2.987 4 1.476 3.741 0.006 5.222 5 1.476 3.740 0.006 5.222 6 1.475 3.747 0.006 5.228 7 1.475 3.746 0.006 5.227 8 1.477 3.731 0.006 5.214 9 1.494 3.630 0.009 5.133 10 1.476 3.749 0.006 5.231 11 1.512 3.544 0.009 5.065 12 1.513 3.527 0.009 5.048 -------------------------------------------------- tot 15.58 36.91 0.99 53.49 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 195.928 User time (sec): 195.020 System time (sec): 0.908 Elapsed time (sec): 196.088 Maximum memory used (kb): 915992. Average memory used (kb): N/A Minor page faults: 190949 Major page faults: 0 Voluntary context switches: 2619