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 04:12:13 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 0.768 0.545- 6 1.58 4 1.58 5 1.58 3 1.84 2 0.302 0.365 0.502- 8 1.57 10 1.58 11 1.58 7 1.59 3 0.406 0.615 0.558- 9 1.36 1 1.84 4 0.321 0.828 0.399- 1 1.58 5 0.371 0.860 0.655- 1 1.58 6 0.154 0.741 0.579- 1 1.58 7 0.208 0.476 0.568- 2 1.59 8 0.358 0.278 0.620- 2 1.57 9 0.526 0.648 0.504- 3 1.36 10 0.206 0.285 0.405- 2 1.58 11 0.418 0.415 0.408- 2 1.58 12 0.649 0.294 0.504- 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) 0.305180580 0.768233070 0.544827300 0.301786020 0.364978750 0.502300170 0.406103980 0.614744250 0.558421700 0.321067110 0.827851350 0.399164480 0.371306330 0.860104100 0.655422050 0.153677570 0.740603400 0.579303120 0.207521070 0.475700750 0.567593880 0.357577870 0.277609100 0.620015170 0.526182960 0.647834240 0.503839660 0.206340150 0.285391950 0.404697650 0.418472730 0.415253580 0.407928660 0.649187330 0.294447330 0.503756870 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) 0.30518058 0.76823307 0.54482730 0.30178602 0.36497875 0.50230017 0.40610398 0.61474425 0.55842170 0.32106711 0.82785135 0.39916448 0.37130633 0.86010410 0.65542205 0.15367757 0.74060340 0.57930312 0.20752107 0.47570075 0.56759388 0.35757787 0.27760910 0.62001517 0.52618296 0.64783424 0.50383966 0.20634015 0.28539195 0.40469765 0.41847273 0.41525358 0.40792866 0.64918733 0.29444733 0.50375687 position of ions in cartesian coordinates (Angst): 3.05180580 7.68233070 5.44827300 3.01786020 3.64978750 5.02300170 4.06103980 6.14744250 5.58421700 3.21067110 8.27851350 3.99164480 3.71306330 8.60104100 6.55422050 1.53677570 7.40603400 5.79303120 2.07521070 4.75700750 5.67593880 3.57577870 2.77609100 6.20015170 5.26182960 6.47834240 5.03839660 2.06340150 2.85391950 4.04697650 4.18472730 4.15253580 4.07928660 6.49187330 2.94447330 5.03756870 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2275 Maximum index for augmentation-charges 4066 (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) : 0.7865281E+03 (-0.2595520E+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 = 1454.55474052 -Hartree energ DENC = -6954.49214197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62425471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00845003 eigenvalues EBANDS = -460.96415839 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.52811350 eV energy without entropy = 786.53656353 energy(sigma->0) = 786.53093017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6874812E+03 (-0.6716337E+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 = 1454.55474052 -Hartree energ DENC = -6954.49214197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62425471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01364253 eigenvalues EBANDS = -1148.44013955 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.04693984 eV energy without entropy = 99.06058237 energy(sigma->0) = 99.05148735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1611088E+03 (-0.1604075E+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 = 1454.55474052 -Hartree energ DENC = -6954.49214197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62425471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00260817 eigenvalues EBANDS = -1309.56522344 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.06189336 eV energy without entropy = -62.06450153 energy(sigma->0) = -62.06276275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4380437E+01 (-0.4368056E+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 = 1454.55474052 -Hartree energ DENC = -6954.49214197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62425471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01166747 eigenvalues EBANDS = -1313.95471946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.44233008 eV energy without entropy = -66.45399755 energy(sigma->0) = -66.44621924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.9076061E-01 (-0.9059514E-01) number of electron 75.9999973 magnetization augmentation part 12.0784011 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20759E+01 rms(prec ) = 0.25579E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -6954.49214197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62425471 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -1314.04540881 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.53309069 eV energy without entropy = -66.54468690 energy(sigma->0) = -66.53695610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) : 0.1965291E+01 (-0.9309001E+01) number of electron 75.9999993 magnetization augmentation part 10.9997383 magnetization Broyden mixing: rms(total) = 0.20054E+01 rms(broyden)= 0.20020E+01 rms(prec ) = 0.26753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5267 0.5267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7053.33867645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59873836 PAW double counting = 6562.14385741 -6577.09408374 entropy T*S EENTRO = -0.14757590 eigenvalues EBANDS = -1217.01730408 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.56780009 eV energy without entropy = -64.42022419 energy(sigma->0) = -64.51860812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3218762E+01 (-0.3723758E+01) number of electron 75.9999967 magnetization augmentation part 11.2982005 magnetization Broyden mixing: rms(total) = 0.10645E+01 rms(broyden)= 0.10605E+01 rms(prec ) = 0.14503E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 1.3641 0.3392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7053.69057496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28726867 PAW double counting = 7066.18044395 -7080.14566858 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1214.27934791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.34903793 eV energy without entropy = -61.36063453 energy(sigma->0) = -61.35290347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1839789E+01 (-0.1297539E+00) number of electron 75.9999972 magnetization augmentation part 11.1664185 magnetization Broyden mixing: rms(total) = 0.36565E+00 rms(broyden)= 0.36514E+00 rms(prec ) = 0.45950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0953 1.9348 1.0164 0.3346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7063.02020967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13285071 PAW double counting = 8173.71298031 -8186.91816914 entropy T*S EENTRO = -0.07063879 eigenvalues EBANDS = -1204.63330621 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50924848 eV energy without entropy = -59.43860969 energy(sigma->0) = -59.48570222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.9708616E+00 (-0.1087173E+01) number of electron 76.0000007 magnetization augmentation part 11.0218780 magnetization Broyden mixing: rms(total) = 0.13209E+01 rms(broyden)= 0.13161E+01 rms(prec ) = 0.19779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 1.9312 1.0642 0.3278 0.3278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7064.59953166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43386699 PAW double counting = 9028.95679167 -9041.30188270 entropy T*S EENTRO = -0.13166389 eigenvalues EBANDS = -1205.12493479 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.48011007 eV energy without entropy = -60.34844618 energy(sigma->0) = -60.43622211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.8639686E+00 (-0.6075291E+00) number of electron 75.9999967 magnetization augmentation part 11.2457907 magnetization Broyden mixing: rms(total) = 0.68986E+00 rms(broyden)= 0.68090E+00 rms(prec ) = 0.10673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 2.3533 1.0151 1.0151 0.3110 0.3110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7066.09919186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46335455 PAW double counting = 9034.78331174 -9047.09798460 entropy T*S EENTRO = 0.06187180 eigenvalues EBANDS = -1203.01474745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61614151 eV energy without entropy = -59.67801331 energy(sigma->0) = -59.63676544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.5571073E+00 (-0.1073515E+01) number of electron 75.9999983 magnetization augmentation part 11.0181816 magnetization Broyden mixing: rms(total) = 0.12448E+01 rms(broyden)= 0.12411E+01 rms(prec ) = 0.19038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 2.3545 1.1040 1.1040 0.3111 0.3111 0.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7067.72958679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62657002 PAW double counting = 9213.99542405 -9226.18383760 entropy T*S EENTRO = -0.14505263 eigenvalues EBANDS = -1202.02401013 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.17324877 eV energy without entropy = -60.02819614 energy(sigma->0) = -60.12489789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.7416947E+00 (-0.7789044E-01) number of electron 75.9999979 magnetization augmentation part 11.1221082 magnetization Broyden mixing: rms(total) = 0.29655E+00 rms(broyden)= 0.29387E+00 rms(prec ) = 0.44706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 2.3761 1.4410 0.9983 0.6637 0.3258 0.2481 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.60737339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65801798 PAW double counting = 9194.15740194 -9206.34884839 entropy T*S EENTRO = -0.13989913 eigenvalues EBANDS = -1200.43809735 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43155403 eV energy without entropy = -59.29165490 energy(sigma->0) = -59.38492099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) :-0.1101968E+00 (-0.9545226E-02) number of electron 75.9999971 magnetization augmentation part 11.2228377 magnetization Broyden mixing: rms(total) = 0.56736E+00 rms(broyden)= 0.56461E+00 rms(prec ) = 0.88578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8784 2.4424 1.5977 1.0140 0.5840 0.5840 0.3101 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.85038494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61222189 PAW double counting = 9169.90810360 -9182.07656427 entropy T*S EENTRO = 0.01859098 eigenvalues EBANDS = -1200.44096242 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54175084 eV energy without entropy = -59.56034183 energy(sigma->0) = -59.54794784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.4643703E-01 (-0.2255943E-02) number of electron 75.9999976 magnetization augmentation part 11.1640888 magnetization Broyden mixing: rms(total) = 0.73741E-01 rms(broyden)= 0.71634E-01 rms(prec ) = 0.11826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9562 2.5280 2.0666 1.0480 0.8928 0.8928 0.3526 0.3526 0.2361 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.80862888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62295078 PAW double counting = 9166.12663075 -9178.28508356 entropy T*S EENTRO = -0.09500612 eigenvalues EBANDS = -1200.34342110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49531382 eV energy without entropy = -59.40030770 energy(sigma->0) = -59.46364511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 950 total energy-change (2. order) :-0.1680572E-01 (-0.2497204E-03) number of electron 75.9999977 magnetization augmentation part 11.1629289 magnetization Broyden mixing: rms(total) = 0.56214E-01 rms(broyden)= 0.55937E-01 rms(prec ) = 0.89899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 2.6500 2.2057 1.0598 0.9387 0.9387 0.5134 0.3710 0.3710 0.2388 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.65092177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60617705 PAW double counting = 9140.26999941 -9152.41778894 entropy T*S EENTRO = -0.09823177 eigenvalues EBANDS = -1200.50859782 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51211954 eV energy without entropy = -59.41388777 energy(sigma->0) = -59.47937562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 937 total energy-change (2. order) :-0.7768639E-02 (-0.2304585E-03) number of electron 75.9999975 magnetization augmentation part 11.1774821 magnetization Broyden mixing: rms(total) = 0.17379E+00 rms(broyden)= 0.17368E+00 rms(prec ) = 0.27152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9779 2.7976 2.2493 1.3887 1.0246 0.8526 0.8526 0.2383 0.2383 0.3629 0.3629 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.52561679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59570980 PAW double counting = 9134.11445928 -9146.25832481 entropy T*S EENTRO = -0.07789609 eigenvalues EBANDS = -1200.65546387 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51988818 eV energy without entropy = -59.44199209 energy(sigma->0) = -59.49392282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.2140484E-02 (-0.8627357E-04) number of electron 75.9999976 magnetization augmentation part 11.1727139 magnetization Broyden mixing: rms(total) = 0.13452E+00 rms(broyden)= 0.13451E+00 rms(prec ) = 0.20951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 3.3693 2.4055 2.1055 0.9360 0.9360 0.8908 0.8908 0.2383 0.2383 0.3689 0.3689 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.41409241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59367456 PAW double counting = 9133.33489662 -9145.47887588 entropy T*S EENTRO = -0.08534097 eigenvalues EBANDS = -1200.75525392 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51774769 eV energy without entropy = -59.43240672 energy(sigma->0) = -59.48930070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.2216076E-02 (-0.5292569E-03) number of electron 75.9999978 magnetization augmentation part 11.1457451 magnetization Broyden mixing: rms(total) = 0.88302E-01 rms(broyden)= 0.87347E-01 rms(prec ) = 0.13668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 3.4884 2.3608 2.3608 0.9837 0.9837 0.8590 0.8590 0.6759 0.2383 0.2383 0.3640 0.3640 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.32430212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59471330 PAW double counting = 9140.08156191 -9152.23168608 entropy T*S EENTRO = -0.11945969 eigenvalues EBANDS = -1200.80803540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51996377 eV energy without entropy = -59.40050408 energy(sigma->0) = -59.48014387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3449518E-02 (-0.2747526E-03) number of electron 75.9999976 magnetization augmentation part 11.1644253 magnetization Broyden mixing: rms(total) = 0.70578E-01 rms(broyden)= 0.70278E-01 rms(prec ) = 0.10925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 3.9608 2.4698 2.3848 1.0941 1.0941 1.0061 1.0061 0.7112 0.7112 0.2383 0.2383 0.3641 0.3641 0.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.34942913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58946720 PAW double counting = 9144.96426448 -9157.11479120 entropy T*S EENTRO = -0.09637339 eigenvalues EBANDS = -1200.80379556 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52341329 eV energy without entropy = -59.42703990 energy(sigma->0) = -59.49128883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) :-0.5590348E-03 (-0.2127508E-03) number of electron 75.9999978 magnetization augmentation part 11.1475363 magnetization Broyden mixing: rms(total) = 0.73350E-01 rms(broyden)= 0.73026E-01 rms(prec ) = 0.11416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 4.8307 2.7187 2.2280 1.8189 0.9690 0.9690 0.9795 0.7932 0.7932 0.2383 0.2383 0.3601 0.3601 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.29080269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58895046 PAW double counting = 9145.64190466 -9157.79304115 entropy T*S EENTRO = -0.11757689 eigenvalues EBANDS = -1200.84065103 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52397232 eV energy without entropy = -59.40639544 energy(sigma->0) = -59.48478003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.2385674E-03 (-0.5317329E-04) number of electron 75.9999977 magnetization augmentation part 11.1552029 magnetization Broyden mixing: rms(total) = 0.99060E-02 rms(broyden)= 0.96304E-02 rms(prec ) = 0.14968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 5.5846 2.8639 2.2378 2.0072 0.9654 0.9219 0.9219 0.8525 0.8525 0.5479 0.2383 0.2383 0.3656 0.3656 0.3655 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.29760151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58676780 PAW double counting = 9145.81360403 -9157.96539656 entropy T*S EENTRO = -0.10867019 eigenvalues EBANDS = -1200.83968165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52373376 eV energy without entropy = -59.41506357 energy(sigma->0) = -59.48751036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 710 total energy-change (2. order) :-0.7285808E-03 (-0.1164373E-04) number of electron 75.9999977 magnetization augmentation part 11.1592422 magnetization Broyden mixing: rms(total) = 0.24448E-01 rms(broyden)= 0.24330E-01 rms(prec ) = 0.37924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 5.9278 2.9366 2.3343 1.9515 1.1078 1.1078 0.9672 0.9672 0.8139 0.8139 0.2383 0.2383 0.4642 0.3615 0.3615 0.3928 0.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.30695650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58584961 PAW double counting = 9145.93617231 -9158.08819872 entropy T*S EENTRO = -0.10360369 eigenvalues EBANDS = -1200.83496966 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52446234 eV energy without entropy = -59.42085865 energy(sigma->0) = -59.48992777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.1079070E-03 (-0.8595092E-05) number of electron 75.9999977 magnetization augmentation part 11.1559313 magnetization Broyden mixing: rms(total) = 0.37507E-02 rms(broyden)= 0.35771E-02 rms(prec ) = 0.55700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 6.5270 3.0335 2.5268 1.8200 1.8200 0.9589 0.9589 0.9765 0.9765 0.7958 0.7958 0.2383 0.2383 0.5028 0.3625 0.3625 0.3860 0.3439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.30631121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58634594 PAW double counting = 9145.92629587 -9158.07837597 entropy T*S EENTRO = -0.10778963 eigenvalues EBANDS = -1200.83197955 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52457024 eV energy without entropy = -59.41678062 energy(sigma->0) = -59.48864037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.2078315E-03 (-0.1405590E-05) number of electron 75.9999977 magnetization augmentation part 11.1567997 magnetization Broyden mixing: rms(total) = 0.39045E-02 rms(broyden)= 0.38985E-02 rms(prec ) = 0.61265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 6.7272 3.2622 2.5637 1.9154 1.9154 0.9497 0.9497 1.0021 1.0021 0.7633 0.6811 0.6811 0.2383 0.2383 0.4699 0.3622 0.3622 0.3880 0.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.31753937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58646435 PAW double counting = 9145.71225838 -9157.86423740 entropy T*S EENTRO = -0.10668064 eigenvalues EBANDS = -1200.82228770 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52477807 eV energy without entropy = -59.41809743 energy(sigma->0) = -59.48921786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.5986609E-04 (-0.4399394E-06) number of electron 75.9999977 magnetization augmentation part 11.1564700 magnetization Broyden mixing: rms(total) = 0.12903E-02 rms(broyden)= 0.12818E-02 rms(prec ) = 0.19855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 6.9951 3.6013 2.5802 2.3811 1.7015 1.0668 1.0668 0.9901 0.9740 0.9740 0.8272 0.8272 0.2383 0.2383 0.4888 0.3623 0.3623 0.3873 0.3400 0.3582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.32055309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58654816 PAW double counting = 9145.44539563 -9157.59726873 entropy T*S EENTRO = -0.10708120 eigenvalues EBANDS = -1200.81912302 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52483794 eV energy without entropy = -59.41775674 energy(sigma->0) = -59.48914421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.2604448E-04 (-0.1699246E-06) number of electron 75.9999977 magnetization augmentation part 11.1563984 magnetization Broyden mixing: rms(total) = 0.63554E-03 rms(broyden)= 0.62751E-03 rms(prec ) = 0.99344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 7.4352 3.8693 2.7761 2.4091 1.9222 1.2750 1.0256 1.0256 1.0061 1.0061 0.8690 0.8181 0.8181 0.2383 0.2383 0.4906 0.3623 0.3623 0.3869 0.3471 0.3374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.32123347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58650397 PAW double counting = 9145.20692021 -9157.35869914 entropy T*S EENTRO = -0.10717282 eigenvalues EBANDS = -1200.81842704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52486399 eV energy without entropy = -59.41769116 energy(sigma->0) = -59.48913971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1511570E-04 (-0.1062079E-06) number of electron 75.9999977 magnetization augmentation part 11.1562061 magnetization Broyden mixing: rms(total) = 0.10441E-02 rms(broyden)= 0.10386E-02 rms(prec ) = 0.16175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 7.5883 4.1967 2.7863 2.3714 1.6683 1.6683 1.2117 1.0903 1.0903 1.0357 0.9116 0.9116 0.8335 0.8335 0.2383 0.2383 0.4918 0.3624 0.3624 0.3868 0.3464 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.32111629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58643936 PAW double counting = 9145.15171879 -9157.30337170 entropy T*S EENTRO = -0.10742123 eigenvalues EBANDS = -1200.81837234 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52487910 eV energy without entropy = -59.41745787 energy(sigma->0) = -59.48907203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.5625322E-05 (-0.8635345E-07) number of electron 75.9999977 magnetization augmentation part 11.1562061 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1454.55474052 -Hartree energ DENC = -7068.32287888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58640651 PAW double counting = 9145.18278162 -9157.33442297 entropy T*S EENTRO = -0.10705419 eigenvalues EBANDS = -1200.81696112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52488473 eV energy without 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3471250 -8.6468551 -10.8636374 1.2427741 0.3115411 0.1911039 in kB -16.5779291 -13.8537953 -17.4054735 1.9911445 0.4991440 0.3061823 external PRESSURE = -15.9457326 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 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.939 0.485 2.061 2 0.613 0.959 0.560 2.133 3 1.089 1.808 0.028 2.924 4 1.477 3.742 0.006 5.225 5 1.477 3.740 0.006 5.224 6 1.477 3.742 0.006 5.226 7 1.476 3.752 0.006 5.233 8 1.475 3.752 0.006 5.234 9 1.497 3.626 0.015 5.139 10 1.474 3.754 0.006 5.234 11 1.478 3.745 0.006 5.228 12 1.495 3.553 0.000 5.048 -------------------------------------------------- tot 15.66 37.11 1.13 53.91 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 199.665 User time (sec): 198.673 System time (sec): 0.992 Elapsed time (sec): 199.777 Maximum memory used (kb): 911524. Average memory used (kb): N/A Minor page faults: 194871 Major page faults: 0 Voluntary context switches: 2655