vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 02:48:45 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 0.770 0.539- 6 1.57 4 1.58 5 1.59 3 1.88 2 0.332 0.349 0.509- 8 1.58 10 1.60 7 1.63 11 1.66 3 0.419 0.621 0.553- 9 1.35 1 1.88 4 0.315 0.838 0.397- 1 1.58 5 0.375 0.853 0.654- 1 1.59 6 0.155 0.740 0.575- 1 1.57 7 0.231 0.457 0.577- 2 1.63 8 0.355 0.251 0.631- 2 1.58 9 0.533 0.662 0.494- 3 1.35 10 0.239 0.275 0.401- 2 1.60 11 0.413 0.455 0.410- 2 1.66 12 0.552 0.302 0.508- 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) 0.305242060 0.769725250 0.538635010 0.332275690 0.348843070 0.508703590 0.418611750 0.620958940 0.553101560 0.315338150 0.837754600 0.396639840 0.375451940 0.853307070 0.653825850 0.155051140 0.739867400 0.574749730 0.230860170 0.456742950 0.576891220 0.354514040 0.251106520 0.631436140 0.533184840 0.662348000 0.493944370 0.239237550 0.274991810 0.401289740 0.412971600 0.454790580 0.410072000 0.551664810 0.302315590 0.507981720 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) 0.30524206 0.76972525 0.53863501 0.33227569 0.34884307 0.50870359 0.41861175 0.62095894 0.55310156 0.31533815 0.83775460 0.39663984 0.37545194 0.85330707 0.65382585 0.15505114 0.73986740 0.57474973 0.23086017 0.45674295 0.57689122 0.35451404 0.25110652 0.63143614 0.53318484 0.66234800 0.49394437 0.23923755 0.27499181 0.40128974 0.41297160 0.45479058 0.41007200 0.55166481 0.30231559 0.50798172 position of ions in cartesian coordinates (Angst): 3.05242060 7.69725250 5.38635010 3.32275690 3.48843070 5.08703590 4.18611750 6.20958940 5.53101560 3.15338150 8.37754600 3.96639840 3.75451940 8.53307070 6.53825850 1.55051140 7.39867400 5.74749730 2.30860170 4.56742950 5.76891220 3.54514040 2.51106520 6.31436140 5.33184840 6.62348000 4.93944370 2.39237550 2.74991810 4.01289740 4.12971600 4.54790580 4.10072000 5.51664810 3.02315590 5.07981720 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4053 (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) : 0.7891347E+03 (-0.2591908E+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 = 1738.25137982 -Hartree energ DENC = -7242.78493442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80742806 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00004932 eigenvalues EBANDS = -453.95298773 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 789.13470507 eV energy without entropy = 789.13475439 energy(sigma->0) = 789.13472151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6887572E+03 (-0.6719199E+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 = 1738.25137982 -Hartree energ DENC = -7242.78493442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80742806 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00320528 eigenvalues EBANDS = -1142.71347412 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.37747327 eV energy without entropy = 100.37426799 energy(sigma->0) = 100.37640485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.1622314E+03 (-0.1616893E+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 = 1738.25137982 -Hartree energ DENC = -7242.78493442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80742806 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00599110 eigenvalues EBANDS = -1304.94763120 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85389798 eV energy without entropy = -61.85988909 energy(sigma->0) = -61.85589502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.4502858E+01 (-0.4475759E+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 = 1738.25137982 -Hartree energ DENC = -7242.78493442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80742806 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162641 eigenvalues EBANDS = -1309.45612426 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.35675574 eV energy without entropy = -66.36838215 energy(sigma->0) = -66.36063121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.8230565E-01 (-0.8218227E-01) number of electron 75.9999799 magnetization augmentation part 12.0749244 magnetization Broyden mixing: rms(total) = 0.19927E+01 rms(broyden)= 0.19892E+01 rms(prec ) = 0.24197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7242.78493442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80742806 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1309.53839986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.43906139 eV energy without entropy = -66.45065774 energy(sigma->0) = -66.44292684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.4234990E+01 (-0.5456967E+01) number of electron 75.9999801 magnetization augmentation part 10.9706997 magnetization Broyden mixing: rms(total) = 0.21702E+01 rms(broyden)= 0.21622E+01 rms(prec ) = 0.28585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4623 0.4623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7344.01899044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61630335 PAW double counting = 6464.27537139 -6479.16867521 entropy T*S EENTRO = 0.01730558 eigenvalues EBANDS = -1207.90927012 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.20407185 eV energy without entropy = -62.22137743 energy(sigma->0) = -62.20984038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.5322894E+00 (-0.8230153E+01) number of electron 75.9999808 magnetization augmentation part 11.2845864 magnetization Broyden mixing: rms(total) = 0.10279E+01 rms(broyden)= 0.10167E+01 rms(prec ) = 0.13176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8096 1.3038 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7342.28820387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45697420 PAW double counting = 6858.94761629 -6872.92987194 entropy T*S EENTRO = 0.01159670 eigenvalues EBANDS = -1209.85377748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.67178247 eV energy without entropy = -61.68337918 energy(sigma->0) = -61.67564804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 934 total energy-change (2. order) : 0.1109333E+01 (-0.1066561E+00) number of electron 75.9999808 magnetization augmentation part 11.2068662 magnetization Broyden mixing: rms(total) = 0.64682E+00 rms(broyden)= 0.64605E+00 rms(prec ) = 0.91126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 0.3372 1.0093 1.9993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7352.51279527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13546940 PAW double counting = 7839.70100583 -7852.87031016 entropy T*S EENTRO = 0.01159661 eigenvalues EBANDS = -1200.01129914 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56244912 eV energy without entropy = -60.57404573 energy(sigma->0) = -60.56631466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.6352465E+00 (-0.4679251E+00) number of electron 75.9999787 magnetization augmentation part 11.0120915 magnetization Broyden mixing: rms(total) = 0.13410E+01 rms(broyden)= 0.13349E+01 rms(prec ) = 0.19602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8531 1.9593 1.0169 0.3307 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7356.58854912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57276761 PAW double counting = 8681.61351579 -8693.81991638 entropy T*S EENTRO = -0.09652389 eigenvalues EBANDS = -1196.59238022 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92720259 eV energy without entropy = -59.83067871 energy(sigma->0) = -59.89502796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2413845E+00 (-0.5345030E+00) number of electron 75.9999807 magnetization augmentation part 11.1820649 magnetization Broyden mixing: rms(total) = 0.34560E+00 rms(broyden)= 0.32883E+00 rms(prec ) = 0.52442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 2.0067 1.1291 0.8772 0.3196 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7356.66395706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58098991 PAW double counting = 8645.15350584 -8657.37394396 entropy T*S EENTRO = 0.04181706 eigenvalues EBANDS = -1196.40811353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68581814 eV energy without entropy = -59.72763519 energy(sigma->0) = -59.69975716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.2720498E-01 (-0.1650798E-01) number of electron 75.9999807 magnetization augmentation part 11.1448982 magnetization Broyden mixing: rms(total) = 0.10516E+00 rms(broyden)= 0.10391E+00 rms(prec ) = 0.14724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 1.6575 1.6575 0.9201 0.9201 0.3195 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.13814688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58743491 PAW double counting = 8707.74945083 -8719.83892048 entropy T*S EENTRO = -0.00686087 eigenvalues EBANDS = -1195.99545426 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65861316 eV energy without entropy = -59.65175229 energy(sigma->0) = -59.65632620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1476917E+00 (-0.5475122E-01) number of electron 75.9999808 magnetization augmentation part 11.1980778 magnetization Broyden mixing: rms(total) = 0.38261E+00 rms(broyden)= 0.38173E+00 rms(prec ) = 0.58633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9607 2.0303 1.6992 1.0950 0.7070 0.7070 0.3197 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.03697779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56758447 PAW double counting = 8689.04232414 -8701.07115849 entropy T*S EENTRO = 0.03306455 eigenvalues EBANDS = -1196.32502535 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.80630487 eV energy without entropy = -59.83936941 energy(sigma->0) = -59.81732638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1032536E+00 (-0.5025247E-02) number of electron 75.9999807 magnetization augmentation part 11.1904900 magnetization Broyden mixing: rms(total) = 0.40186E+00 rms(broyden)= 0.40170E+00 rms(prec ) = 0.60823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 2.4197 1.9010 1.0770 0.6967 0.6967 0.3203 0.1670 0.5290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7358.07233828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65283523 PAW double counting = 8710.93838471 -8722.95300585 entropy T*S EENTRO = 0.06021563 eigenvalues EBANDS = -1195.31302634 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70305130 eV energy without entropy = -59.76326692 energy(sigma->0) = -59.72312317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.6431700E-01 (-0.3059512E-01) number of electron 75.9999807 magnetization augmentation part 11.1123714 magnetization Broyden mixing: rms(total) = 0.30783E+00 rms(broyden)= 0.30212E+00 rms(prec ) = 0.41182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 2.3585 1.9308 1.0253 0.7868 0.7868 0.5502 0.3196 0.1668 0.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7358.27168302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69026481 PAW double counting = 8716.01264417 -8727.99798143 entropy T*S EENTRO = -0.05897834 eigenvalues EBANDS = -1194.99688410 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63873430 eV energy without entropy = -59.57975596 energy(sigma->0) = -59.61907485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.1220008E-02 (-0.3990677E-02) number of electron 75.9999807 magnetization augmentation part 11.1387433 magnetization Broyden mixing: rms(total) = 0.90351E-01 rms(broyden)= 0.89708E-01 rms(prec ) = 0.10304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 2.5028 2.0378 1.2824 1.0294 0.9037 0.5695 0.5695 0.3181 0.1670 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7358.19746280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67658637 PAW double counting = 8709.91362033 -8721.90301470 entropy T*S EENTRO = -0.02818252 eigenvalues EBANDS = -1195.08294458 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63751429 eV energy without entropy = -59.60933177 energy(sigma->0) = -59.62812012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) :-0.1848196E-01 (-0.3397516E-02) number of electron 75.9999807 magnetization augmentation part 11.1644847 magnetization Broyden mixing: rms(total) = 0.18425E+00 rms(broyden)= 0.18295E+00 rms(prec ) = 0.27916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 2.4524 2.4096 1.4508 0.9819 0.9819 0.6385 0.6385 0.5259 0.1670 0.3176 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7358.04959715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66006285 PAW double counting = 8696.37218814 -8708.36363861 entropy T*S EENTRO = 0.00905535 eigenvalues EBANDS = -1195.26795044 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65599625 eV energy without entropy = -59.66505160 energy(sigma->0) = -59.65901470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) :-0.1241101E-01 (-0.9409610E-03) number of electron 75.9999807 magnetization augmentation part 11.1759945 magnetization Broyden mixing: rms(total) = 0.27466E+00 rms(broyden)= 0.27438E+00 rms(prec ) = 0.41155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 2.8571 2.3715 1.5747 1.0515 1.0515 0.7006 0.7006 0.5987 0.5987 0.3181 0.1670 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.80755737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64557284 PAW double counting = 8688.90835733 -8700.90306180 entropy T*S EENTRO = 0.02769130 eigenvalues EBANDS = -1195.52329317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66840726 eV energy without entropy = -59.69609856 energy(sigma->0) = -59.67763769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 963 total energy-change (2. order) : 0.2393163E-01 (-0.2535290E-02) number of electron 75.9999806 magnetization augmentation part 11.1515302 magnetization Broyden mixing: rms(total) = 0.70231E-01 rms(broyden)= 0.68773E-01 rms(prec ) = 0.99950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 2.8933 2.3735 1.4798 1.0985 1.0985 0.6390 0.6390 0.5753 0.5753 0.1670 0.3178 0.3873 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.64114187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64820370 PAW double counting = 8690.98135546 -8702.97270930 entropy T*S EENTRO = -0.02234860 eigenvalues EBANDS = -1195.62171861 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64447562 eV energy without entropy = -59.62212702 energy(sigma->0) = -59.63702609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1113535E-01 (-0.5572260E-04) number of electron 75.9999805 magnetization augmentation part 11.1506522 magnetization Broyden mixing: rms(total) = 0.55212E-01 rms(broyden)= 0.55069E-01 rms(prec ) = 0.79822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 3.1546 2.2918 1.8671 0.9829 0.9829 1.0360 1.0360 0.9407 0.6096 0.6096 0.6478 0.3180 0.1670 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.56892221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63805686 PAW double counting = 8691.18775335 -8703.17624631 entropy T*S EENTRO = -0.02477445 eigenvalues EBANDS = -1195.69536182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65561097 eV energy without entropy = -59.63083652 energy(sigma->0) = -59.64735282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.5131219E-02 (-0.1212825E-02) number of electron 75.9999804 magnetization augmentation part 11.1354768 magnetization Broyden mixing: rms(total) = 0.86481E-01 rms(broyden)= 0.85649E-01 rms(prec ) = 0.12944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 3.1441 2.7989 2.1545 1.4454 1.4454 0.9236 0.9236 0.9037 0.6229 0.6229 0.6293 0.1670 0.3180 0.5241 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.38751309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63225060 PAW double counting = 8698.48696924 -8710.47324529 entropy T*S EENTRO = -0.04939388 eigenvalues EBANDS = -1195.85369338 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66074219 eV energy without entropy = -59.61134832 energy(sigma->0) = -59.64427757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2199518E-03 (-0.2935944E-03) number of electron 75.9999805 magnetization augmentation part 11.1442088 magnetization Broyden mixing: rms(total) = 0.11190E-01 rms(broyden)= 0.10488E-01 rms(prec ) = 0.13885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1959 4.8743 2.6507 2.1579 1.1522 1.1522 1.0112 1.0112 0.9535 0.9535 0.6224 0.6224 0.6136 0.6136 0.3180 0.1670 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.30082061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62745148 PAW double counting = 8701.18099889 -8713.16791456 entropy T*S EENTRO = -0.03316398 eigenvalues EBANDS = -1195.95139699 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66096215 eV energy without entropy = -59.62779817 energy(sigma->0) = -59.64990749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 971 total energy-change (2. order) :-0.1433137E-02 (-0.2936062E-04) number of electron 75.9999805 magnetization augmentation part 11.1417722 magnetization Broyden mixing: rms(total) = 0.26839E-01 rms(broyden)= 0.26824E-01 rms(prec ) = 0.40517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 5.0453 2.7186 2.0659 1.1735 1.1735 1.2489 1.1076 1.1076 0.9007 0.9007 0.6181 0.6181 0.5963 0.5923 0.1670 0.3180 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.30268590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62676692 PAW double counting = 8700.63545141 -8712.62196412 entropy T*S EENTRO = -0.03742052 eigenvalues EBANDS = -1195.94642669 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66239528 eV energy without entropy = -59.62497477 energy(sigma->0) = -59.64992178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.3809552E-03 (-0.1882876E-04) number of electron 75.9999805 magnetization augmentation part 11.1407546 magnetization Broyden mixing: rms(total) = 0.34658E-01 rms(broyden)= 0.34646E-01 rms(prec ) = 0.52251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 5.0653 2.6610 2.2611 1.1926 1.1926 1.3752 1.3752 0.9403 0.9403 0.9579 0.6196 0.6196 0.6976 0.6976 0.6109 0.1670 0.3180 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.30418866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62660987 PAW double counting = 8699.37450261 -8711.36074749 entropy T*S EENTRO = -0.03881035 eigenvalues EBANDS = -1195.94402583 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66277624 eV energy without entropy = -59.62396589 energy(sigma->0) = -59.64983945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.1371722E-03 (-0.2608336E-04) number of electron 75.9999805 magnetization augmentation part 11.1430183 magnetization Broyden mixing: rms(total) = 0.13549E-01 rms(broyden)= 0.13454E-01 rms(prec ) = 0.20100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 6.0336 2.7960 2.3458 1.7773 1.7773 1.1343 1.1343 1.1146 0.9766 0.9766 0.6177 0.6177 0.7310 0.7310 0.6569 0.6569 0.1670 0.3180 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.34079439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62829430 PAW double counting = 8699.22424013 -8711.21114636 entropy T*S EENTRO = -0.03456600 eigenvalues EBANDS = -1195.91255035 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66263907 eV energy without entropy = -59.62807306 energy(sigma->0) = -59.65111706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 686 total energy-change (2. order) :-0.6712878E-03 (-0.5719952E-04) number of electron 75.9999805 magnetization augmentation part 11.1462797 magnetization Broyden mixing: rms(total) = 0.17478E-01 rms(broyden)= 0.17254E-01 rms(prec ) = 0.25947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 6.3743 3.5847 2.5077 1.9423 1.4613 1.4613 1.0987 1.0987 0.9646 0.9646 0.9812 0.6195 0.6195 0.7122 0.6745 0.6745 0.5757 0.3180 0.1670 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.36652927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62895436 PAW double counting = 8698.90993229 -8710.89807056 entropy T*S EENTRO = -0.02879929 eigenvalues EBANDS = -1195.89268149 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66331035 eV energy without entropy = -59.63451106 energy(sigma->0) = -59.65371059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1493266E-03 (-0.2697998E-05) number of electron 75.9999805 magnetization augmentation part 11.1457204 magnetization Broyden mixing: rms(total) = 0.11958E-01 rms(broyden)= 0.11956E-01 rms(prec ) = 0.18034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 7.0269 3.0616 2.4633 2.1491 1.9606 1.9606 1.1047 1.1047 0.9790 0.9790 1.0308 0.6182 0.6182 0.7746 0.7746 0.6826 0.6826 0.6059 0.1670 0.3180 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.35961639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62865738 PAW double counting = 8699.02399428 -8711.01195992 entropy T*S EENTRO = -0.02997967 eigenvalues EBANDS = -1195.89843896 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66345968 eV energy without entropy = -59.63348001 energy(sigma->0) = -59.65346646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.7713341E-05 (-0.1411333E-04) number of electron 75.9999805 magnetization augmentation part 11.1438659 magnetization Broyden mixing: rms(total) = 0.53988E-02 rms(broyden)= 0.52254E-02 rms(prec ) = 0.78197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 7.5012 3.5252 2.4771 2.4771 1.7241 1.7241 1.3188 1.3188 1.0737 1.0737 0.9160 0.9160 0.8576 0.8576 0.6181 0.6181 0.6615 0.6615 0.6040 0.1670 0.3180 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.34361188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62819366 PAW double counting = 8699.01452785 -8711.00253179 entropy T*S EENTRO = -0.03344707 eigenvalues EBANDS = -1195.91048179 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66346739 eV energy without entropy = -59.63002033 energy(sigma->0) = -59.65231837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 579 total energy-change (2. order) :-0.7573294E-04 (-0.1033839E-05) number of electron 75.9999805 magnetization augmentation part 11.1442734 magnetization Broyden mixing: rms(total) = 0.16684E-02 rms(broyden)= 0.16683E-02 rms(prec ) = 0.24588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 7.7145 3.7660 2.7856 2.4599 1.7507 1.7507 1.6865 1.0783 1.0783 1.0469 1.0469 0.9797 0.9797 0.9190 0.6181 0.6181 0.8054 0.6695 0.6695 0.6077 0.1670 0.3180 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.34219752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62809917 PAW double counting = 8699.04155748 -8711.02976521 entropy T*S EENTRO = -0.03271842 eigenvalues EBANDS = -1195.91240223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66354313 eV energy without entropy = -59.63082470 energy(sigma->0) = -59.65263699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1277098E-04 (-0.3843242E-06) number of electron 75.9999805 magnetization augmentation part 11.1445439 magnetization Broyden mixing: rms(total) = 0.81171E-03 rms(broyden)= 0.78845E-03 rms(prec ) = 0.11869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 7.8069 4.0735 2.6409 2.2851 1.9065 1.9065 1.8568 1.0744 1.0744 1.0549 1.0549 0.1670 0.2597 0.3180 0.9628 0.9628 0.8991 0.8991 0.6181 0.6181 0.6683 0.6683 0.7171 0.6089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.34166634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62812781 PAW double counting = 8699.07998736 -8711.06833584 entropy T*S EENTRO = -0.03224136 eigenvalues EBANDS = -1195.91331113 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66355590 eV energy without entropy = -59.63131454 energy(sigma->0) = -59.65280878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6621751E-05 (-0.3654286E-07) number of electron 75.9999805 magnetization augmentation part 11.1445439 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1738.25137982 -Hartree energ DENC = -7357.34165540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62816406 PAW double counting = 8699.09708547 -8711.08543824 entropy T*S EENTRO = -0.03215134 eigenvalues EBANDS = -1195.91345068 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66356252 eV energy without entropy = -59.63141118 energy(sigma->0) = -59.65284541 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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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 107.02483 2956.91056 -1325.68882 54.63954 2.55508 -232.79147 Hartree 1950.05319 4714.19543 693.05968 -14.81193 48.36119 -152.66075 E(xc) -406.83800 -407.50478 -407.76576 0.14925 -0.12568 -0.40333 Local -3134.22173 -8776.06048 -451.67177 -19.94611 -53.26369 372.25855 n-local -306.43854 -307.68104 -301.30868 2.23159 0.36436 0.37201 augment 150.13939 152.89012 150.01534 -2.27378 0.65676 1.32408 Kinetic 1605.71307 1636.94489 1612.17692 -18.20043 0.98425 11.34745 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.4891522 -10.2266749 -11.1044445 1.7881443 -0.4677377 -0.5534515 in kB -23.2141911 -16.3849467 -17.7912893 2.8649243 -0.7493988 -0.8867274 external PRESSURE = -19.1301424 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 ----------------------------------------------------------------------------------------------- 0.334E+02 -.249E+02 -.509E+01 -.331E+02 0.255E+02 0.521E+01 -.197E+00 -.699E+00 -.131E+00 0.707E-02 -.858E-02 0.112E-02 -.800E+01 0.699E+02 0.468E+01 0.519E+00 -.713E+02 -.362E+01 0.802E+01 0.146E+01 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-.125E+03 -.336E+02 0.369E+03 0.148E+03 0.556E+02 -.395E+03 -.230E+02 -.217E+02 0.257E+02 -.136E-01 0.332E-01 0.388E-02 -.372E+03 0.153E+03 0.533E+01 0.384E+03 -.156E+03 -.497E+01 -.140E+02 0.281E+01 -.561E+00 -.277E-02 0.737E-02 -.368E-03 ----------------------------------------------------------------------------------------------- -.122E+02 0.186E+02 0.398E+01 0.000E+00 0.000E+00 -.213E-13 0.122E+02 -.187E+02 -.398E+01 -.491E-01 0.326E-01 0.159E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05242 7.69725 5.38635 0.116275 -0.086315 -0.010060 3.32276 3.48843 5.08704 0.528442 0.027922 -0.241689 4.18612 6.20959 5.53102 0.159142 0.225550 0.044279 3.15338 8.37755 3.96640 0.077252 -0.044157 0.095978 3.75452 8.53307 6.53826 -0.134161 0.082722 -0.131899 1.55051 7.39867 5.74750 0.154096 -0.121973 -0.003126 2.30860 4.56743 5.76891 0.277696 -0.138421 -0.084481 3.54514 2.51107 6.31436 -0.224612 -0.284120 0.292408 5.33185 6.62348 4.93944 0.071380 0.189729 0.047878 2.39238 2.74992 4.01290 0.537400 -0.249455 0.159899 4.12972 4.54791 4.10072 -0.408547 0.350046 0.037171 5.51665 3.02316 5.07982 -1.154364 0.048472 -0.206357 ----------------------------------------------------------------------------------- total drift: -0.009553 -0.021748 0.019123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6635625191 eV energy without entropy= -59.6314111801 energy(sigma->0) = -59.65284541 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.634 0.931 0.480 2.045 2 0.592 0.877 0.487 1.956 3 1.104 1.761 0.029 2.893 4 1.478 3.741 0.006 5.225 5 1.478 3.735 0.006 5.220 6 1.478 3.741 0.006 5.225 7 1.473 3.749 0.005 5.227 8 1.477 3.747 0.006 5.230 9 1.498 3.628 0.015 5.142 10 1.474 3.747 0.006 5.227 11 1.485 3.705 0.005 5.195 12 1.488 3.609 0.001 5.098 -------------------------------------------------- tot 15.66 36.97 1.05 53.68 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 203.675 User time (sec): 202.519 System time (sec): 1.156 Elapsed time (sec): 203.914 Maximum memory used (kb): 915280. Average memory used (kb): N/A Minor page faults: 207866 Major page faults: 0 Voluntary context switches: 5507