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 00:58:54 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 0.303 0.746 0.543- 6 1.59 5 1.59 4 1.59 3 1.74 2 0.295 0.420 0.536- 7 1.58 8 1.58 10 1.59 3 1.75 3 0.361 0.583 0.530- 9 1.45 1 1.74 2 1.75 4 0.319 0.824 0.406- 1 1.59 5 0.387 0.827 0.651- 1 1.59 6 0.149 0.739 0.584- 1 1.59 7 0.159 0.454 0.609- 2 1.58 8 0.372 0.313 0.624- 2 1.58 9 0.496 0.608 0.484- 3 1.45 10 0.261 0.351 0.397- 2 1.59 11 0.509 0.375 0.396- 12 1.44 12 0.611 0.332 0.487- 11 1.44 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) 0.302956990 0.745667750 0.543252370 0.295424930 0.420083510 0.536412340 0.361024020 0.582667090 0.529843350 0.319381310 0.824346450 0.405669010 0.387354530 0.826994030 0.650789700 0.149462620 0.739349690 0.584488970 0.159326400 0.454445150 0.609146790 0.372449690 0.312656380 0.623713180 0.495953030 0.608372070 0.483757720 0.261303830 0.351356620 0.397372740 0.508927430 0.375148390 0.395768700 0.610838960 0.331664660 0.487055860 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) 0.30295699 0.74566775 0.54325237 0.29542493 0.42008351 0.53641234 0.36102402 0.58266709 0.52984335 0.31938131 0.82434645 0.40566901 0.38735453 0.82699403 0.65078970 0.14946262 0.73934969 0.58448897 0.15932640 0.45444515 0.60914679 0.37244969 0.31265638 0.62371318 0.49595303 0.60837207 0.48375772 0.26130383 0.35135662 0.39737274 0.50892743 0.37514839 0.39576870 0.61083896 0.33166466 0.48705586 position of ions in cartesian coordinates (Angst): 3.02956990 7.45667750 5.43252370 2.95424930 4.20083510 5.36412340 3.61024020 5.82667090 5.29843350 3.19381310 8.24346450 4.05669010 3.87354530 8.26994030 6.50789700 1.49462620 7.39349690 5.84488970 1.59326400 4.54445150 6.09146790 3.72449690 3.12656380 6.23713180 4.95953030 6.08372070 4.83757720 2.61303830 3.51356620 3.97372740 5.08927430 3.75148390 3.95768700 6.10838960 3.31664660 4.87055860 -------------------------------------------------------------------------------------------------------- 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 2275 Maximum index for augmentation-charges 4063 (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 : 904 total energy-change (2. order) : 0.8035876E+03 (-0.2578505E+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 = 1786.49793651 -Hartree energ DENC = -7290.02411777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46710531 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00272273 eigenvalues EBANDS = -441.16443965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.58763034 eV energy without entropy = 803.59035306 energy(sigma->0) = 803.58853791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6955209E+03 (-0.6785544E+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 = 1786.49793651 -Hartree energ DENC = -7290.02411777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46710531 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00899897 eigenvalues EBANDS = -1136.69709496 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.06669672 eV energy without entropy = 108.05769775 energy(sigma->0) = 108.06369707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1677672E+03 (-0.1673345E+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 = 1786.49793651 -Hartree energ DENC = -7290.02411777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46710531 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144950 eigenvalues EBANDS = -1304.45675461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70051239 eV energy without entropy = -59.70196190 energy(sigma->0) = -59.70099556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5066522E+01 (-0.5049858E+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 = 1786.49793651 -Hartree energ DENC = -7290.02411777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46710531 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01214465 eigenvalues EBANDS = -1309.53397182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.76703447 eV energy without entropy = -64.77917911 energy(sigma->0) = -64.77108268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5996105E-01 (-0.5985450E-01) number of electron 76.0000012 magnetization augmentation part 11.8764238 magnetization Broyden mixing: rms(total) = 0.20426E+01 rms(broyden)= 0.20344E+01 rms(prec ) = 0.23335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7290.02411777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46710531 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01214465 eigenvalues EBANDS = -1309.59393287 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.82699552 eV energy without entropy = -64.83914017 energy(sigma->0) = -64.83104374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5132636E+01 (-0.1778635E+01) number of electron 76.0000002 magnetization augmentation part 11.1937510 magnetization Broyden mixing: rms(total) = 0.10827E+01 rms(broyden)= 0.10820E+01 rms(prec ) = 0.11440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 1.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7376.12781610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29897304 PAW double counting = 6491.99140522 -6506.07892342 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1222.02003525 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69435993 eV energy without entropy = -59.70595622 energy(sigma->0) = -59.69822536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2643413E+00 (-0.1204633E+00) number of electron 76.0000002 magnetization augmentation part 11.1464637 magnetization Broyden mixing: rms(total) = 0.41836E+00 rms(broyden)= 0.41829E+00 rms(prec ) = 0.45312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 1.0932 1.7165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7390.41710371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34329778 PAW double counting = 7950.56782268 -7963.61310336 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1209.55296865 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43001867 eV energy without entropy = -59.44161497 energy(sigma->0) = -59.43388410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2084497E-01 (-0.1607681E-01) number of electron 76.0000003 magnetization augmentation part 11.1510754 magnetization Broyden mixing: rms(total) = 0.13267E+00 rms(broyden)= 0.13265E+00 rms(prec ) = 0.14983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5166 2.3185 1.1157 1.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7396.64784361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77911485 PAW double counting = 8712.49195133 -8724.90740337 entropy T*S EENTRO = 0.01159664 eigenvalues EBANDS = -1204.36702983 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40917369 eV energy without entropy = -59.42077033 energy(sigma->0) = -59.41303924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.6090482E-02 (-0.2354932E-02) number of electron 76.0000002 magnetization augmentation part 11.1495334 magnetization Broyden mixing: rms(total) = 0.36431E-01 rms(broyden)= 0.36366E-01 rms(prec ) = 0.44194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.3947 1.4175 1.0305 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7401.13361118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06283649 PAW double counting = 9005.23602043 -9017.39610808 entropy T*S EENTRO = 0.01164517 eigenvalues EBANDS = -1200.42648730 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41526418 eV energy without entropy = -59.42690934 energy(sigma->0) = -59.41914590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1638346E-02 (-0.5920905E-03) number of electron 76.0000002 magnetization augmentation part 11.1476000 magnetization Broyden mixing: rms(total) = 0.18712E-01 rms(broyden)= 0.18707E-01 rms(prec ) = 0.24917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 2.4055 1.7460 1.0010 1.0010 0.9613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7402.30716691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11369568 PAW double counting = 8997.04421183 -9009.17890706 entropy T*S EENTRO = 0.01171259 eigenvalues EBANDS = -1199.33088895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41690252 eV energy without entropy = -59.42861512 energy(sigma->0) = -59.42080672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.1488472E-02 (-0.1396735E-03) number of electron 76.0000002 magnetization augmentation part 11.1484634 magnetization Broyden mixing: rms(total) = 0.70841E-02 rms(broyden)= 0.70749E-02 rms(prec ) = 0.13158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 2.4072 2.0911 1.0984 0.9876 0.9949 0.9949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7402.91328530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12467940 PAW double counting = 8974.09227809 -8986.21715750 entropy T*S EENTRO = 0.01179485 eigenvalues EBANDS = -1198.74714084 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41839099 eV energy without entropy = -59.43018585 energy(sigma->0) = -59.42232261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1335065E-02 (-0.2631617E-04) number of electron 76.0000002 magnetization augmentation part 11.1481883 magnetization Broyden mixing: rms(total) = 0.31398E-02 rms(broyden)= 0.31378E-02 rms(prec ) = 0.83146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 2.7444 2.4646 1.4534 1.0664 0.9324 0.9614 0.9614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7403.48136662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13920879 PAW double counting = 8963.66738532 -8975.79230016 entropy T*S EENTRO = 0.01191150 eigenvalues EBANDS = -1198.19500518 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41972606 eV energy without entropy = -59.43163756 energy(sigma->0) = -59.42369656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1520141E-02 (-0.2280728E-04) number of electron 76.0000002 magnetization augmentation part 11.1479302 magnetization Broyden mixing: rms(total) = 0.27292E-02 rms(broyden)= 0.27280E-02 rms(prec ) = 0.52981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 2.8877 2.4001 1.7659 0.9821 0.9821 1.1281 0.9599 0.8388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.07253984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14992982 PAW double counting = 8955.60344883 -8967.72922737 entropy T*S EENTRO = 0.01207269 eigenvalues EBANDS = -1197.61537063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42124620 eV energy without entropy = -59.43331889 energy(sigma->0) = -59.42527043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.8690626E-03 (-0.1329413E-04) number of electron 76.0000002 magnetization augmentation part 11.1479204 magnetization Broyden mixing: rms(total) = 0.17446E-02 rms(broyden)= 0.17432E-02 rms(prec ) = 0.34977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 3.0178 2.3038 2.3038 1.2202 0.9559 0.9559 1.0329 1.0329 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.32581835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15170248 PAW double counting = 8959.33812475 -8971.46296980 entropy T*S EENTRO = 0.01218489 eigenvalues EBANDS = -1197.36577953 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42211526 eV energy without entropy = -59.43430015 energy(sigma->0) = -59.42617689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.6757348E-03 (-0.7166845E-05) number of electron 76.0000002 magnetization augmentation part 11.1479071 magnetization Broyden mixing: rms(total) = 0.91387E-03 rms(broyden)= 0.91206E-03 rms(prec ) = 0.17485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 4.5019 2.6166 2.3905 1.6112 0.9562 0.9562 1.0487 1.0067 1.0067 0.8136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.58253044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15287002 PAW double counting = 8963.76183462 -8975.88594335 entropy T*S EENTRO = 0.01230433 eigenvalues EBANDS = -1197.11176648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42279100 eV energy without entropy = -59.43509533 energy(sigma->0) = -59.42689244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 686 total energy-change (2. order) :-0.1905741E-03 (-0.2443842E-05) number of electron 76.0000002 magnetization augmentation part 11.1479316 magnetization Broyden mixing: rms(total) = 0.61154E-03 rms(broyden)= 0.61102E-03 rms(prec ) = 0.11108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 5.1325 2.6862 2.4072 1.8261 0.9515 0.9515 1.1331 1.1331 1.0602 0.8627 0.8194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.68656222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15274381 PAW double counting = 8963.21709860 -8975.34137559 entropy T*S EENTRO = 0.01236228 eigenvalues EBANDS = -1197.00768875 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42298157 eV energy without entropy = -59.43534385 energy(sigma->0) = -59.42710233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1675902E-03 (-0.1120764E-05) number of electron 76.0000002 magnetization augmentation part 11.1479327 magnetization Broyden mixing: rms(total) = 0.29533E-03 rms(broyden)= 0.29485E-03 rms(prec ) = 0.61519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8252 6.0758 2.8162 2.3669 2.2458 1.4686 0.9457 0.9457 1.1928 1.0033 1.0033 0.8359 1.0023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.71671710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15242727 PAW double counting = 8962.87481759 -8974.99943785 entropy T*S EENTRO = 0.01237406 eigenvalues EBANDS = -1196.97705342 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42314916 eV energy without entropy = -59.43552322 energy(sigma->0) = -59.42727385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1071199E-03 (-0.6553114E-06) number of electron 76.0000002 magnetization augmentation part 11.1479294 magnetization Broyden mixing: rms(total) = 0.16777E-03 rms(broyden)= 0.16768E-03 rms(prec ) = 0.32407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9426 7.0607 3.1598 2.7512 2.4723 1.7380 0.9500 0.9500 1.1803 1.1803 1.1154 0.9756 0.8600 0.8600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.73085082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15234310 PAW double counting = 8962.40295414 -8974.52788720 entropy T*S EENTRO = 0.01237528 eigenvalues EBANDS = -1196.96263108 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42325628 eV energy without entropy = -59.43563156 energy(sigma->0) = -59.42738137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.5292722E-04 (-0.3742416E-06) number of electron 76.0000002 magnetization augmentation part 11.1479293 magnetization Broyden mixing: rms(total) = 0.13246E-03 rms(broyden)= 0.13241E-03 rms(prec ) = 0.17880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9442 7.2904 3.6793 2.5706 2.2846 1.9713 1.3265 1.3265 0.9514 0.9514 1.0835 1.0835 1.0054 0.8474 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.73547220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15231010 PAW double counting = 8962.23861449 -8974.36355263 entropy T*S EENTRO = 0.01237193 eigenvalues EBANDS = -1196.95802120 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42330921 eV energy without entropy = -59.43568114 energy(sigma->0) = -59.42743319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1553969E-04 (-0.1045632E-06) number of electron 76.0000002 magnetization augmentation part 11.1479249 magnetization Broyden mixing: rms(total) = 0.48094E-04 rms(broyden)= 0.48047E-04 rms(prec ) = 0.85276E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0804 8.0050 4.6033 2.9259 2.4860 2.2811 1.7316 0.9501 0.9501 1.1975 1.1975 1.1195 1.1195 0.9502 0.8442 0.8442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.73640922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15229652 PAW double counting = 8962.58797008 -8974.71278160 entropy T*S EENTRO = 0.01237075 eigenvalues EBANDS = -1196.95721156 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42332475 eV energy without entropy = -59.43569550 energy(sigma->0) = -59.42744833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 491 total energy-change (2. order) :-0.1071666E-04 (-0.8643015E-07) number of electron 76.0000002 magnetization augmentation part 11.1479225 magnetization Broyden mixing: rms(total) = 0.26420E-04 rms(broyden)= 0.26389E-04 rms(prec ) = 0.36441E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0338 8.1487 4.7952 2.8905 2.4915 2.2887 1.7203 1.2676 1.2676 0.9507 0.9507 1.0781 1.0781 0.9570 0.9570 0.8494 0.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.73714716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15228950 PAW double counting = 8962.53478713 -8974.65955550 entropy T*S EENTRO = 0.01236947 eigenvalues EBANDS = -1196.95651918 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42333546 eV energy without entropy = -59.43570493 energy(sigma->0) = -59.42745862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.5147949E-06 (-0.1606506E-07) number of electron 76.0000002 magnetization augmentation part 11.1479225 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1786.49793651 -Hartree energ DENC = -7404.73692334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15226995 PAW double counting = 8962.53272752 -8974.65748911 entropy T*S EENTRO = 0.01236958 eigenvalues EBANDS = -1196.95673087 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.42333598 eV energy without entropy = -59.43570556 energy(sigma->0) = -59.42745917 -------------------------------------------------------------------------------------------------------- average 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0.003 0.736 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 917.13878 2119.12017 -1249.76585 -351.62819 90.47656 -364.19969 Hartree 2630.29532 3974.07042 800.37070 -273.29413 101.64181 -329.17741 E(xc) -407.40360 -408.20891 -408.17784 -0.03545 -0.05622 -0.13562 Local -4598.38896 -7216.51026 -647.96143 614.61518 -205.77343 707.42116 n-local -302.20379 -307.51741 -309.52598 -1.59426 -2.20455 2.97427 augment 145.18685 156.32125 150.56635 1.98723 2.69137 -4.06622 Kinetic 1585.79041 1649.37169 1633.20216 8.64630 13.75756 -13.23097 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5063544 -13.2744138 -11.2132525 -1.3033322 0.5331126 -0.4144797 in kB -15.2308656 -21.2679649 -17.9656189 -2.0881694 0.8541410 -0.6640699 external PRESSURE = -18.1548165 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 ----------------------------------------------------------------------------------------------- 0.299E+02 -.530E+02 -.155E+02 -.301E+02 0.518E+02 0.155E+02 0.106E+00 0.123E+01 0.396E-01 0.122E-05 -.256E-04 0.241E-04 0.399E+02 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total charge # of ion s p d tot ------------------------------------------ 1 0.622 0.942 0.496 2.061 2 0.621 0.944 0.502 2.067 3 0.979 2.078 0.020 3.076 4 1.475 3.746 0.006 5.227 5 1.475 3.747 0.006 5.227 6 1.475 3.746 0.006 5.227 7 1.475 3.753 0.006 5.234 8 1.475 3.749 0.006 5.231 9 1.492 3.642 0.010 5.144 10 1.475 3.749 0.006 5.230 11 1.511 3.541 0.010 5.061 12 1.512 3.528 0.010 5.050 -------------------------------------------------- tot 15.59 37.16 1.08 53.83 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): 177.015 User time (sec): 176.175 System time (sec): 0.840 Elapsed time (sec): 177.552 Maximum memory used (kb): 914052. Average memory used (kb): N/A Minor page faults: 173901 Major page faults: 0 Voluntary context switches: 3493