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 03:27:17 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 0.301 0.745 0.539- 6 1.58 5 1.58 4 1.58 3 1.78 2 0.312 0.414 0.526- 8 1.59 10 1.61 7 1.62 3 1.81 11 1.97 3 0.376 0.584 0.524- 9 1.41 1 1.78 2 1.81 4 0.317 0.820 0.401- 1 1.58 5 0.382 0.821 0.652- 1 1.58 6 0.148 0.738 0.577- 1 1.58 7 0.180 0.468 0.601- 2 1.62 8 0.371 0.311 0.632- 2 1.59 9 0.513 0.609 0.506- 3 1.41 10 0.245 0.355 0.393- 2 1.61 11 0.471 0.380 0.413- 12 1.63 2 1.97 12 0.609 0.328 0.484- 11 1.63 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) 0.301214860 0.744987060 0.538995910 0.312424580 0.413976710 0.526126470 0.375797570 0.583892140 0.524281540 0.317181000 0.820370710 0.400627000 0.381972250 0.820851280 0.651883640 0.148331990 0.738389730 0.577182740 0.179889430 0.467982100 0.601310620 0.370825520 0.310640590 0.631632570 0.512812590 0.609231520 0.505622730 0.244677050 0.354856080 0.392924690 0.470524640 0.379527390 0.413162910 0.608752260 0.328046480 0.483519920 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) 0.30121486 0.74498706 0.53899591 0.31242458 0.41397671 0.52612647 0.37579757 0.58389214 0.52428154 0.31718100 0.82037071 0.40062700 0.38197225 0.82085128 0.65188364 0.14833199 0.73838973 0.57718274 0.17988943 0.46798210 0.60131062 0.37082552 0.31064059 0.63163257 0.51281259 0.60923152 0.50562273 0.24467705 0.35485608 0.39292469 0.47052464 0.37952739 0.41316291 0.60875226 0.32804648 0.48351992 position of ions in cartesian coordinates (Angst): 3.01214860 7.44987060 5.38995910 3.12424580 4.13976710 5.26126470 3.75797570 5.83892140 5.24281540 3.17181000 8.20370710 4.00627000 3.81972250 8.20851280 6.51883640 1.48331990 7.38389730 5.77182740 1.79889430 4.67982100 6.01310620 3.70825520 3.10640590 6.31632570 5.12812590 6.09231520 5.05622730 2.44677050 3.54856080 3.92924690 4.70524640 3.79527390 4.13162910 6.08752260 3.28046480 4.83519920 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2274 Maximum index for augmentation-charges 4059 (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) : 0.7931194E+03 (-0.2590735E+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 = 1886.24907590 -Hartree energ DENC = -7390.64146879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42595015 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00775395 eigenvalues EBANDS = -450.73576528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.11941457 eV energy without entropy = 793.11166062 energy(sigma->0) = 793.11682992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6915872E+03 (-0.6725079E+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 = 1886.24907590 -Hartree energ DENC = -7390.64146879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42595015 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00152816 eigenvalues EBANDS = -1142.31670648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.53224759 eV energy without entropy = 101.53071943 energy(sigma->0) = 101.53173820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1609024E+03 (-0.1604258E+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 = 1886.24907590 -Hartree energ DENC = -7390.64146879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42595015 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01289060 eigenvalues EBANDS = -1303.23046759 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37015109 eV energy without entropy = -59.38304169 energy(sigma->0) = -59.37444795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4601183E+01 (-0.4565171E+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 = 1886.24907590 -Hartree energ DENC = -7390.64146879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42595015 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162700 eigenvalues EBANDS = -1307.83038743 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.97133453 eV energy without entropy = -63.98296152 energy(sigma->0) = -63.97521019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.8332009E-01 (-0.8318142E-01) number of electron 76.0000423 magnetization augmentation part 11.8341524 magnetization Broyden mixing: rms(total) = 0.20179E+01 rms(broyden)= 0.20084E+01 rms(prec ) = 0.23220E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7390.64146879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42595015 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1307.91367691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.05465462 eV energy without entropy = -64.06625100 energy(sigma->0) = -64.05852008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2131968E+01 (-0.5041314E+01) number of electron 76.0000474 magnetization augmentation part 11.5056159 magnetization Broyden mixing: rms(total) = 0.17632E+01 rms(broyden)= 0.17548E+01 rms(prec ) = 0.24374E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5919 0.5919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7473.85417479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05128923 PAW double counting = 6445.33470748 -6459.32356374 entropy T*S EENTRO = 0.01159709 eigenvalues EBANDS = -1226.12412126 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92268632 eV energy without entropy = -61.93428340 energy(sigma->0) = -61.92655201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1051 total energy-change (2. order) : 0.1359438E+01 (-0.6059991E+01) number of electron 76.0000387 magnetization augmentation part 11.0614910 magnetization Broyden mixing: rms(total) = 0.11190E+01 rms(broyden)= 0.11069E+01 rms(prec ) = 0.13188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8449 1.3734 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7489.62852356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14795320 PAW double counting = 6928.50604510 -6942.64457829 entropy T*S EENTRO = 0.02332127 eigenvalues EBANDS = -1209.94904582 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56324842 eV energy without entropy = -60.58656968 energy(sigma->0) = -60.57102217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.7320070E+00 (-0.1157364E+00) number of electron 76.0000393 magnetization augmentation part 11.0642531 magnetization Broyden mixing: rms(total) = 0.70124E+00 rms(broyden)= 0.70047E+00 rms(prec ) = 0.89561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 0.3714 0.8863 1.7698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7494.96597976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57826135 PAW double counting = 8013.26972205 -8026.35099491 entropy T*S EENTRO = 0.02105854 eigenvalues EBANDS = -1205.36488836 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.83124141 eV energy without entropy = -59.85229995 energy(sigma->0) = -59.83826093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6087907E+00 (-0.9507135E-01) number of electron 76.0000395 magnetization augmentation part 11.0841197 magnetization Broyden mixing: rms(total) = 0.45061E+00 rms(broyden)= 0.45039E+00 rms(prec ) = 0.61472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 1.9683 0.9692 0.3509 0.6520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7497.11670223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82911574 PAW double counting = 8604.09234336 -8616.50053828 entropy T*S EENTRO = 0.01182493 eigenvalues EBANDS = -1203.52007396 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22245076 eV energy without entropy = -59.23427569 energy(sigma->0) = -59.22639240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.9631959E-01 (-0.2203196E+00) number of electron 76.0000431 magnetization augmentation part 11.2346987 magnetization Broyden mixing: rms(total) = 0.57994E+00 rms(broyden)= 0.57164E+00 rms(prec ) = 0.82074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 1.9456 1.2471 0.3329 0.6429 0.6429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7498.09934575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86762159 PAW double counting = 8768.64749307 -8780.84936904 entropy T*S EENTRO = -0.02515906 eigenvalues EBANDS = -1202.64895168 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12613117 eV energy without entropy = -59.10097212 energy(sigma->0) = -59.11774482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1284797E+00 (-0.4910262E+00) number of electron 76.0000395 magnetization augmentation part 11.0864966 magnetization Broyden mixing: rms(total) = 0.37711E+00 rms(broyden)= 0.36924E+00 rms(prec ) = 0.53071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0298 2.2650 1.5745 0.9724 0.3197 0.5236 0.5236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7498.66500309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90420859 PAW double counting = 8784.40312094 -8796.55312558 entropy T*S EENTRO = 0.01166094 eigenvalues EBANDS = -1202.33705231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25461083 eV energy without entropy = -59.26627177 energy(sigma->0) = -59.25849781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) : 0.1259170E+00 (-0.1728389E-01) number of electron 76.0000397 magnetization augmentation part 11.0977412 magnetization Broyden mixing: rms(total) = 0.29391E+00 rms(broyden)= 0.29368E+00 rms(prec ) = 0.42476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 2.4843 1.7929 1.0606 0.6926 0.5778 0.5778 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7499.26953232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93144987 PAW double counting = 8807.16906610 -8819.23959765 entropy T*S EENTRO = 0.04879913 eigenvalues EBANDS = -1201.75045863 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12869380 eV energy without entropy = -59.17749293 energy(sigma->0) = -59.14496018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1570205E-01 (-0.1231454E+00) number of electron 76.0000431 magnetization augmentation part 11.2408448 magnetization Broyden mixing: rms(total) = 0.55985E+00 rms(broyden)= 0.55272E+00 rms(prec ) = 0.79882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 2.3489 1.9544 1.0762 0.8349 0.6107 0.4911 0.4911 0.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7499.79037409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95621311 PAW double counting = 8798.07148356 -8810.11767975 entropy T*S EENTRO = -0.02967682 eigenvalues EBANDS = -1201.21594155 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14439586 eV energy without entropy = -59.11471904 energy(sigma->0) = -59.13450358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.6434695E-01 (-0.1296053E+00) number of electron 76.0000399 magnetization augmentation part 11.1072215 magnetization Broyden mixing: rms(total) = 0.22134E+00 rms(broyden)= 0.21136E+00 rms(prec ) = 0.30785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0188 2.5355 2.0885 1.1943 0.9158 0.6600 0.5060 0.5060 0.3329 0.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.36882897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00610403 PAW double counting = 8796.73811010 -8808.79225948 entropy T*S EENTRO = 0.03787310 eigenvalues EBANDS = -1200.68262737 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08004891 eV energy without entropy = -59.11792201 energy(sigma->0) = -59.09267327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 774 total energy-change (2. order) :-0.2870607E-01 (-0.6405565E-02) number of electron 76.0000407 magnetization augmentation part 11.1363616 magnetization Broyden mixing: rms(total) = 0.42304E-01 rms(broyden)= 0.41935E-01 rms(prec ) = 0.61050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0642 2.4753 2.2157 1.2946 1.2946 0.9562 0.5855 0.5855 0.3299 0.4521 0.4521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.52728953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98437969 PAW double counting = 8790.55340146 -8802.59594681 entropy T*S EENTRO = 0.01124951 eigenvalues EBANDS = -1200.51612898 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10875498 eV energy without entropy = -59.12000448 energy(sigma->0) = -59.11250481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4385395E-02 (-0.7709468E-04) number of electron 76.0000407 magnetization augmentation part 11.1379867 magnetization Broyden mixing: rms(total) = 0.33350E-01 rms(broyden)= 0.33296E-01 rms(prec ) = 0.48612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 2.7925 2.4488 1.9297 1.0729 1.0229 1.0229 0.3303 0.5724 0.5724 0.4649 0.4649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.55239966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97861017 PAW double counting = 8788.19691877 -8800.23223265 entropy T*S EENTRO = 0.00988677 eigenvalues EBANDS = -1200.49550345 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11314037 eV energy without entropy = -59.12302714 energy(sigma->0) = -59.11643596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) :-0.2218539E-02 (-0.4471926E-03) number of electron 76.0000409 magnetization augmentation part 11.1465936 magnetization Broyden mixing: rms(total) = 0.16867E-01 rms(broyden)= 0.15844E-01 rms(prec ) = 0.23353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 2.8845 2.5758 2.0807 1.1247 1.1247 0.9786 0.9786 0.5785 0.5785 0.3302 0.4630 0.4630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.68023180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97756466 PAW double counting = 8787.26097969 -8799.29020348 entropy T*S EENTRO = 0.00297406 eigenvalues EBANDS = -1200.36802172 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11535891 eV energy without entropy = -59.11833297 energy(sigma->0) = -59.11635026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1365615E-02 (-0.2403419E-04) number of electron 76.0000409 magnetization augmentation part 11.1480040 magnetization Broyden mixing: rms(total) = 0.24330E-01 rms(broyden)= 0.24244E-01 rms(prec ) = 0.35315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1798 2.9462 2.6002 2.1375 1.3121 1.3121 0.9289 0.8515 0.8515 0.3302 0.4633 0.4633 0.5706 0.5706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.71104541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97644503 PAW double counting = 8787.72406912 -8799.75413432 entropy T*S EENTRO = 0.00196934 eigenvalues EBANDS = -1200.33560797 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11672453 eV energy without entropy = -59.11869387 energy(sigma->0) = -59.11738097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1524206E-04 (-0.4189720E-04) number of electron 76.0000409 magnetization augmentation part 11.1454410 magnetization Broyden mixing: rms(total) = 0.98803E-02 rms(broyden)= 0.98116E-02 rms(prec ) = 0.14392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 3.6609 2.5380 2.2090 2.0258 1.1274 1.1274 0.9670 0.9670 0.8614 0.3302 0.4632 0.4632 0.5748 0.5748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.77287292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97708159 PAW double counting = 8788.52950230 -8800.56313042 entropy T*S EENTRO = 0.00385962 eigenvalues EBANDS = -1200.27275962 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11673977 eV energy without entropy = -59.12059939 energy(sigma->0) = -59.11802631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3207676E-03 (-0.4814004E-05) number of electron 76.0000408 magnetization augmentation part 11.1447259 magnetization Broyden mixing: rms(total) = 0.54164E-02 rms(broyden)= 0.53686E-02 rms(prec ) = 0.79417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 4.5516 2.5786 2.5786 1.9885 1.1167 1.1167 1.0249 1.0249 0.9457 0.9457 0.3302 0.4632 0.4632 0.5744 0.5744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.78423644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97652988 PAW double counting = 8788.65454341 -8800.68872976 entropy T*S EENTRO = 0.00445546 eigenvalues EBANDS = -1200.26120278 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11706054 eV energy without entropy = -59.12151599 energy(sigma->0) = -59.11854569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.1588367E-03 (-0.1064825E-05) number of electron 76.0000408 magnetization augmentation part 11.1444399 magnetization Broyden mixing: rms(total) = 0.39379E-02 rms(broyden)= 0.39253E-02 rms(prec ) = 0.57627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 5.3405 2.7834 2.5605 1.7854 1.5911 1.1180 1.1180 1.0605 1.0605 0.8936 0.8936 0.3302 0.4632 0.4632 0.5744 0.5744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.79206539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97643627 PAW double counting = 8788.88884064 -8800.92313364 entropy T*S EENTRO = 0.00466596 eigenvalues EBANDS = -1200.25354289 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11721937 eV energy without entropy = -59.12188533 energy(sigma->0) = -59.11877469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.6983983E-04 (-0.1472316E-05) number of electron 76.0000408 magnetization augmentation part 11.1439900 magnetization Broyden mixing: rms(total) = 0.15143E-02 rms(broyden)= 0.14752E-02 rms(prec ) = 0.21601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 6.4080 2.9330 2.5304 2.5304 1.5763 1.5763 1.0497 1.0497 1.0139 1.0139 0.9415 0.9415 0.3302 0.4632 0.4632 0.5744 0.5744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.79555212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97640798 PAW double counting = 8788.94109078 -8800.97499202 entropy T*S EENTRO = 0.00498339 eigenvalues EBANDS = -1200.25080691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11728921 eV energy without entropy = -59.12227261 energy(sigma->0) = -59.11895034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.4900549E-04 (-0.2557676E-05) number of electron 76.0000408 magnetization augmentation part 11.1433850 magnetization Broyden mixing: rms(total) = 0.21396E-02 rms(broyden)= 0.20894E-02 rms(prec ) = 0.30245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 6.8803 3.2062 2.4069 2.4069 1.7348 1.7348 1.1211 1.1211 0.3302 0.4632 0.4632 0.5744 0.5744 1.1557 0.9769 0.9769 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.79615594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97631852 PAW double counting = 8788.67011642 -8800.70362331 entropy T*S EENTRO = 0.00543741 eigenvalues EBANDS = -1200.25101101 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11733822 eV energy without entropy = -59.12277563 energy(sigma->0) = -59.11915069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9588694E-05 (-0.5185435E-06) number of electron 76.0000408 magnetization augmentation part 11.1433850 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.24907590 -Hartree energ DENC = -7500.79534923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97624946 PAW double counting = 8788.62184108 -8800.65539768 entropy T*S EENTRO = 0.00524027 eigenvalues EBANDS = -1200.25151139 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11734781 eV energy without entropy = -59.12258807 energy(sigma->0) = -59.11909456 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.2506 2 -95.9497 3 -76.3165 4 -86.0942 5 -86.0892 6 -86.1471 7 -85.1595 8 -85.5396 9 -87.2207 10 -85.6088 11 -87.1066 12 -85.8097 E-fermi : -7.0478 XC(G=0): -2.1772 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7981 2.00000 2 -31.0073 2.00000 3 -30.7620 2.00000 4 -30.1036 2.00000 5 -30.0610 2.00000 6 -30.0271 2.00000 7 -29.5734 2.00000 8 -29.1272 2.00000 9 -27.4750 2.00000 10 -21.1180 2.00000 11 -15.1561 2.00000 12 -14.5821 2.00000 13 -13.6883 2.00000 14 -13.2272 2.00000 15 -12.9631 2.00000 16 -12.5223 2.00000 17 -12.3444 2.00000 18 -12.1633 2.00000 19 -12.0008 2.00000 20 -11.7781 2.00000 21 -11.2225 2.00000 22 -11.0728 2.00000 23 -10.9927 2.00000 24 -10.9768 2.00000 25 -10.7743 2.00000 26 -10.5813 2.00000 27 -10.4524 2.00000 28 -10.3670 2.00000 29 -10.2719 2.00000 30 -9.9542 2.00000 31 -9.9406 2.00000 32 -9.8990 2.00000 33 -9.4052 2.00000 34 -9.1709 2.00000 35 -9.1322 2.00000 36 -8.6827 2.00000 37 -8.5287 2.00000 38 -7.1937 1.93953 39 -6.8987 0.05069 40 -2.2013 -0.00000 41 -0.8103 0.00000 42 0.6840 0.00000 43 0.9192 0.00000 44 1.2300 0.00000 45 1.3868 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.161E+02 0.513E+01 0.777E+01 -.568E-13 0.000E+00 -.426E-13 0.160E+02 -.510E+01 -.778E+01 0.196E-01 -.201E-01 -.158E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.01215 7.44987 5.38996 0.063070 -0.006425 -0.001734 3.12425 4.13977 5.26126 -0.055668 0.243223 0.009828 3.75798 5.83892 5.24282 -0.119834 -0.173171 0.072832 3.17181 8.20371 4.00627 0.059811 -0.036031 0.074017 3.81972 8.20851 6.51884 -0.024244 0.020795 -0.061947 1.48332 7.38390 5.77183 0.108977 -0.075512 -0.044153 1.79889 4.67982 6.01311 -0.083172 -0.092063 -0.009112 3.70826 3.10641 6.31633 -0.001608 0.070987 -0.114593 5.12813 6.09232 5.05623 -0.053809 -0.013903 -0.037098 2.44677 3.54856 3.92925 0.025308 0.022566 0.140784 4.70525 3.79527 4.13163 0.175232 -0.019787 0.068973 6.08752 3.28046 4.83520 -0.094063 0.059321 -0.097798 ----------------------------------------------------------------------------------- total drift: 0.010758 0.008346 -0.025214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1173478059 eV energy without entropy= -59.1225880725 energy(sigma->0) = -59.11909456 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.945 0.499 2.069 2 0.601 0.900 0.483 1.984 3 0.998 2.020 0.023 3.041 4 1.476 3.746 0.006 5.228 5 1.476 3.746 0.006 5.228 6 1.477 3.745 0.006 5.228 7 1.474 3.750 0.006 5.230 8 1.475 3.748 0.006 5.229 9 1.495 3.634 0.012 5.140 10 1.477 3.738 0.006 5.221 11 1.505 3.576 0.005 5.086 12 1.511 3.520 0.003 5.034 -------------------------------------------------- tot 15.59 37.07 1.06 53.72 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 191.920 User time (sec): 190.860 System time (sec): 1.060 Elapsed time (sec): 192.117 Maximum memory used (kb): 912044. Average memory used (kb): N/A Minor page faults: 183133 Major page faults: 0 Voluntary context switches: 3497