vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 02:38:22 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 0.755 0.540- 6 1.57 5 1.58 4 1.58 3 1.83 2 0.319 0.395 0.513- 8 1.60 10 1.60 7 1.64 11 1.69 3 2.08 3 0.383 0.592 0.528- 9 1.38 1 1.83 2 2.08 4 0.315 0.828 0.400- 1 1.58 5 0.380 0.833 0.652- 1 1.58 6 0.150 0.744 0.577- 1 1.57 7 0.197 0.470 0.595- 2 1.64 8 0.365 0.289 0.623- 2 1.60 9 0.514 0.629 0.505- 3 1.38 10 0.227 0.330 0.399- 2 1.60 11 0.454 0.400 0.414- 2 1.69 12 0.617 0.308 0.501- 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) 0.301463240 0.755341280 0.539635020 0.318597900 0.395072740 0.513447530 0.383340370 0.591989450 0.527888840 0.315448250 0.827925140 0.400132840 0.380360500 0.832907740 0.652181830 0.149750170 0.744387160 0.577188020 0.197038380 0.470165900 0.594737550 0.365369730 0.288718450 0.622864410 0.514406220 0.628610150 0.504772260 0.226892520 0.329835190 0.399079970 0.454467580 0.399862610 0.413859190 0.617268860 0.307936010 0.501483290 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) 0.30146324 0.75534128 0.53963502 0.31859790 0.39507274 0.51344753 0.38334037 0.59198945 0.52788884 0.31544825 0.82792514 0.40013284 0.38036050 0.83290774 0.65218183 0.14975017 0.74438716 0.57718802 0.19703838 0.47016590 0.59473755 0.36536973 0.28871845 0.62286441 0.51440622 0.62861015 0.50477226 0.22689252 0.32983519 0.39907997 0.45446758 0.39986261 0.41385919 0.61726886 0.30793601 0.50148329 position of ions in cartesian coordinates (Angst): 3.01463240 7.55341280 5.39635020 3.18597900 3.95072740 5.13447530 3.83340370 5.91989450 5.27888840 3.15448250 8.27925140 4.00132840 3.80360500 8.32907740 6.52181830 1.49750170 7.44387160 5.77188020 1.97038380 4.70165900 5.94737550 3.65369730 2.88718450 6.22864410 5.14406220 6.28610150 5.04772260 2.26892520 3.29835190 3.99079970 4.54467580 3.99862610 4.13859190 6.17268860 3.07936010 5.01483290 -------------------------------------------------------------------------------------------------------- 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 2279 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) : 0.7947895E+03 (-0.2587193E+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 = 1730.74256946 -Hartree energ DENC = -7235.11703210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00601347 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00174893 eigenvalues EBANDS = -448.65420388 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.78946667 eV energy without entropy = 794.79121560 energy(sigma->0) = 794.79004965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6916237E+03 (-0.6722547E+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 = 1730.74256946 -Hartree energ DENC = -7235.11703210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00601347 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01280505 eigenvalues EBANDS = -1140.29247459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.16574994 eV energy without entropy = 103.15294489 energy(sigma->0) = 103.16148159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.1641436E+03 (-0.1635797E+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 = 1730.74256946 -Hartree energ DENC = -7235.11703210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00601347 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00147080 eigenvalues EBANDS = -1304.42475514 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.97786486 eV energy without entropy = -60.97933566 energy(sigma->0) = -60.97835513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4605326E+01 (-0.4592994E+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 = 1730.74256946 -Hartree energ DENC = -7235.11703210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00601347 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164875 eigenvalues EBANDS = -1309.04025920 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.58319097 eV energy without entropy = -65.59483971 energy(sigma->0) = -65.58707388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) :-0.6985254E-01 (-0.6977074E-01) number of electron 75.9999999 magnetization augmentation part 12.0979281 magnetization Broyden mixing: rms(total) = 0.20591E+01 rms(broyden)= 0.20550E+01 rms(prec ) = 0.26193E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7235.11703210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00601347 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162615 eigenvalues EBANDS = -1309.11008914 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.65304351 eV energy without entropy = -65.66466966 energy(sigma->0) = -65.65691889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1240521E+00 (-0.1286514E+02) number of electron 75.9999974 magnetization augmentation part 10.9662242 magnetization Broyden mixing: rms(total) = 0.21381E+01 rms(broyden)= 0.21288E+01 rms(prec ) = 0.27183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4833 0.4833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7335.13984149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96776199 PAW double counting = 6476.51039570 -6491.50210726 entropy T*S EENTRO = 0.04304445 eigenvalues EBANDS = -1212.88331807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.52899143 eV energy without entropy = -65.57203588 energy(sigma->0) = -65.54333958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.6489784E+01 (-0.1673425E+01) number of electron 75.9999988 magnetization augmentation part 11.1750629 magnetization Broyden mixing: rms(total) = 0.82623E+00 rms(broyden)= 0.82039E+00 rms(prec ) = 0.95211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7701 1.0788 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7331.77179246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65905453 PAW double counting = 6935.68808353 -6949.61765819 entropy T*S EENTRO = 0.03754215 eigenvalues EBANDS = -1210.50950989 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.03920708 eV energy without entropy = -59.07674923 energy(sigma->0) = -59.05172113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.3090973E+00 (-0.8215157E+00) number of electron 75.9999968 magnetization augmentation part 11.0901075 magnetization Broyden mixing: rms(total) = 0.11388E+01 rms(broyden)= 0.11350E+01 rms(prec ) = 0.16197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 1.1654 0.7305 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7334.55971949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94809709 PAW double counting = 7700.40914392 -7713.53806139 entropy T*S EENTRO = -0.14191928 eigenvalues EBANDS = -1208.94091852 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34830442 eV energy without entropy = -59.20638514 energy(sigma->0) = -59.30099799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.8870466E+00 (-0.1752376E+01) number of electron 75.9999996 magnetization augmentation part 11.3207753 magnetization Broyden mixing: rms(total) = 0.10181E+01 rms(broyden)= 0.10121E+01 rms(prec ) = 0.15166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7722 1.6665 0.5847 0.5847 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7338.35599696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04008582 PAW double counting = 8009.80739228 -8022.63252051 entropy T*S EENTRO = 0.01350752 eigenvalues EBANDS = -1206.58289241 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23535101 eV energy without entropy = -60.24885853 energy(sigma->0) = -60.23985351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1294333E+01 (-0.3955423E+00) number of electron 75.9999988 magnetization augmentation part 11.1115484 magnetization Broyden mixing: rms(total) = 0.40346E+00 rms(broyden)= 0.39144E+00 rms(prec ) = 0.45639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8234 1.9647 1.0040 0.4417 0.4417 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7343.15170907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43490517 PAW double counting = 8377.20737860 -8389.84416746 entropy T*S EENTRO = 0.02818551 eigenvalues EBANDS = -1201.09068400 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94101801 eV energy without entropy = -58.96920352 energy(sigma->0) = -58.95041318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.5260285E+00 (-0.6233463E+00) number of electron 75.9999995 magnetization augmentation part 11.2895116 magnetization Broyden mixing: rms(total) = 0.87220E+00 rms(broyden)= 0.86793E+00 rms(prec ) = 0.13228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 2.2328 1.0806 0.6589 0.4986 0.4986 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7343.60622064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45072467 PAW double counting = 8674.23372468 -8686.47223981 entropy T*S EENTRO = 0.01681996 eigenvalues EBANDS = -1201.56492858 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46704647 eV energy without entropy = -59.48386643 energy(sigma->0) = -59.47265313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.6020608E+00 (-0.3475981E+00) number of electron 75.9999983 magnetization augmentation part 11.0856160 magnetization Broyden mixing: rms(total) = 0.49965E+00 rms(broyden)= 0.48799E+00 rms(prec ) = 0.66419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8210 2.2131 1.1869 0.8384 0.5037 0.5037 0.2754 0.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.27435873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65468236 PAW double counting = 8803.46797270 -8815.58996672 entropy T*S EENTRO = 0.01747010 eigenvalues EBANDS = -1199.61585863 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86498568 eV energy without entropy = -58.88245578 energy(sigma->0) = -58.87080904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.3486636E-01 (-0.1270707E+00) number of electron 75.9999991 magnetization augmentation part 11.2054633 magnetization Broyden mixing: rms(total) = 0.42797E+00 rms(broyden)= 0.42460E+00 rms(prec ) = 0.66569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 2.1651 1.3725 0.7901 0.7901 0.4626 0.4626 0.3235 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.41830753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62700993 PAW double counting = 8788.51764150 -8800.61583473 entropy T*S EENTRO = 0.05159071 eigenvalues EBANDS = -1199.53702516 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89985204 eV energy without entropy = -58.95144274 energy(sigma->0) = -58.91704894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.2045447E-01 (-0.3998591E-01) number of electron 75.9999984 magnetization augmentation part 11.1295831 magnetization Broyden mixing: rms(total) = 0.17330E+00 rms(broyden)= 0.17025E+00 rms(prec ) = 0.25297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8297 2.1918 1.6601 0.9557 0.6299 0.6299 0.4332 0.4332 0.3035 0.2297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.18088114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62810045 PAW double counting = 8775.60295565 -8787.67804194 entropy T*S EENTRO = -0.03556502 eigenvalues EBANDS = -1199.69103880 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87939757 eV energy without entropy = -58.84383255 energy(sigma->0) = -58.86754256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.4771178E-01 (-0.4312780E-01) number of electron 75.9999991 magnetization augmentation part 11.2072730 magnetization Broyden mixing: rms(total) = 0.42267E+00 rms(broyden)= 0.42123E+00 rms(prec ) = 0.65477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 2.2198 2.2198 0.9359 0.8181 0.8181 0.5139 0.4288 0.4288 0.3117 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.60625158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62387924 PAW double counting = 8771.08531439 -8783.14023202 entropy T*S EENTRO = 0.04325149 eigenvalues EBANDS = -1199.40814412 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92710935 eV energy without entropy = -58.97036084 energy(sigma->0) = -58.94152651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) : 0.5255438E-01 (-0.2136191E-01) number of electron 75.9999986 magnetization augmentation part 11.1498591 magnetization Broyden mixing: rms(total) = 0.35976E-01 rms(broyden)= 0.28302E-01 rms(prec ) = 0.42773E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 2.4040 2.0788 1.0164 0.9380 0.9380 0.5544 0.5544 0.4121 0.4121 0.3063 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.70205043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65656555 PAW double counting = 8755.15526880 -8767.19091625 entropy T*S EENTRO = -0.01259194 eigenvalues EBANDS = -1199.25590394 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87455497 eV energy without entropy = -58.86196302 energy(sigma->0) = -58.87035765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.2124741E-01 (-0.1297576E-02) number of electron 75.9999987 magnetization augmentation part 11.1631926 magnetization Broyden mixing: rms(total) = 0.11571E+00 rms(broyden)= 0.11564E+00 rms(prec ) = 0.18118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 2.6989 2.2355 1.1379 0.9329 0.9329 0.5937 0.5937 0.5961 0.4228 0.4228 0.3073 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.73713203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64429645 PAW double counting = 8752.42665079 -8764.45628825 entropy T*S EENTRO = -0.00007403 eigenvalues EBANDS = -1199.24832854 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89580238 eV energy without entropy = -58.89572835 energy(sigma->0) = -58.89577770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.2704360E-03 (-0.4642244E-03) number of electron 75.9999986 magnetization augmentation part 11.1583728 magnetization Broyden mixing: rms(total) = 0.75974E-01 rms(broyden)= 0.75806E-01 rms(prec ) = 0.10945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 2.7214 2.1881 1.1299 1.1299 0.9872 0.6685 0.6685 0.5477 0.5477 0.4266 0.4266 0.3077 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.62503237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64322247 PAW double counting = 8744.05381873 -8756.08184307 entropy T*S EENTRO = -0.01415111 eigenvalues EBANDS = -1199.34661984 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89553194 eV energy without entropy = -58.88138083 energy(sigma->0) = -58.89081490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.1040230E-02 (-0.3570297E-03) number of electron 75.9999986 magnetization augmentation part 11.1518584 magnetization Broyden mixing: rms(total) = 0.33250E-01 rms(broyden)= 0.32991E-01 rms(prec ) = 0.44277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 2.8372 1.9955 1.9955 1.1221 0.8280 0.8280 0.7068 0.7068 0.5348 0.5348 0.4255 0.4255 0.2287 0.3076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.51496757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63751650 PAW double counting = 8746.41716395 -8758.44730346 entropy T*S EENTRO = -0.01726568 eigenvalues EBANDS = -1199.44678915 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89657217 eV energy without entropy = -58.87930649 energy(sigma->0) = -58.89081694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.5672084E-02 (-0.2382244E-02) number of electron 75.9999984 magnetization augmentation part 11.1341737 magnetization Broyden mixing: rms(total) = 0.10502E+00 rms(broyden)= 0.10447E+00 rms(prec ) = 0.16117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 3.3944 2.5435 2.2590 1.0329 0.9719 0.9719 0.7175 0.7175 0.5734 0.5734 0.4230 0.4230 0.2287 0.3076 0.4500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.38081702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63095647 PAW double counting = 8748.06297159 -8760.09568727 entropy T*S EENTRO = -0.02640311 eigenvalues EBANDS = -1199.56833817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90224426 eV energy without entropy = -58.87584115 energy(sigma->0) = -58.89344322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1181974E-02 (-0.1139512E-02) number of electron 75.9999986 magnetization augmentation part 11.1466960 magnetization Broyden mixing: rms(total) = 0.20418E-01 rms(broyden)= 0.19660E-01 rms(prec ) = 0.22437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 4.0865 2.5915 2.1664 1.1637 1.1637 0.8622 0.8622 0.7401 0.7401 0.5690 0.5690 0.4235 0.4235 0.2287 0.3076 0.4504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.39761961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62818950 PAW double counting = 8748.23747063 -8760.27525433 entropy T*S EENTRO = -0.01226721 eigenvalues EBANDS = -1199.55665450 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90106228 eV energy without entropy = -58.88879507 energy(sigma->0) = -58.89697321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1431012E-02 (-0.9276916E-04) number of electron 75.9999986 magnetization augmentation part 11.1492135 magnetization Broyden mixing: rms(total) = 0.12158E-01 rms(broyden)= 0.11835E-01 rms(prec ) = 0.17871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 5.1619 2.6479 2.1538 1.4041 1.1596 0.8705 0.8705 0.7603 0.7603 0.5715 0.5715 0.6329 0.4236 0.4236 0.2287 0.3076 0.4481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.38349011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62756681 PAW double counting = 8748.19660247 -8760.23618121 entropy T*S EENTRO = -0.01364266 eigenvalues EBANDS = -1199.56842183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90249329 eV energy without entropy = -58.88885064 energy(sigma->0) = -58.89794574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.7229436E-03 (-0.3995773E-04) number of electron 75.9999985 magnetization augmentation part 11.1468824 magnetization Broyden mixing: rms(total) = 0.69063E-02 rms(broyden)= 0.68249E-02 rms(prec ) = 0.10785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2101 5.8889 2.6623 2.2782 1.9193 1.1073 1.1073 0.9553 0.7463 0.7463 0.8658 0.5692 0.5692 0.2287 0.4236 0.4236 0.3076 0.5285 0.4542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.36841394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62712226 PAW double counting = 8749.16088449 -8761.20096510 entropy T*S EENTRO = -0.01630607 eigenvalues EBANDS = -1199.58061112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90321624 eV energy without entropy = -58.88691017 energy(sigma->0) = -58.89778088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.3043965E-03 (-0.2008566E-04) number of electron 75.9999985 magnetization augmentation part 11.1452839 magnetization Broyden mixing: rms(total) = 0.18500E-01 rms(broyden)= 0.18473E-01 rms(prec ) = 0.28631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2369 6.3025 2.7713 2.4927 1.9746 1.1239 1.1239 0.9663 0.9663 0.7608 0.7608 0.7639 0.5759 0.5759 0.2287 0.4237 0.4237 0.3076 0.5149 0.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.37291693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62724315 PAW double counting = 8750.07162025 -8762.11144923 entropy T*S EENTRO = -0.01738339 eigenvalues EBANDS = -1199.57570773 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90352063 eV energy without entropy = -58.88613724 energy(sigma->0) = -58.89772617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) : 0.5121015E-04 (-0.1605107E-04) number of electron 75.9999985 magnetization augmentation part 11.1467632 magnetization Broyden mixing: rms(total) = 0.68785E-02 rms(broyden)= 0.68480E-02 rms(prec ) = 0.10348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 6.9057 3.1917 2.4773 2.2478 1.2600 1.2600 1.0103 1.0103 0.9782 0.7619 0.7619 0.7937 0.5745 0.5745 0.2287 0.4237 0.4237 0.3076 0.5160 0.4455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.38966335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62760417 PAW double counting = 8750.03397204 -8762.07373295 entropy T*S EENTRO = -0.01562959 eigenvalues EBANDS = -1199.56109300 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90346942 eV energy without entropy = -58.88783983 energy(sigma->0) = -58.89825956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1761189E-03 (-0.4580887E-04) number of electron 75.9999986 magnetization augmentation part 11.1493355 magnetization Broyden mixing: rms(total) = 0.11868E-01 rms(broyden)= 0.11778E-01 rms(prec ) = 0.18224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 7.1864 3.5601 2.4798 2.4798 1.8529 1.0491 1.0491 0.9525 0.9525 0.8990 0.8990 0.7748 0.7748 0.5734 0.5734 0.2287 0.3076 0.4236 0.4236 0.4468 0.5119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.39258944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62724908 PAW double counting = 8749.60559186 -8761.64511628 entropy T*S EENTRO = -0.01389860 eigenvalues EBANDS = -1199.55995541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90364554 eV energy without entropy = -58.88974694 energy(sigma->0) = -58.89901268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1856141E-04 (-0.3753793E-05) number of electron 75.9999986 magnetization augmentation part 11.1486590 magnetization Broyden mixing: rms(total) = 0.65884E-02 rms(broyden)= 0.65875E-02 rms(prec ) = 0.10157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 7.3526 3.3528 2.8980 2.4538 1.8078 1.1300 1.1300 0.9470 0.9470 0.7762 0.7762 0.8477 0.8477 0.2287 0.5731 0.5731 0.3076 0.4236 0.4236 0.6656 0.4462 0.5147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.38828007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62718806 PAW double counting = 8749.40970757 -8761.44898160 entropy T*S EENTRO = -0.01460036 eigenvalues EBANDS = -1199.56377096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90366410 eV energy without entropy = -58.88906375 energy(sigma->0) = -58.89879732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 478 total energy-change (2. order) :-0.1122220E-04 (-0.5473846E-05) number of electron 75.9999986 magnetization augmentation part 11.1477665 magnetization Broyden mixing: rms(total) = 0.56584E-03 rms(broyden)= 0.30277E-03 rms(prec ) = 0.36567E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 7.6349 3.9438 2.6580 2.1579 2.1579 1.2318 1.1442 1.1442 1.0058 1.0058 0.9321 0.7728 0.7728 0.7194 0.7194 0.5734 0.5734 0.2287 0.3076 0.4236 0.4236 0.4464 0.5135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.38593318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62717600 PAW double counting = 8749.29957455 -8761.33864911 entropy T*S EENTRO = -0.01533959 eigenvalues EBANDS = -1199.56557724 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90367533 eV energy without entropy = -58.88833573 energy(sigma->0) = -58.89856213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.2465082E-04 (-0.1106725E-06) number of electron 75.9999986 magnetization augmentation part 11.1477461 magnetization Broyden mixing: rms(total) = 0.24036E-03 rms(broyden)= 0.21140E-03 rms(prec ) = 0.30710E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 7.7720 4.1894 2.6019 2.6019 2.2283 1.4718 1.0077 1.0077 1.1218 0.9788 0.9788 0.9642 0.7728 0.7728 0.7580 0.2287 0.5735 0.5735 0.3076 0.4236 0.4236 0.4464 0.5129 0.6093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.38608742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62712995 PAW double counting = 8749.35341575 -8761.39246479 entropy T*S EENTRO = -0.01530846 eigenvalues EBANDS = -1199.56545825 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90369998 eV energy without entropy = -58.88839152 energy(sigma->0) = -58.89859716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.5404885E-05 (-0.1955910E-06) number of electron 75.9999986 magnetization augmentation part 11.1477461 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.74256946 -Hartree energ DENC = -7345.38553258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62713096 PAW double counting = 8749.37483806 -8761.41391849 entropy T*S EENTRO = -0.01547558 eigenvalues EBANDS = -1199.56582099 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90370538 eV energy without entropy = -58.88822980 energy(sigma->0) = -58.89854685 -------------------------------------------------------------------------------------------------------- average 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-0.030 -2.200 0.104 0.012 0.789 ------------------------ 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 794.07358 2394.09438 -1457.43026 -187.88544 132.17531 -244.76111 Hartree 2504.59834 4225.74747 615.11020 -181.36901 119.08651 -178.90250 E(xc) -406.77170 -407.35158 -407.92364 0.21499 0.07540 -0.33721 Local -4355.21965 -7736.47219 -253.10489 373.21129 -257.45352 423.44556 n-local -301.71947 -311.90878 -304.44889 -2.08765 -1.18502 1.90932 augment 146.57115 155.01521 151.24896 0.31618 1.27978 -0.75789 Kinetic 1587.78428 1647.64445 1624.91546 -2.44705 6.22618 -0.60459 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.6048218 -13.1523964 -11.5544431 -0.0466877 0.2046575 -0.0084118 in kB -16.9908051 -21.0724713 -18.5122668 -0.0748020 0.3278975 -0.0134772 external PRESSURE = -18.8585144 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 ----------------------------------------------------------------------------------------------- 0.257E+02 -.387E+02 -.599E+01 -.267E+02 0.405E+02 0.626E+01 0.101E+01 -.166E+01 -.257E+00 -.628E-02 0.124E-01 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5.94738 0.207470 -0.004510 -0.133389 3.65370 2.88718 6.22864 0.015487 0.345831 -0.153473 5.14406 6.28610 5.04772 -0.059279 -0.201029 0.023513 2.26893 3.29835 3.99080 0.012058 0.069172 0.041015 4.54468 3.99863 4.13859 -0.030702 0.022992 0.121513 6.17269 3.07936 5.01483 0.016973 -0.022824 -0.078559 ----------------------------------------------------------------------------------- total drift: 0.025243 0.011642 -0.015390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9037053823 eV energy without entropy= -58.8882297985 energy(sigma->0) = -58.89854685 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.945 0.499 2.073 2 0.590 0.879 0.487 1.956 3 1.050 1.884 0.026 2.959 4 1.477 3.743 0.006 5.226 5 1.477 3.743 0.006 5.226 6 1.477 3.747 0.007 5.230 7 1.476 3.738 0.005 5.219 8 1.475 3.746 0.006 5.227 9 1.498 3.623 0.014 5.135 10 1.474 3.748 0.006 5.228 11 1.488 3.679 0.005 5.173 12 1.502 3.529 0.000 5.031 -------------------------------------------------- tot 15.61 37.00 1.07 53.68 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 198.740 User time (sec): 197.684 System time (sec): 1.056 Elapsed time (sec): 198.959 Maximum memory used (kb): 924656. Average memory used (kb): N/A Minor page faults: 213154 Major page faults: 0 Voluntary context switches: 2926