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 2024.09.19 23:03:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.310 0.765 0.538- 4 1.58 5 1.58 6 1.58 3 1.76 2 0.302 0.381 0.536- 10 1.52 7 1.60 8 1.63 3 0.383 0.606 0.522- 9 1.40 1 1.76 4 0.316 0.847 0.403- 1 1.58 5 0.385 0.846 0.652- 1 1.58 6 0.160 0.739 0.580- 1 1.58 7 0.175 0.436 0.616- 2 1.60 8 0.339 0.256 0.636- 2 1.63 9 0.512 0.631 0.474- 3 1.40 10 0.270 0.326 0.398- 2 1.52 11 0.483 0.412 0.392- 12 0.590 0.327 0.500- 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) 0.309803230 0.765295860 0.538013940 0.302449700 0.380532730 0.536298060 0.382739540 0.605823380 0.522439210 0.315718090 0.846840140 0.403038550 0.384501510 0.845672320 0.651617510 0.159585390 0.739188840 0.580114580 0.175183480 0.436286850 0.615772350 0.339439990 0.256073600 0.635657670 0.511796510 0.631135300 0.473943110 0.270234620 0.326131140 0.398346250 0.483174020 0.412485080 0.392369730 0.589777640 0.327286560 0.499659760 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) 0.30980323 0.76529586 0.53801394 0.30244970 0.38053273 0.53629806 0.38273954 0.60582338 0.52243921 0.31571809 0.84684014 0.40303855 0.38450151 0.84567232 0.65161751 0.15958539 0.73918884 0.58011458 0.17518348 0.43628685 0.61577235 0.33943999 0.25607360 0.63565767 0.51179651 0.63113530 0.47394311 0.27023462 0.32613114 0.39834625 0.48317402 0.41248508 0.39236973 0.58977764 0.32728656 0.49965976 position of ions in cartesian coordinates (Angst): 3.09803230 7.65295860 5.38013940 3.02449700 3.80532730 5.36298060 3.82739540 6.05823380 5.22439210 3.15718090 8.46840140 4.03038550 3.84501510 8.45672320 6.51617510 1.59585390 7.39188840 5.80114580 1.75183480 4.36286850 6.15772350 3.39439990 2.56073600 6.35657670 5.11796510 6.31135300 4.73943110 2.70234620 3.26131140 3.98346250 4.83174020 4.12485080 3.92369730 5.89777640 3.27286560 4.99659760 -------------------------------------------------------------------------------------------------------- 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 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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 2280 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 : 896 total energy-change (2. order) : 0.7985449E+03 (-0.2570392E+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 = 1552.64454350 -Hartree energ DENC = -7066.33074223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.28472308 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00523190 eigenvalues EBANDS = -434.86222802 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.54493309 eV energy without entropy = 798.55016498 energy(sigma->0) = 798.54667705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6896984E+03 (-0.6727130E+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 = 1552.64454350 -Hartree energ DENC = -7066.33074223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.28472308 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00462096 eigenvalues EBANDS = -1124.57051579 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.84649817 eV energy without entropy = 108.84187722 energy(sigma->0) = 108.84495786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.1659562E+03 (-0.1654167E+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 = 1552.64454350 -Hartree energ DENC = -7066.33074223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.28472308 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01834630 eigenvalues EBANDS = -1290.54047817 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.10973886 eV energy without entropy = -57.12808516 energy(sigma->0) = -57.11585430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.4756277E+01 (-0.4709248E+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 = 1552.64454350 -Hartree energ DENC = -7066.33074223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.28472308 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.03491622 eigenvalues EBANDS = -1295.24349226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.86601547 eV energy without entropy = -61.83109925 energy(sigma->0) = -61.85437673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1583705E+00 (-0.1568947E+00) number of electron 76.0000040 magnetization augmentation part 12.0972518 magnetization Broyden mixing: rms(total) = 0.20024E+01 rms(broyden)= 0.19985E+01 rms(prec ) = 0.25182E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7066.33074223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.28472308 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.02303769 eigenvalues EBANDS = -1295.41374132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.02438601 eV energy without entropy = -62.00134832 energy(sigma->0) = -62.01670678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.4986867E+00 (-0.1206645E+02) number of electron 75.9999991 magnetization augmentation part 10.9247744 magnetization Broyden mixing: rms(total) = 0.17704E+01 rms(broyden)= 0.17649E+01 rms(prec ) = 0.21892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5698 0.5698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7173.63524120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29484076 PAW double counting = 6439.32211210 -6454.29629628 entropy T*S EENTRO = 0.02257575 eigenvalues EBANDS = -1192.60811111 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.52307270 eV energy without entropy = -62.54564845 energy(sigma->0) = -62.53059795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) : 0.4748195E+01 (-0.7275645E+00) number of electron 75.9999998 magnetization augmentation part 11.0436364 magnetization Broyden mixing: rms(total) = 0.10594E+01 rms(broyden)= 0.10587E+01 rms(prec ) = 0.12939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 1.0435 1.0435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7165.48412990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90409294 PAW double counting = 6963.01073334 -6976.72240118 entropy T*S EENTRO = 0.01395051 eigenvalues EBANDS = -1196.87417082 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.77487782 eV energy without entropy = -57.78882833 energy(sigma->0) = -57.77952799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) :-0.3699195E+01 (-0.6414585E+01) number of electron 76.0000056 magnetization augmentation part 11.4334136 magnetization Broyden mixing: rms(total) = 0.16416E+01 rms(broyden)= 0.16338E+01 rms(prec ) = 0.23729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 1.5706 0.5497 0.5497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7167.51303735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06165871 PAW double counting = 7792.46946876 -7805.14693145 entropy T*S EENTRO = 0.01159871 eigenvalues EBANDS = -1199.73387704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.47407239 eV energy without entropy = -61.48567110 energy(sigma->0) = -61.47793863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 962 total energy-change (2. order) : 0.4582553E+01 (-0.3642937E+00) number of electron 76.0000035 magnetization augmentation part 11.2335341 magnetization Broyden mixing: rms(total) = 0.67601E+00 rms(broyden)= 0.67526E+00 rms(prec ) = 0.98197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0353 1.9197 0.9443 0.6386 0.6386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7174.48092032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55945710 PAW double counting = 8141.19164514 -8153.82165964 entropy T*S EENTRO = -0.05178718 eigenvalues EBANDS = -1188.66530204 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.89151967 eV energy without entropy = -56.83973249 energy(sigma->0) = -56.87425728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1064663E+01 (-0.1946489E+01) number of electron 75.9999996 magnetization augmentation part 10.9996977 magnetization Broyden mixing: rms(total) = 0.75327E+00 rms(broyden)= 0.74512E+00 rms(prec ) = 0.10502E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 2.1219 1.0346 0.5518 0.5518 0.5620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7178.21585285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81103546 PAW double counting = 8561.78407910 -8574.00000390 entropy T*S EENTRO = 0.02428537 eigenvalues EBANDS = -1186.73677269 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.95618223 eV energy without entropy = -57.98046760 energy(sigma->0) = -57.96427735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) : 0.4721237E+00 (-0.3421392E-01) number of electron 75.9999999 magnetization augmentation part 11.0149220 magnetization Broyden mixing: rms(total) = 0.61967E+00 rms(broyden)= 0.61913E+00 rms(prec ) = 0.87408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9442 2.2659 1.0311 0.5588 0.5588 0.8341 0.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7178.81264641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82681631 PAW double counting = 8648.70117354 -8660.79160127 entropy T*S EENTRO = 0.01933010 eigenvalues EBANDS = -1185.80417812 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.48405858 eV energy without entropy = -57.50338867 energy(sigma->0) = -57.49050194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) : 0.4387751E+00 (-0.3129773E-01) number of electron 75.9999999 magnetization augmentation part 11.0163838 magnetization Broyden mixing: rms(total) = 0.54088E+00 rms(broyden)= 0.54081E+00 rms(prec ) = 0.77990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 2.3463 0.6191 0.6191 1.0664 0.8926 0.4595 0.4595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7178.90569125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84436687 PAW double counting = 8661.83910510 -8673.89078614 entropy T*S EENTRO = 0.04518180 eigenvalues EBANDS = -1185.35450711 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.04528346 eV energy without entropy = -57.09046525 energy(sigma->0) = -57.06034406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1004809E+00 (-0.1409473E+00) number of electron 76.0000029 magnetization augmentation part 11.1934071 magnetization Broyden mixing: rms(total) = 0.46930E+00 rms(broyden)= 0.46101E+00 rms(prec ) = 0.67005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 2.2478 1.4663 0.9598 0.5751 0.5751 0.5000 0.5000 0.3146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7178.63261814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81741192 PAW double counting = 8649.57206355 -8661.60943299 entropy T*S EENTRO = -0.06257504 eigenvalues EBANDS = -1185.40669916 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.94480257 eV energy without entropy = -56.88222753 energy(sigma->0) = -56.92394422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 750 total energy-change (2. order) :-0.4233721E-01 (-0.1165438E-02) number of electron 76.0000029 magnetization augmentation part 11.1991651 magnetization Broyden mixing: rms(total) = 0.49369E+00 rms(broyden)= 0.49327E+00 rms(prec ) = 0.71553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 2.2665 2.2665 1.0232 0.5600 0.5600 0.6923 0.6923 0.4744 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7178.82821375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79880820 PAW double counting = 8622.54917277 -8634.56028764 entropy T*S EENTRO = -0.06268901 eigenvalues EBANDS = -1185.26097762 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98713978 eV energy without entropy = -56.92445077 energy(sigma->0) = -56.96624344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.6458299E-01 (-0.4655804E-01) number of electron 76.0000013 magnetization augmentation part 11.1024901 magnetization Broyden mixing: rms(total) = 0.69167E-01 rms(broyden)= 0.51620E-01 rms(prec ) = 0.75729E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 2.5483 2.0993 1.0566 0.8811 0.8811 0.5605 0.5605 0.4722 0.4722 0.4123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.28952115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83781901 PAW double counting = 8601.85105395 -8613.82043464 entropy T*S EENTRO = -0.03590967 eigenvalues EBANDS = -1184.84261157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.92255679 eV energy without entropy = -56.88664712 energy(sigma->0) = -56.91058690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.6059008E-01 (-0.2565924E-02) number of electron 76.0000009 magnetization augmentation part 11.0794664 magnetization Broyden mixing: rms(total) = 0.18120E+00 rms(broyden)= 0.17998E+00 rms(prec ) = 0.26277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 2.5771 2.0496 1.0151 1.0151 1.0591 0.5567 0.5567 0.6251 0.5534 0.5534 0.4124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.40971087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81342062 PAW double counting = 8602.13266874 -8614.09552402 entropy T*S EENTRO = -0.01871494 eigenvalues EBANDS = -1184.78233368 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98314687 eV energy without entropy = -56.96443193 energy(sigma->0) = -56.97690856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.1159868E-01 (-0.9295350E-02) number of electron 76.0000017 magnetization augmentation part 11.1280348 magnetization Broyden mixing: rms(total) = 0.97365E-01 rms(broyden)= 0.95033E-01 rms(prec ) = 0.13772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0605 2.7527 2.4053 1.3309 0.9421 0.9421 0.5565 0.5565 0.9043 0.9043 0.5108 0.5108 0.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.32908782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81051138 PAW double counting = 8600.66938349 -8612.63671029 entropy T*S EENTRO = -0.05199851 eigenvalues EBANDS = -1184.81069372 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.97154819 eV energy without entropy = -56.91954968 energy(sigma->0) = -56.95421535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6666154E-02 (-0.1694142E-02) number of electron 76.0000014 magnetization augmentation part 11.1085018 magnetization Broyden mixing: rms(total) = 0.16847E-01 rms(broyden)= 0.15752E-01 rms(prec ) = 0.23379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0941 2.9992 2.4833 1.9191 1.0596 0.5564 0.5564 0.8370 0.8370 0.7970 0.7172 0.5258 0.5258 0.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.34185944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80596909 PAW double counting = 8594.58898502 -8606.54850923 entropy T*S EENTRO = -0.04146932 eigenvalues EBANDS = -1184.81837774 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.97821434 eV energy without entropy = -56.93674502 energy(sigma->0) = -56.96439124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2551914E-02 (-0.3153756E-03) number of electron 76.0000015 magnetization augmentation part 11.1171235 magnetization Broyden mixing: rms(total) = 0.32006E-01 rms(broyden)= 0.31837E-01 rms(prec ) = 0.46688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 3.0233 2.5810 1.9951 1.1743 1.1743 0.5562 0.5562 0.8497 0.8497 0.9275 0.6982 0.5234 0.5234 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.28092713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80043576 PAW double counting = 8595.05872687 -8607.01801432 entropy T*S EENTRO = -0.04675795 eigenvalues EBANDS = -1184.87127678 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98076626 eV energy without entropy = -56.93400831 energy(sigma->0) = -56.96518028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4080407E-03 (-0.9749872E-04) number of electron 76.0000016 magnetization augmentation part 11.1218966 magnetization Broyden mixing: rms(total) = 0.58021E-01 rms(broyden)= 0.57940E-01 rms(prec ) = 0.84638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 3.3778 2.5967 2.3349 1.2576 1.2576 0.5562 0.5562 1.0409 0.7794 0.7794 0.7911 0.7911 0.5214 0.5214 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.26226847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79840278 PAW double counting = 8594.50395435 -8606.46249471 entropy T*S EENTRO = -0.04923660 eigenvalues EBANDS = -1184.88657893 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98117430 eV energy without entropy = -56.93193770 energy(sigma->0) = -56.96476210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.1506163E-02 (-0.4372264E-03) number of electron 76.0000014 magnetization augmentation part 11.1115719 magnetization Broyden mixing: rms(total) = 0.48855E-02 rms(broyden)= 0.12880E-02 rms(prec ) = 0.19245E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 4.3690 2.5400 2.1543 1.7512 0.5562 0.5562 1.2199 1.1078 1.0209 1.0209 0.7830 0.7830 0.7317 0.5218 0.5218 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.28742805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79999185 PAW double counting = 8595.74294850 -8607.70143043 entropy T*S EENTRO = -0.04339367 eigenvalues EBANDS = -1184.86740362 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.97966814 eV energy without entropy = -56.93627446 energy(sigma->0) = -56.96520358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 771 total energy-change (2. order) :-0.1899337E-02 (-0.1108697E-03) number of electron 76.0000015 magnetization augmentation part 11.1166695 magnetization Broyden mixing: rms(total) = 0.29146E-01 rms(broyden)= 0.29096E-01 rms(prec ) = 0.42550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 4.1693 2.5449 2.2951 2.2951 1.1894 1.1894 0.5562 0.5562 0.9247 0.9247 0.7782 0.7782 0.7887 0.7887 0.5216 0.5216 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.28682084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79893971 PAW double counting = 8595.83252458 -8607.79201690 entropy T*S EENTRO = -0.04633984 eigenvalues EBANDS = -1184.86490147 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98156747 eV energy without entropy = -56.93522763 energy(sigma->0) = -56.96612086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 547 total energy-change (2. order) : 0.4582599E-03 (-0.5305518E-04) number of electron 76.0000014 magnetization augmentation part 11.1130903 magnetization Broyden mixing: rms(total) = 0.93761E-02 rms(broyden)= 0.92523E-02 rms(prec ) = 0.13533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 5.0990 2.4550 2.4550 2.1677 1.7987 0.5562 0.5562 1.1938 1.1494 0.7989 0.7989 0.9196 0.9196 0.7378 0.7378 0.5217 0.5217 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.29343220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79959735 PAW double counting = 8595.87010896 -8607.82969826 entropy T*S EENTRO = -0.04426472 eigenvalues EBANDS = -1184.86046763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98110921 eV energy without entropy = -56.93684449 energy(sigma->0) = -56.96635431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.3963537E-03 (-0.1210927E-04) number of electron 76.0000014 magnetization augmentation part 11.1114066 magnetization Broyden mixing: rms(total) = 0.11954E-02 rms(broyden)= 0.27007E-03 rms(prec ) = 0.41974E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 6.1823 2.6187 2.3276 2.3276 2.3178 1.4116 0.5562 0.5562 1.0310 0.8026 0.8026 0.9265 0.9265 0.7996 0.7996 0.8183 0.5216 0.5216 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.28978425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79937147 PAW double counting = 8596.07520651 -8608.03513160 entropy T*S EENTRO = -0.04327750 eigenvalues EBANDS = -1184.86493749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98150557 eV energy without entropy = -56.93822807 energy(sigma->0) = -56.96707973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) :-0.1454280E-03 (-0.9202475E-06) number of electron 76.0000014 magnetization augmentation part 11.1110923 magnetization Broyden mixing: rms(total) = 0.19245E-02 rms(broyden)= 0.18819E-02 rms(prec ) = 0.27638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 6.4834 2.6533 2.6533 2.0964 2.0964 1.6339 0.5562 0.5562 1.1352 1.1352 1.1007 0.8013 0.8013 0.7986 0.7986 0.8126 0.8126 0.5217 0.5217 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.28162406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79900773 PAW double counting = 8596.14112462 -8608.10132647 entropy T*S EENTRO = -0.04308601 eigenvalues EBANDS = -1184.87279409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98165099 eV energy without entropy = -56.93856498 energy(sigma->0) = -56.96728899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.2015111E-04 (-0.3406757E-06) number of electron 76.0000014 magnetization augmentation part 11.1108556 magnetization Broyden mixing: rms(total) = 0.32306E-02 rms(broyden)= 0.32243E-02 rms(prec ) = 0.47149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 7.0199 2.8130 2.5154 2.5154 1.9228 1.9228 1.2495 1.2495 0.5562 0.5562 1.0469 0.8012 0.8012 0.8246 0.8246 0.8419 0.8007 0.8007 0.5217 0.5217 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.27885623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79894628 PAW double counting = 8596.15675131 -8608.11699686 entropy T*S EENTRO = -0.04294569 eigenvalues EBANDS = -1184.87561724 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98167115 eV energy without entropy = -56.93872546 energy(sigma->0) = -56.96735592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.3683010E-05 (-0.1798649E-05) number of electron 76.0000014 magnetization augmentation part 11.1108556 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1552.64454350 -Hartree energ DENC = -7179.27622303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79883527 PAW double counting = 8596.06432335 -8608.02456260 entropy T*S EENTRO = -0.04334685 eigenvalues EBANDS = -1184.87774825 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98167483 eV energy without entropy = -56.93832798 energy(sigma->0) = -56.96722588 -------------------------------------------------------------------------------------------------------- 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 -95.9863 2 -97.0377 3 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 337.10440 2444.31214 -1228.77673 -202.99163 -21.32301 -449.91819 Hartree 2160.95225 4264.97363 753.35035 -158.65735 5.66564 -347.16859 E(xc) -406.06451 -406.60319 -407.01192 0.13563 -0.12478 -0.44642 Local -3564.31483 -7824.55239 -610.81563 356.70133 1.32188 796.43021 n-local -305.18863 -308.66560 -301.84848 -4.18068 -2.16141 2.21711 augment 147.86738 154.28245 149.31899 1.67713 3.11271 -1.24027 Kinetic 1597.91928 1639.50097 1614.56749 5.96846 17.54329 3.03483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.6460295 -16.6733491 -11.1372889 -1.3471279 4.0343225 2.9086963 in kB -18.6590045 -26.7136620 -17.8439118 -2.1583378 6.4637000 4.6602473 external PRESSURE = -21.0721927 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 ----------------------------------------------------------------------------------------------- 0.203E+02 -.318E+02 -.669E+01 -.204E+02 0.306E+02 0.710E+01 -.936E-01 0.993E+00 -.174E+00 0.175E-02 -.369E-02 -.247E-03 -.108E+02 -.243E+02 -.466E+02 0.989E+00 0.165E+02 0.456E+02 0.114E+02 0.897E+01 0.340E+01 -.166E-02 0.312E-02 0.102E-02 0.845E+02 0.323E+02 -.776E+02 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2.957 4 1.476 3.747 0.006 5.229 5 1.476 3.747 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.478 3.734 0.006 5.218 8 1.479 3.716 0.005 5.201 9 1.495 3.631 0.012 5.139 10 1.479 3.767 0.008 5.254 11 1.504 3.561 0.003 5.068 12 1.505 3.538 0.002 5.045 -------------------------------------------------- tot 15.63 36.90 1.02 53.54 total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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): 201.297 User time (sec): 200.333 System time (sec): 0.964 Elapsed time (sec): 201.405 Maximum memory used (kb): 922300. Average memory used (kb): N/A Minor page faults: 191841 Major page faults: 0 Voluntary context switches: 4129