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 02:52:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.301 0.745 0.539- 6 1.57 5 1.58 4 1.58 3 1.78 2 0.312 0.413 0.525- 8 1.58 10 1.60 7 1.61 3 1.81 11 1.98 3 0.374 0.583 0.523- 9 1.41 1 1.78 2 1.81 4 0.317 0.820 0.401- 1 1.58 5 0.383 0.820 0.652- 1 1.58 6 0.149 0.740 0.579- 1 1.57 7 0.180 0.464 0.601- 2 1.61 8 0.373 0.311 0.629- 2 1.58 9 0.510 0.612 0.503- 3 1.41 10 0.242 0.355 0.393- 2 1.60 11 0.473 0.382 0.414- 12 1.64 2 1.98 12 0.609 0.328 0.488- 11 1.64 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) 0.301417460 0.744644890 0.539464740 0.312313250 0.413035430 0.524683940 0.374125450 0.583046890 0.522970560 0.317014480 0.819992810 0.401438560 0.382878080 0.820137200 0.651596930 0.149102640 0.740265990 0.578973900 0.180220120 0.464466440 0.601440250 0.373461520 0.310826460 0.629121100 0.510490480 0.611827630 0.502765820 0.241934710 0.355222620 0.392886270 0.472910770 0.381572040 0.413923790 0.608534780 0.327713380 0.488004890 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) 0.30141746 0.74464489 0.53946474 0.31231325 0.41303543 0.52468394 0.37412545 0.58304689 0.52297056 0.31701448 0.81999281 0.40143856 0.38287808 0.82013720 0.65159693 0.14910264 0.74026599 0.57897390 0.18022012 0.46446644 0.60144025 0.37346152 0.31082646 0.62912110 0.51049048 0.61182763 0.50276582 0.24193471 0.35522262 0.39288627 0.47291077 0.38157204 0.41392379 0.60853478 0.32771338 0.48800489 position of ions in cartesian coordinates (Angst): 3.01417460 7.44644890 5.39464740 3.12313250 4.13035430 5.24683940 3.74125450 5.83046890 5.22970560 3.17014480 8.19992810 4.01438560 3.82878080 8.20137200 6.51596930 1.49102640 7.40265990 5.78973900 1.80220120 4.64466440 6.01440250 3.73461520 3.10826460 6.29121100 5.10490480 6.11827630 5.02765820 2.41934710 3.55222620 3.92886270 4.72910770 3.81572040 4.13923790 6.08534780 3.27713380 4.88004890 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2275 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7940518E+03 (-0.2591337E+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 = 1897.09332606 -Hartree energ DENC = -7400.08431646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47688140 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00497108 eigenvalues EBANDS = -451.25293625 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.05179447 eV energy without entropy = 794.04682340 energy(sigma->0) = 794.05013745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6926679E+03 (-0.6733393E+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 = 1897.09332606 -Hartree energ DENC = -7400.08431646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47688140 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00241524 eigenvalues EBANDS = -1143.91826880 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.38390609 eV energy without entropy = 101.38149085 energy(sigma->0) = 101.38310101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1608931E+03 (-0.1604465E+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 = 1897.09332606 -Hartree energ DENC = -7400.08431646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47688140 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01080301 eigenvalues EBANDS = -1304.81977772 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50921506 eV energy without entropy = -59.52001807 energy(sigma->0) = -59.51281607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4448341E+01 (-0.4410277E+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 = 1897.09332606 -Hartree energ DENC = -7400.08431646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47688140 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161930 eigenvalues EBANDS = -1309.26893534 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.95755639 eV energy without entropy = -63.96917569 energy(sigma->0) = -63.96142949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.9767759E-01 (-0.9752021E-01) number of electron 76.0000371 magnetization augmentation part 11.8364156 magnetization Broyden mixing: rms(total) = 0.20316E+01 rms(broyden)= 0.20225E+01 rms(prec ) = 0.23346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7400.08431646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.47688140 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1309.36659006 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.05523398 eV energy without entropy = -64.06683040 energy(sigma->0) = -64.05909946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2113297E+01 (-0.5068605E+01) number of electron 76.0000378 magnetization augmentation part 11.5096928 magnetization Broyden mixing: rms(total) = 0.17676E+01 rms(broyden)= 0.17596E+01 rms(prec ) = 0.24391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5950 0.5950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7483.51851932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11015443 PAW double counting = 6463.10412354 -6477.10724245 entropy T*S EENTRO = 0.01159710 eigenvalues EBANDS = -1227.36788055 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.94193740 eV energy without entropy = -61.95353450 energy(sigma->0) = -61.94580310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.1373070E+01 (-0.6070636E+01) number of electron 76.0000342 magnetization augmentation part 11.0676307 magnetization Broyden mixing: rms(total) = 0.11275E+01 rms(broyden)= 0.11159E+01 rms(prec ) = 0.13292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 1.3838 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7499.39571587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21661565 PAW double counting = 6958.16696026 -6972.32564227 entropy T*S EENTRO = 0.02387565 eigenvalues EBANDS = -1211.08079071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56886744 eV energy without entropy = -60.59274310 energy(sigma->0) = -60.57682599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.7421752E+00 (-0.1148944E+00) number of electron 76.0000349 magnetization augmentation part 11.0688981 magnetization Broyden mixing: rms(total) = 0.70049E+00 rms(broyden)= 0.69972E+00 rms(prec ) = 0.89240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 0.3715 0.8841 1.7696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7505.17072974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67325725 PAW double counting = 8075.37481920 -8088.48961346 entropy T*S EENTRO = 0.02398693 eigenvalues EBANDS = -1206.06424230 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.82669227 eV energy without entropy = -59.85067920 energy(sigma->0) = -59.83468792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.6001561E+00 (-0.9499953E-01) number of electron 76.0000343 magnetization augmentation part 11.0877524 magnetization Broyden mixing: rms(total) = 0.46155E+00 rms(broyden)= 0.46133E+00 rms(prec ) = 0.63065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 1.9703 0.9766 0.3504 0.6456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7507.21115833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91552718 PAW double counting = 8670.35799817 -8682.80937912 entropy T*S EENTRO = 0.01173319 eigenvalues EBANDS = -1204.31708713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22653619 eV energy without entropy = -59.23826938 energy(sigma->0) = -59.23044725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.1041629E+00 (-0.2356779E+00) number of electron 76.0000362 magnetization augmentation part 11.2413250 magnetization Broyden mixing: rms(total) = 0.59664E+00 rms(broyden)= 0.58846E+00 rms(prec ) = 0.84460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 1.9428 1.2434 0.3316 0.6390 0.6390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7508.20236410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95278340 PAW double counting = 8844.10371040 -8856.34551611 entropy T*S EENTRO = -0.02051811 eigenvalues EBANDS = -1203.43629864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12237330 eV energy without entropy = -59.10185519 energy(sigma->0) = -59.11553393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1296430E+00 (-0.5279346E+00) number of electron 76.0000348 magnetization augmentation part 11.0895053 magnetization Broyden mixing: rms(total) = 0.38463E+00 rms(broyden)= 0.37682E+00 rms(prec ) = 0.54186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 2.2333 1.5605 0.9746 0.3186 0.5198 0.5198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7508.80590534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99304167 PAW double counting = 8858.85245243 -8871.04482874 entropy T*S EENTRO = 0.01163914 eigenvalues EBANDS = -1203.08424533 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25201631 eV energy without entropy = -59.26365546 energy(sigma->0) = -59.25589603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.1306450E+00 (-0.1853960E-01) number of electron 76.0000349 magnetization augmentation part 11.1019624 magnetization Broyden mixing: rms(total) = 0.29617E+00 rms(broyden)= 0.29596E+00 rms(prec ) = 0.42797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 2.4388 1.7837 1.0624 0.6839 0.5770 0.5770 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7509.39269994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01669587 PAW double counting = 8881.55335382 -8893.66534724 entropy T*S EENTRO = 0.04919808 eigenvalues EBANDS = -1202.50840171 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12137128 eV energy without entropy = -59.17056935 energy(sigma->0) = -59.13777064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1412021E-01 (-0.1248659E+00) number of electron 76.0000361 magnetization augmentation part 11.2429984 magnetization Broyden mixing: rms(total) = 0.55558E+00 rms(broyden)= 0.54872E+00 rms(prec ) = 0.79246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 2.3372 1.9779 1.0802 0.8561 0.6069 0.4886 0.4886 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7509.92511857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04173021 PAW double counting = 8873.20261739 -8885.28995134 entropy T*S EENTRO = -0.02562019 eigenvalues EBANDS = -1201.96497884 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13549149 eV energy without entropy = -59.10987130 energy(sigma->0) = -59.12695143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 977 total energy-change (2. order) : 0.6277518E-01 (-0.1255358E+00) number of electron 76.0000349 magnetization augmentation part 11.1130873 magnetization Broyden mixing: rms(total) = 0.21249E+00 rms(broyden)= 0.20292E+00 rms(prec ) = 0.29555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 2.5492 2.0864 1.1737 0.9224 0.6479 0.5026 0.5026 0.3308 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.53657831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09241270 PAW double counting = 8871.70553208 -8883.79650176 entropy T*S EENTRO = 0.03747213 eigenvalues EBANDS = -1201.40088298 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07271631 eV energy without entropy = -59.11018844 energy(sigma->0) = -59.08520702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2975773E-01 (-0.5607786E-02) number of electron 76.0000352 magnetization augmentation part 11.1398098 magnetization Broyden mixing: rms(total) = 0.47171E-01 rms(broyden)= 0.46973E-01 rms(prec ) = 0.68318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 2.4695 2.2364 1.2889 1.2889 0.9597 0.5883 0.5883 0.3283 0.4540 0.4540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.69872165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07147759 PAW double counting = 8865.88143706 -8877.95985894 entropy T*S EENTRO = 0.01395687 eigenvalues EBANDS = -1201.23659480 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10247403 eV energy without entropy = -59.11643091 energy(sigma->0) = -59.10712632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3330480E-02 (-0.9371081E-04) number of electron 76.0000352 magnetization augmentation part 11.1422939 magnetization Broyden mixing: rms(total) = 0.33230E-01 rms(broyden)= 0.33158E-01 rms(prec ) = 0.48369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 2.7329 2.4127 1.9482 1.0997 0.9885 0.9885 0.3285 0.5763 0.5763 0.4647 0.4647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.72300107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06567475 PAW double counting = 8862.91547915 -8874.98702715 entropy T*S EENTRO = 0.01192655 eigenvalues EBANDS = -1201.21468659 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10580451 eV energy without entropy = -59.11773106 energy(sigma->0) = -59.10978003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.2272622E-02 (-0.3951248E-03) number of electron 76.0000353 magnetization augmentation part 11.1501035 magnetization Broyden mixing: rms(total) = 0.13578E-01 rms(broyden)= 0.12482E-01 rms(prec ) = 0.18506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 2.8535 2.5963 2.0910 1.1400 1.1400 0.9636 0.9636 0.5826 0.5826 0.3285 0.4629 0.4629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.85712044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06525358 PAW double counting = 8862.31539220 -8874.38146202 entropy T*S EENTRO = 0.00569493 eigenvalues EBANDS = -1201.08166523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10807714 eV energy without entropy = -59.11377206 energy(sigma->0) = -59.10997545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1524395E-02 (-0.4923290E-04) number of electron 76.0000353 magnetization augmentation part 11.1525766 magnetization Broyden mixing: rms(total) = 0.27106E-01 rms(broyden)= 0.26982E-01 rms(prec ) = 0.39263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 3.0444 2.5930 2.1176 1.4700 1.2189 0.9539 0.8653 0.8653 0.3285 0.4631 0.4631 0.5749 0.5749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.89706752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06402762 PAW double counting = 8862.61160761 -8874.67830357 entropy T*S EENTRO = 0.00396416 eigenvalues EBANDS = -1201.03965967 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10960153 eV energy without entropy = -59.11356569 energy(sigma->0) = -59.11092292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) : 0.1167069E-03 (-0.6667690E-04) number of electron 76.0000353 magnetization augmentation part 11.1493600 magnetization Broyden mixing: rms(total) = 0.86959E-02 rms(broyden)= 0.85759E-02 rms(prec ) = 0.12605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 3.6786 2.5371 2.2747 2.0345 1.1055 1.1055 0.9684 0.9684 0.8742 0.3285 0.4630 0.4630 0.5788 0.5788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.96517530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06482006 PAW double counting = 8863.17663051 -8875.24705755 entropy T*S EENTRO = 0.00626152 eigenvalues EBANDS = -1200.97079391 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10948482 eV energy without entropy = -59.11574635 energy(sigma->0) = -59.11157200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.4314358E-03 (-0.4195616E-05) number of electron 76.0000353 magnetization augmentation part 11.1488039 magnetization Broyden mixing: rms(total) = 0.49791E-02 rms(broyden)= 0.49321E-02 rms(prec ) = 0.73108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 4.6542 2.5603 2.5603 2.0200 1.1614 1.1614 1.0086 1.0086 0.9090 0.9090 0.3285 0.4630 0.4630 0.5784 0.5784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.97613267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06415711 PAW double counting = 8863.41360527 -8875.48460225 entropy T*S EENTRO = 0.00674709 eigenvalues EBANDS = -1200.95952065 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10991626 eV energy without entropy = -59.11666335 energy(sigma->0) = -59.11216529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.1570326E-03 (-0.2177439E-05) number of electron 76.0000353 magnetization augmentation part 11.1482847 magnetization Broyden mixing: rms(total) = 0.21352E-02 rms(broyden)= 0.20860E-02 rms(prec ) = 0.31072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 5.4675 2.8225 2.5851 1.7551 1.6401 1.1737 1.1737 1.0270 1.0270 0.8784 0.8784 0.3285 0.4630 0.4630 0.5783 0.5783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.98409563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06409682 PAW double counting = 8863.66316353 -8875.73423511 entropy T*S EENTRO = 0.00712117 eigenvalues EBANDS = -1200.95195392 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11007329 eV energy without entropy = -59.11719446 energy(sigma->0) = -59.11244702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.8634607E-04 (-0.4474960E-06) number of electron 76.0000353 magnetization augmentation part 11.1483326 magnetization Broyden mixing: rms(total) = 0.25530E-02 rms(broyden)= 0.25524E-02 rms(prec ) = 0.37131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 6.4763 2.9328 2.5169 2.5169 1.7735 1.3649 1.1329 1.1329 0.9400 0.9400 0.9275 0.9275 0.3285 0.4630 0.4630 0.5783 0.5783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.98806222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06403168 PAW double counting = 8863.79437035 -8875.86504838 entropy T*S EENTRO = 0.00706486 eigenvalues EBANDS = -1200.94834577 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11015964 eV energy without entropy = -59.11722450 energy(sigma->0) = -59.11251459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.3599393E-04 (-0.6333917E-05) number of electron 76.0000353 magnetization augmentation part 11.1473647 magnetization Broyden mixing: rms(total) = 0.32473E-02 rms(broyden)= 0.31860E-02 rms(prec ) = 0.46143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 6.8526 3.1649 2.5025 2.5025 1.6247 1.6247 1.0860 1.0860 0.3285 0.4630 0.4630 0.5783 0.5783 1.1114 0.9409 0.9409 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.98879375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06396085 PAW double counting = 8863.54836938 -8875.61864689 entropy T*S EENTRO = 0.00777203 eigenvalues EBANDS = -1200.94868710 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11019563 eV energy without entropy = -59.11796766 energy(sigma->0) = -59.11278631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6491543E-05 (-0.1013106E-05) number of electron 76.0000353 magnetization augmentation part 11.1473647 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.09332606 -Hartree energ DENC = -7510.98816923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06388682 PAW double counting = 8863.46335213 -8875.53362782 entropy T*S EENTRO = 0.00749574 eigenvalues EBANDS = -1200.94896962 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11020212 eV energy without entropy = -59.11769786 energy(sigma->0) = -59.11270070 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.2340 2 -95.9125 3 -76.3608 4 -86.0982 5 -86.1024 6 -86.1502 7 -85.1469 8 -85.5224 9 -87.2577 10 -85.5859 11 -87.0951 12 -85.8287 E-fermi : -7.0960 XC(G=0): -2.1746 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8280 2.00000 2 -30.9893 2.00000 3 -30.7872 2.00000 4 -30.1149 2.00000 5 -30.0798 2.00000 6 -30.0422 2.00000 7 -29.5739 2.00000 8 -29.1169 2.00000 9 -27.4933 2.00000 10 -21.1648 2.00000 11 -15.1893 2.00000 12 -14.5785 2.00000 13 -13.6735 2.00000 14 -13.2166 2.00000 15 -12.9837 2.00000 16 -12.5406 2.00000 17 -12.3539 2.00000 18 -12.1863 2.00000 19 -12.0059 2.00000 20 -11.7902 2.00000 21 -11.2375 2.00000 22 -11.0772 2.00000 23 -11.0052 2.00000 24 -10.9910 2.00000 25 -10.7662 2.00000 26 -10.5808 2.00000 27 -10.4546 2.00000 28 -10.3703 2.00000 29 -10.2801 2.00000 30 -9.9565 2.00000 31 -9.9401 2.00000 32 -9.8965 2.00000 33 -9.3997 2.00000 34 -9.1815 2.00000 35 -9.1128 2.00000 36 -8.6937 2.00000 37 -8.5482 2.00000 38 -7.2443 1.94719 39 -6.9446 0.04376 40 -2.2490 -0.00000 41 -0.7743 0.00000 42 0.7274 0.00000 43 0.9485 0.00000 44 1.2351 0.00000 45 1.3882 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- total drift: 0.011941 -0.015652 -0.014446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1102021246 eV energy without entropy= -59.1176978640 energy(sigma->0) = -59.11270070 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.951 0.506 2.082 2 0.602 0.907 0.491 2.000 3 1.000 2.019 0.023 3.041 4 1.476 3.748 0.006 5.230 5 1.476 3.748 0.006 5.230 6 1.476 3.747 0.006 5.230 7 1.474 3.753 0.006 5.232 8 1.475 3.751 0.006 5.232 9 1.495 3.633 0.012 5.140 10 1.477 3.741 0.006 5.223 11 1.504 3.577 0.005 5.086 12 1.511 3.518 0.003 5.032 -------------------------------------------------- tot 15.59 37.09 1.08 53.76 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 190.516 User time (sec): 189.517 System time (sec): 1.000 Elapsed time (sec): 190.883 Maximum memory used (kb): 916128. Average memory used (kb): N/A Minor page faults: 186801 Major page faults: 0 Voluntary context switches: 4771