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 2024.09.30 03:54:16 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.459 0.258 0.493- 6 1.63 5 1.64 2 0.526 0.492 0.375- 6 1.64 8 1.66 3 0.310 0.350 0.699- 5 1.64 7 1.64 4 0.325 0.607 0.612- 18 0.96 7 1.67 5 0.325 0.235 0.583- 10 1.48 9 1.48 1 1.64 3 1.64 6 0.582 0.349 0.433- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.263 0.504 0.729- 14 1.49 13 1.49 3 1.64 4 1.67 8 0.556 0.654 0.366- 15 1.50 17 1.51 16 1.51 2 1.66 9 0.338 0.102 0.648- 5 1.48 10 0.208 0.240 0.492- 5 1.48 11 0.641 0.274 0.319- 6 1.48 12 0.684 0.374 0.538- 6 1.49 13 0.114 0.518 0.725- 7 1.49 14 0.322 0.539 0.861- 7 1.49 15 0.427 0.721 0.329- 8 1.50 16 0.660 0.681 0.260- 8 1.51 17 0.608 0.710 0.496- 8 1.51 18 0.262 0.666 0.570- 4 0.96 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) 0.459435130 0.258435080 0.493324950 0.525975520 0.491555930 0.374841100 0.309957360 0.349650350 0.699069200 0.324707170 0.607104990 0.612327140 0.324747950 0.234543180 0.583166290 0.581534990 0.348541040 0.432771240 0.263131610 0.504399220 0.729179600 0.556359950 0.654200980 0.366358920 0.337551540 0.101831470 0.648310070 0.208070480 0.239699460 0.492050130 0.640987790 0.273647040 0.319436080 0.683693790 0.374274310 0.538220330 0.114369150 0.517738870 0.725461020 0.321734710 0.539469500 0.861068460 0.427420230 0.721248420 0.329122690 0.660142040 0.680590560 0.259777720 0.608291820 0.709777700 0.496253910 0.261974970 0.665809960 0.570318960 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.45943513 0.25843508 0.49332495 0.52597552 0.49155593 0.37484110 0.30995736 0.34965035 0.69906920 0.32470717 0.60710499 0.61232714 0.32474795 0.23454318 0.58316629 0.58153499 0.34854104 0.43277124 0.26313161 0.50439922 0.72917960 0.55635995 0.65420098 0.36635892 0.33755154 0.10183147 0.64831007 0.20807048 0.23969946 0.49205013 0.64098779 0.27364704 0.31943608 0.68369379 0.37427431 0.53822033 0.11436915 0.51773887 0.72546102 0.32173471 0.53946950 0.86106846 0.42742023 0.72124842 0.32912269 0.66014204 0.68059056 0.25977772 0.60829182 0.70977770 0.49625391 0.26197497 0.66580996 0.57031896 position of ions in cartesian coordinates (Angst): 4.59435130 2.58435080 4.93324950 5.25975520 4.91555930 3.74841100 3.09957360 3.49650350 6.99069200 3.24707170 6.07104990 6.12327140 3.24747950 2.34543180 5.83166290 5.81534990 3.48541040 4.32771240 2.63131610 5.04399220 7.29179600 5.56359950 6.54200980 3.66358920 3.37551540 1.01831470 6.48310070 2.08070480 2.39699460 4.92050130 6.40987790 2.73647040 3.19436080 6.83693790 3.74274310 5.38220330 1.14369150 5.17738870 7.25461020 3.21734710 5.39469500 8.61068460 4.27420230 7.21248420 3.29122690 6.60142040 6.80590560 2.59777720 6.08291820 7.09777700 4.96253910 2.61974970 6.65809960 5.70318960 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4065 (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 : 632 total energy-change (2. order) : 0.3645385E+03 (-0.1432131E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2687.48403002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81190933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00534084 eigenvalues EBANDS = -273.21260237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.53846232 eV energy without entropy = 364.54380316 energy(sigma->0) = 364.54024260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3642194E+03 (-0.3539718E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2687.48403002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81190933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00363993 eigenvalues EBANDS = -637.44097668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.31906877 eV energy without entropy = 0.31542884 energy(sigma->0) = 0.31785546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9643383E+02 (-0.9612913E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2687.48403002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81190933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02662176 eigenvalues EBANDS = -733.89778960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.11476232 eV energy without entropy = -96.14138407 energy(sigma->0) = -96.12363624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4099178E+01 (-0.4089271E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2687.48403002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81190933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03230454 eigenvalues EBANDS = -738.00265039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21394033 eV energy without entropy = -100.24624487 energy(sigma->0) = -100.22470851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8022339E-01 (-0.8018770E-01) number of electron 50.0000114 magnetization augmentation part 2.6736972 magnetization Broyden mixing: rms(total) = 0.22176E+01 rms(broyden)= 0.22166E+01 rms(prec ) = 0.27297E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2687.48403002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81190933 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03190966 eigenvalues EBANDS = -738.08247891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29416373 eV energy without entropy = -100.32607339 energy(sigma->0) = -100.30480028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8612593E+01 (-0.3086885E+01) number of electron 50.0000100 magnetization augmentation part 2.1114597 magnetization Broyden mixing: rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01 rms(prec ) = 0.12990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2790.86542890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55262368 PAW double counting = 3096.12292105 -3034.53158546 entropy T*S EENTRO = 0.03063243 eigenvalues EBANDS = -631.32959298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68157077 eV energy without entropy = -91.71220320 energy(sigma->0) = -91.69178158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8301175E+00 (-0.1829462E+00) number of electron 50.0000098 magnetization augmentation part 2.0242896 magnetization Broyden mixing: rms(total) = 0.48260E+00 rms(broyden)= 0.48253E+00 rms(prec ) = 0.59150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 1.1386 1.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2817.71325428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65522027 PAW double counting = 4705.36277170 -4643.87966518 entropy T*S EENTRO = 0.02950710 eigenvalues EBANDS = -605.64489234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85145330 eV energy without entropy = -90.88096040 energy(sigma->0) = -90.86128900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3953608E+00 (-0.5376865E-01) number of electron 50.0000098 magnetization augmentation part 2.0463804 magnetization Broyden mixing: rms(total) = 0.16777E+00 rms(broyden)= 0.16775E+00 rms(prec ) = 0.23318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 2.1828 1.1041 1.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2833.25017408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90036542 PAW double counting = 5415.70605490 -5354.22686161 entropy T*S EENTRO = 0.02712078 eigenvalues EBANDS = -590.95145737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45609255 eV energy without entropy = -90.48321332 energy(sigma->0) = -90.46513281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9682432E-01 (-0.1388906E-01) number of electron 50.0000097 magnetization augmentation part 2.0504539 magnetization Broyden mixing: rms(total) = 0.43194E-01 rms(broyden)= 0.43171E-01 rms(prec ) = 0.90507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 2.3514 1.1249 1.1249 1.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2849.49304521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92556069 PAW double counting = 5710.76925825 -5649.34497877 entropy T*S EENTRO = 0.02560687 eigenvalues EBANDS = -575.58052947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35926822 eV energy without entropy = -90.38487510 energy(sigma->0) = -90.36780385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.7964473E-02 (-0.4255039E-02) number of electron 50.0000097 magnetization augmentation part 2.0401055 magnetization Broyden mixing: rms(total) = 0.33119E-01 rms(broyden)= 0.33106E-01 rms(prec ) = 0.60392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5812 2.3041 2.3041 0.9552 1.1714 1.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2857.68228665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26981097 PAW double counting = 5743.78905861 -5682.37930070 entropy T*S EENTRO = 0.02502797 eigenvalues EBANDS = -567.71247337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35130375 eV energy without entropy = -90.37633172 energy(sigma->0) = -90.35964641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5175840E-02 (-0.1420016E-02) number of electron 50.0000097 magnetization augmentation part 2.0471640 magnetization Broyden mixing: rms(total) = 0.17497E-01 rms(broyden)= 0.17486E-01 rms(prec ) = 0.35723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 2.4726 2.4726 1.1568 1.1568 0.8998 0.9560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2859.68585921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22303372 PAW double counting = 5676.68947824 -5615.23361267 entropy T*S EENTRO = 0.02578901 eigenvalues EBANDS = -565.71416810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35647959 eV energy without entropy = -90.38226860 energy(sigma->0) = -90.36507593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1235756E-02 (-0.4009646E-03) number of electron 50.0000097 magnetization augmentation part 2.0457810 magnetization Broyden mixing: rms(total) = 0.14958E-01 rms(broyden)= 0.14957E-01 rms(prec ) = 0.26834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.7490 2.6113 0.9317 1.1716 1.1716 1.0310 1.0310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2862.24773909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31630574 PAW double counting = 5687.72770122 -5626.27248606 entropy T*S EENTRO = 0.02543146 eigenvalues EBANDS = -563.24578803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35771535 eV energy without entropy = -90.38314681 energy(sigma->0) = -90.36619250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4026096E-02 (-0.5653144E-03) number of electron 50.0000097 magnetization augmentation part 2.0424798 magnetization Broyden mixing: rms(total) = 0.96674E-02 rms(broyden)= 0.96559E-02 rms(prec ) = 0.17195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 3.1218 2.2655 2.0857 1.1512 1.1512 0.9464 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2863.90185210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34575075 PAW double counting = 5686.44485940 -5624.98582274 entropy T*S EENTRO = 0.02430570 eigenvalues EBANDS = -561.62784187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36174144 eV energy without entropy = -90.38604714 energy(sigma->0) = -90.36984334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3201425E-02 (-0.1177650E-03) number of electron 50.0000097 magnetization augmentation part 2.0426700 magnetization Broyden mixing: rms(total) = 0.82844E-02 rms(broyden)= 0.82834E-02 rms(prec ) = 0.12539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 4.4045 2.5278 2.2769 1.1763 1.1763 1.0075 0.9438 0.9712 0.9712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2864.93796312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36655883 PAW double counting = 5689.86860974 -5628.40561487 entropy T*S EENTRO = 0.02393194 eigenvalues EBANDS = -560.61932480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36494287 eV energy without entropy = -90.38887480 energy(sigma->0) = -90.37292018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2193381E-02 (-0.8951567E-04) number of electron 50.0000097 magnetization augmentation part 2.0429009 magnetization Broyden mixing: rms(total) = 0.25648E-02 rms(broyden)= 0.25598E-02 rms(prec ) = 0.53707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7719 5.2268 2.6549 2.2181 1.3866 1.1441 1.1441 0.9675 0.9675 1.0048 1.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.40706307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36569738 PAW double counting = 5683.43938095 -5621.97630110 entropy T*S EENTRO = 0.02369410 eigenvalues EBANDS = -560.15140393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36713625 eV energy without entropy = -90.39083034 energy(sigma->0) = -90.37503428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1943732E-02 (-0.4049896E-04) number of electron 50.0000097 magnetization augmentation part 2.0434233 magnetization Broyden mixing: rms(total) = 0.31883E-02 rms(broyden)= 0.31860E-02 rms(prec ) = 0.48348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8011 5.7326 2.8466 2.2927 1.6398 1.0028 1.0028 1.1609 1.1609 0.9649 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.37054570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35466970 PAW double counting = 5680.92899821 -5619.46517303 entropy T*S EENTRO = 0.02333490 eigenvalues EBANDS = -560.17922349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36907998 eV energy without entropy = -90.39241489 energy(sigma->0) = -90.37685828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.8733905E-03 (-0.9026410E-05) number of electron 50.0000097 magnetization augmentation part 2.0437947 magnetization Broyden mixing: rms(total) = 0.25239E-02 rms(broyden)= 0.25227E-02 rms(prec ) = 0.37798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8748 6.4385 3.1309 2.3013 2.3013 1.0457 1.0457 1.1647 1.1647 1.0144 0.8789 1.0059 1.0059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.35574683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35047256 PAW double counting = 5681.35399748 -5619.88989795 entropy T*S EENTRO = 0.02290534 eigenvalues EBANDS = -560.19054339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36995337 eV energy without entropy = -90.39285871 energy(sigma->0) = -90.37758849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4355253E-03 (-0.9548935E-05) number of electron 50.0000097 magnetization augmentation part 2.0435950 magnetization Broyden mixing: rms(total) = 0.14058E-02 rms(broyden)= 0.14034E-02 rms(prec ) = 0.25773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8472 6.6438 3.3521 2.3233 2.3233 1.1101 1.1101 1.1926 1.1926 1.0227 0.9219 0.9219 0.9496 0.9496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.34808004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34893002 PAW double counting = 5682.52265644 -5621.05902978 entropy T*S EENTRO = 0.02239273 eigenvalues EBANDS = -560.19611768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37038890 eV energy without entropy = -90.39278163 energy(sigma->0) = -90.37785314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.8547042E-04 (-0.3131485E-05) number of electron 50.0000097 magnetization augmentation part 2.0435059 magnetization Broyden mixing: rms(total) = 0.12072E-02 rms(broyden)= 0.12064E-02 rms(prec ) = 0.24195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8060 6.8636 3.4313 2.4124 2.4124 1.1126 1.1126 1.2147 1.2147 0.9629 0.9629 1.0165 0.8452 0.8614 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.35924317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34956661 PAW double counting = 5682.92908405 -5621.46556815 entropy T*S EENTRO = 0.02209856 eigenvalues EBANDS = -560.18527169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37047437 eV energy without entropy = -90.39257293 energy(sigma->0) = -90.37784055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5510534E-04 (-0.6557278E-06) number of electron 50.0000097 magnetization augmentation part 2.0434514 magnetization Broyden mixing: rms(total) = 0.11456E-02 rms(broyden)= 0.11450E-02 rms(prec ) = 0.24445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 6.8451 3.4322 2.3982 2.3982 1.1109 1.1109 1.2047 1.2047 0.9675 0.9675 1.0269 0.8510 0.8792 0.8792 0.4536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.35788899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34971455 PAW double counting = 5683.20166065 -5621.73821462 entropy T*S EENTRO = 0.02185068 eigenvalues EBANDS = -560.18651118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37052947 eV energy without entropy = -90.39238015 energy(sigma->0) = -90.37781303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.4718458E-04 ( 0.1260556E-06) number of electron 50.0000097 magnetization augmentation part 2.0434644 magnetization Broyden mixing: rms(total) = 0.13204E-02 rms(broyden)= 0.13194E-02 rms(prec ) = 0.23423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8023 6.8914 2.1684 3.4325 2.5329 2.5329 1.0414 1.0414 1.2827 1.2827 1.1151 1.1151 1.0404 0.8558 0.8558 0.8239 0.8239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.36792475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34992808 PAW double counting = 5683.17164266 -5621.70823049 entropy T*S EENTRO = 0.02231343 eigenvalues EBANDS = -560.17707063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37048229 eV energy without entropy = -90.39279571 energy(sigma->0) = -90.37792010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.9166402E-04 (-0.2525211E-05) number of electron 50.0000097 magnetization augmentation part 2.0432304 magnetization Broyden mixing: rms(total) = 0.13414E-02 rms(broyden)= 0.13392E-02 rms(prec ) = 0.21309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9550 6.9292 5.3128 3.4707 2.5718 2.5718 1.5606 0.9698 0.9698 0.9580 0.9580 1.1474 1.1474 1.2194 1.0160 0.8140 0.8087 0.8087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.39504847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35118509 PAW double counting = 5684.66259306 -5623.19952470 entropy T*S EENTRO = 0.02284320 eigenvalues EBANDS = -560.15148154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37057395 eV energy without entropy = -90.39341715 energy(sigma->0) = -90.37818835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4902866E-04 (-0.6580326E-05) number of electron 50.0000097 magnetization augmentation part 2.0430542 magnetization Broyden mixing: rms(total) = 0.20578E-02 rms(broyden)= 0.20523E-02 rms(prec ) = 0.26812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8868 6.9339 5.6691 3.4246 2.5826 2.5826 1.4868 1.3351 1.1626 1.1626 0.9793 0.9793 0.9575 0.9575 1.0036 0.8524 0.8524 0.5205 0.5205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.41769935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35224397 PAW double counting = 5685.90341363 -5624.44057532 entropy T*S EENTRO = 0.02398856 eigenvalues EBANDS = -560.13085388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37062298 eV energy without entropy = -90.39461154 energy(sigma->0) = -90.37861917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3961417E-04 (-0.9294390E-05) number of electron 50.0000097 magnetization augmentation part 2.0430422 magnetization Broyden mixing: rms(total) = 0.21529E-02 rms(broyden)= 0.21518E-02 rms(prec ) = 0.28272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8197 6.9351 6.0399 3.4201 2.5650 2.5650 1.4095 1.4095 1.1657 1.1657 0.9939 0.9939 0.9374 0.9374 0.9988 0.8562 0.8562 0.4679 0.4679 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.42112699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35231880 PAW double counting = 5685.60811848 -5624.14523335 entropy T*S EENTRO = 0.02425907 eigenvalues EBANDS = -560.12785804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37066260 eV energy without entropy = -90.39492167 energy(sigma->0) = -90.37874895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.9853156E-05 (-0.5993365E-06) number of electron 50.0000097 magnetization augmentation part 2.0430422 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.70370822 -Hartree energ DENC = -2865.43652589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35294799 PAW double counting = 5685.37287234 -5623.91007301 entropy T*S EENTRO = 0.02468861 eigenvalues EBANDS = -560.11344190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37067245 eV energy without entropy = -90.39536105 energy(sigma->0) = -90.37890198 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7015 2 -79.5687 3 -79.6386 4 -79.5432 5 -93.0908 6 -93.0551 7 -92.9854 8 -92.7001 9 -39.6978 10 -39.6561 11 -39.5963 12 -39.6507 13 -39.5717 14 -39.5025 15 -39.6059 16 -39.5056 17 -39.5475 18 -44.1095 E-fermi : -5.7634 XC(G=0): -2.6462 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2014 2.00000 2 -23.9598 2.00000 3 -23.6125 2.00000 4 -23.3160 2.00000 5 -14.0682 2.00000 6 -13.2688 2.00000 7 -12.4673 2.00000 8 -11.4588 2.00000 9 -10.4503 2.00000 10 -9.9162 2.00000 11 -9.4250 2.00000 12 -9.2178 2.00000 13 -8.9794 2.00000 14 -8.7455 2.00000 15 -8.2143 2.00000 16 -8.0584 2.00000 17 -7.8172 2.00000 18 -7.4619 2.00000 19 -7.2123 2.00000 20 -6.9292 2.00000 21 -6.6525 2.00000 22 -6.3793 2.00012 23 -6.2541 2.00284 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-1413.72979 -28.79177 219.86462 1080.96837 n-local 15.65155 16.57609 16.40297 -0.35220 -0.10300 0.89876 augment 7.54846 6.44131 7.80387 0.49153 0.71540 0.01729 Kinetic 752.76055 722.24950 759.41566 5.55382 12.89813 6.62618 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0927933 -3.4691340 -3.1747354 -0.5956526 0.1106779 0.1568724 in kB -4.9552033 -5.5581679 -5.0864891 -0.9543411 0.1773256 0.2513374 external PRESSURE = -5.1999534 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 ----------------------------------------------------------------------------------------------- -.434E+02 0.164E+03 0.541E+02 0.456E+02 -.177E+03 -.599E+02 -.215E+01 0.134E+02 0.578E+01 -.153E-01 -.664E-03 0.121E-01 -.149E+02 -.415E+02 0.132E+03 -.215E+01 0.383E+02 -.142E+03 0.172E+02 0.335E+01 0.996E+01 -.152E-01 0.952E-02 0.523E-03 0.476E+02 0.816E+02 -.165E+03 -.409E+02 -.889E+02 0.183E+03 -.676E+01 0.742E+01 -.171E+02 -.745E-02 0.167E-01 0.992E-02 -.705E+01 -.149E+03 -.821E+00 0.452E+02 0.144E+03 -.240E+01 -.378E+02 0.515E+01 0.379E+01 -.669E-02 -.524E-02 0.172E-01 0.100E+03 0.147E+03 0.230E+01 -.103E+03 -.149E+03 -.314E+01 0.267E+01 0.231E+01 0.796E+00 -.860E-02 0.642E-02 0.103E-01 -.158E+03 0.629E+02 0.337E+02 0.162E+03 -.633E+02 -.342E+02 -.399E+01 0.570E+00 0.453E+00 -.277E-02 0.314E-02 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2.34543 5.83166 0.083265 0.070303 -0.033372 5.81535 3.48541 4.32771 0.039591 0.088748 -0.107809 2.63132 5.04399 7.29180 0.084918 0.303057 -0.198582 5.56360 6.54201 3.66359 -0.021597 0.062146 -0.038031 3.37552 1.01831 6.48310 -0.010279 0.003395 0.075851 2.08070 2.39699 4.92050 -0.155136 -0.012583 -0.081737 6.40988 2.73647 3.19436 0.008459 -0.099281 -0.042891 6.83694 3.74274 5.38220 -0.023723 -0.005908 0.082091 1.14369 5.17739 7.25461 0.020420 -0.081548 0.072658 3.21735 5.39470 8.61068 -0.041150 -0.023464 -0.014762 4.27420 7.21248 3.29123 0.175611 -0.034074 0.039292 6.60142 6.80591 2.59778 -0.211201 -0.061910 0.158997 6.08292 7.09778 4.96254 -0.087085 -0.142514 -0.166469 2.61975 6.65810 5.70319 -0.462351 0.392716 -0.355426 ----------------------------------------------------------------------------------- total drift: 0.002491 0.005745 0.009648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3706724482 eV energy without entropy= -90.3953610550 energy(sigma->0) = -90.37890198 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.985 0.004 4.222 2 1.236 2.967 0.005 4.208 3 1.236 2.974 0.005 4.215 4 1.244 2.950 0.011 4.205 5 0.672 0.962 0.311 1.945 6 0.670 0.962 0.313 1.944 7 0.673 0.954 0.292 1.919 8 0.685 0.962 0.196 1.843 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.149 0.001 0.000 0.149 17 0.149 0.001 0.000 0.149 18 0.158 0.006 0.000 0.165 -------------------------------------------------- tot 9.17 15.73 1.14 26.03 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.948 User time (sec): 162.036 System time (sec): 0.912 Elapsed time (sec): 163.132 Maximum memory used (kb): 888252. Average memory used (kb): N/A Minor page faults: 163615 Major page faults: 0 Voluntary context switches: 2578