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 2024.09.29 21:40:36 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 0.470 0.226 0.483- 6 1.64 5 1.65 2 0.542 0.474 0.395- 8 1.68 6 1.70 3 0.332 0.373 0.662- 5 1.64 7 1.67 4 0.338 0.630 0.570- 18 1.05 7 1.68 5 0.332 0.235 0.574- 10 1.50 9 1.51 3 1.64 1 1.65 6 0.597 0.320 0.438- 12 1.51 11 1.52 1 1.64 2 1.70 7 0.282 0.529 0.691- 14 1.47 13 1.48 3 1.67 4 1.68 8 0.507 0.637 0.419- 17 1.47 16 1.49 2 1.68 9 0.331 0.113 0.663- 5 1.51 10 0.215 0.233 0.480- 5 1.50 11 0.665 0.242 0.327- 6 1.52 12 0.694 0.329 0.554- 6 1.51 13 0.135 0.518 0.704- 7 1.48 14 0.340 0.557 0.823- 7 1.47 15 0.363 0.777 0.418- 16 0.545 0.686 0.284- 8 1.49 17 0.590 0.679 0.533- 8 1.47 18 0.330 0.717 0.511- 4 1.05 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) 0.469801380 0.225892710 0.483062360 0.542012150 0.474047280 0.395016700 0.332405560 0.373029810 0.662159800 0.338365680 0.630389840 0.569925450 0.332207250 0.234556560 0.574454360 0.597130940 0.319605490 0.438469660 0.282002860 0.529406170 0.691108810 0.507167100 0.636947580 0.419277480 0.330755700 0.112866460 0.663035540 0.215443660 0.232623130 0.480287910 0.665279610 0.241782950 0.327475020 0.694237120 0.328613660 0.553700190 0.135372870 0.517691270 0.703604830 0.339696100 0.556853980 0.823191640 0.363165110 0.776881900 0.418324400 0.544742380 0.685716700 0.284023840 0.590440580 0.678895390 0.532732440 0.329860090 0.716717090 0.511207570 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) 0.46980138 0.22589271 0.48306236 0.54201215 0.47404728 0.39501670 0.33240556 0.37302981 0.66215980 0.33836568 0.63038984 0.56992545 0.33220725 0.23455656 0.57445436 0.59713094 0.31960549 0.43846966 0.28200286 0.52940617 0.69110881 0.50716710 0.63694758 0.41927748 0.33075570 0.11286646 0.66303554 0.21544366 0.23262313 0.48028791 0.66527961 0.24178295 0.32747502 0.69423712 0.32861366 0.55370019 0.13537287 0.51769127 0.70360483 0.33969610 0.55685398 0.82319164 0.36316511 0.77688190 0.41832440 0.54474238 0.68571670 0.28402384 0.59044058 0.67889539 0.53273244 0.32986009 0.71671709 0.51120757 position of ions in cartesian coordinates (Angst): 4.69801380 2.25892710 4.83062360 5.42012150 4.74047280 3.95016700 3.32405560 3.73029810 6.62159800 3.38365680 6.30389840 5.69925450 3.32207250 2.34556560 5.74454360 5.97130940 3.19605490 4.38469660 2.82002860 5.29406170 6.91108810 5.07167100 6.36947580 4.19277480 3.30755700 1.12866460 6.63035540 2.15443660 2.32623130 4.80287910 6.65279610 2.41782950 3.27475020 6.94237120 3.28613660 5.53700190 1.35372870 5.17691270 7.03604830 3.39696100 5.56853980 8.23191640 3.63165110 7.76881900 4.18324400 5.44742380 6.85716700 2.84023840 5.90440580 6.78895390 5.32732440 3.29860090 7.16717090 5.11207570 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 Maximum index for augmentation-charges 4060 (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) : 0.3649744E+03 (-0.1427503E+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 = 1008.39336696 -Hartree energ DENC = -2810.71431794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94382683 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00309634 eigenvalues EBANDS = -265.37018871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.97440878 eV energy without entropy = 364.97750513 energy(sigma->0) = 364.97544090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3598193E+03 (-0.3477774E+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 = 1008.39336696 -Hartree energ DENC = -2810.71431794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94382683 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00450950 eigenvalues EBANDS = -625.19714108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.15506226 eV energy without entropy = 5.15055276 energy(sigma->0) = 5.15355909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9782262E+02 (-0.9735997E+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 = 1008.39336696 -Hartree energ DENC = -2810.71431794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94382683 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01217601 eigenvalues EBANDS = -723.02742921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66755936 eV energy without entropy = -92.67973537 energy(sigma->0) = -92.67161803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4869154E+01 (-0.4853119E+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 = 1008.39336696 -Hartree energ DENC = -2810.71431794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94382683 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160106 eigenvalues EBANDS = -727.89600850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.53671360 eV energy without entropy = -97.54831467 energy(sigma->0) = -97.54058062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1046920E+00 (-0.1046433E+00) number of electron 50.0000026 magnetization augmentation part 2.6667648 magnetization Broyden mixing: rms(total) = 0.21440E+01 rms(broyden)= 0.21431E+01 rms(prec ) = 0.26552E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2810.71431794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94382683 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159981 eigenvalues EBANDS = -728.00069921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.64140556 eV energy without entropy = -97.65300537 energy(sigma->0) = -97.64527217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8270986E+01 (-0.3038669E+01) number of electron 50.0000019 magnetization augmentation part 2.0797433 magnetization Broyden mixing: rms(total) = 0.11045E+01 rms(broyden)= 0.11041E+01 rms(prec ) = 0.12343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 1.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2909.94662823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.46020261 PAW double counting = 2982.58653098 -2920.87034524 entropy T*S EENTRO = 0.01163729 eigenvalues EBANDS = -625.64033520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37041964 eV energy without entropy = -89.38205694 energy(sigma->0) = -89.37429874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.7408659E+00 (-0.1605426E+00) number of electron 50.0000020 magnetization augmentation part 2.0047848 magnetization Broyden mixing: rms(total) = 0.46986E+00 rms(broyden)= 0.46981E+00 rms(prec ) = 0.57516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 1.1015 1.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2930.81037933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.20578439 PAW double counting = 4362.65213497 -4300.97643110 entropy T*S EENTRO = 0.01164787 eigenvalues EBANDS = -605.74082868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.62955374 eV energy without entropy = -88.64120161 energy(sigma->0) = -88.63343636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3587384E+00 (-0.6167335E-01) number of electron 50.0000022 magnetization augmentation part 2.0271645 magnetization Broyden mixing: rms(total) = 0.16522E+00 rms(broyden)= 0.16520E+00 rms(prec ) = 0.22599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.1259 1.0878 1.0878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2945.50201896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40556409 PAW double counting = 5002.08265972 -4940.39755034 entropy T*S EENTRO = 0.01165158 eigenvalues EBANDS = -591.89963961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.27081537 eV energy without entropy = -88.28246695 energy(sigma->0) = -88.27469923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8447206E-01 (-0.1312688E-01) number of electron 50.0000021 magnetization augmentation part 2.0235460 magnetization Broyden mixing: rms(total) = 0.45532E-01 rms(broyden)= 0.45507E-01 rms(prec ) = 0.87661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 2.3171 1.0439 1.0439 1.3045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2961.23417998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37151300 PAW double counting = 5239.38287987 -5177.75903280 entropy T*S EENTRO = 0.01167488 eigenvalues EBANDS = -576.98771644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.18634331 eV energy without entropy = -88.19801820 energy(sigma->0) = -88.19023494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9103186E-02 (-0.2319603E-02) number of electron 50.0000021 magnetization augmentation part 2.0185411 magnetization Broyden mixing: rms(total) = 0.28794E-01 rms(broyden)= 0.28786E-01 rms(prec ) = 0.58273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 2.2640 2.2640 0.9570 1.0992 1.0992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2967.61663016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64352917 PAW double counting = 5266.94710880 -5205.32943486 entropy T*S EENTRO = 0.01169874 eigenvalues EBANDS = -570.86202997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.17724013 eV energy without entropy = -88.18893887 energy(sigma->0) = -88.18113971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2679209E-02 (-0.1274855E-02) number of electron 50.0000021 magnetization augmentation part 2.0230464 magnetization Broyden mixing: rms(total) = 0.15703E-01 rms(broyden)= 0.15692E-01 rms(prec ) = 0.34882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 2.4442 2.2485 0.9652 0.9652 1.0648 1.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2971.25876552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.69577893 PAW double counting = 5216.91211819 -5155.26785081 entropy T*S EENTRO = 0.01171288 eigenvalues EBANDS = -567.30143116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.17991934 eV energy without entropy = -88.19163222 energy(sigma->0) = -88.18382363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1592198E-02 (-0.2396084E-03) number of electron 50.0000021 magnetization augmentation part 2.0203416 magnetization Broyden mixing: rms(total) = 0.11293E-01 rms(broyden)= 0.11291E-01 rms(prec ) = 0.25687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 2.6004 2.6004 0.9280 1.0925 1.0925 1.2440 1.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2973.32413313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.76603619 PAW double counting = 5225.36659978 -5163.72340530 entropy T*S EENTRO = 0.01170654 eigenvalues EBANDS = -565.30683377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.18151153 eV energy without entropy = -88.19321808 energy(sigma->0) = -88.18541372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.4522440E-02 (-0.4906140E-03) number of electron 50.0000021 magnetization augmentation part 2.0217054 magnetization Broyden mixing: rms(total) = 0.10954E-01 rms(broyden)= 0.10947E-01 rms(prec ) = 0.17713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 3.2528 2.4745 1.9242 0.9268 1.0753 1.0753 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2975.29273348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78190036 PAW double counting = 5211.98570736 -5150.32813968 entropy T*S EENTRO = 0.01169420 eigenvalues EBANDS = -563.37298088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.18603397 eV energy without entropy = -88.19772817 energy(sigma->0) = -88.18993204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 933 total energy-change (2. order) :-0.2401155E-02 (-0.1278762E-03) number of electron 50.0000021 magnetization augmentation part 2.0196836 magnetization Broyden mixing: rms(total) = 0.48322E-02 rms(broyden)= 0.48295E-02 rms(prec ) = 0.90224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6207 3.7368 2.7354 1.9198 1.1049 1.1049 1.0655 1.0655 0.9267 0.9267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2976.37941018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.80503175 PAW double counting = 5216.93877591 -5155.28316696 entropy T*S EENTRO = 0.01170356 eigenvalues EBANDS = -562.30988735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.18843513 eV energy without entropy = -88.20013869 energy(sigma->0) = -88.19233632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2286565E-02 (-0.1115769E-03) number of electron 50.0000021 magnetization augmentation part 2.0204155 magnetization Broyden mixing: rms(total) = 0.55431E-02 rms(broyden)= 0.55391E-02 rms(prec ) = 0.81611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7306 5.0492 2.6400 2.2652 1.0131 1.0131 1.3570 0.9412 0.9412 1.0428 1.0428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2976.70368535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79718177 PAW double counting = 5210.63357507 -5148.97571697 entropy T*S EENTRO = 0.01170899 eigenvalues EBANDS = -561.98230336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19072169 eV energy without entropy = -88.20243068 energy(sigma->0) = -88.19462469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.1517185E-02 (-0.3127912E-04) number of electron 50.0000021 magnetization augmentation part 2.0199782 magnetization Broyden mixing: rms(total) = 0.28433E-02 rms(broyden)= 0.28423E-02 rms(prec ) = 0.43142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 5.5888 2.6661 2.3374 1.0284 1.0284 1.3750 1.0266 1.0266 0.8661 1.0345 1.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2977.03699353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.80379197 PAW double counting = 5214.40118054 -5152.74421213 entropy T*S EENTRO = 0.01170601 eigenvalues EBANDS = -561.65622989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19223888 eV energy without entropy = -88.20394489 energy(sigma->0) = -88.19614088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.7891309E-03 (-0.2573447E-04) number of electron 50.0000021 magnetization augmentation part 2.0201654 magnetization Broyden mixing: rms(total) = 0.15707E-02 rms(broyden)= 0.15675E-02 rms(prec ) = 0.26102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8240 6.4677 2.7400 2.7400 1.7890 1.0141 1.0141 1.1044 1.1044 1.0475 1.0475 0.9096 0.9096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2977.03198329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79980756 PAW double counting = 5214.63351487 -5152.97603116 entropy T*S EENTRO = 0.01170281 eigenvalues EBANDS = -561.65855695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19302801 eV energy without entropy = -88.20473082 energy(sigma->0) = -88.19692895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.7752549E-03 (-0.8419604E-05) number of electron 50.0000021 magnetization augmentation part 2.0204227 magnetization Broyden mixing: rms(total) = 0.11956E-02 rms(broyden)= 0.11952E-02 rms(prec ) = 0.16831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8679 7.1061 3.2144 2.5709 2.1845 0.9996 0.9996 1.3033 1.0143 1.0143 1.0455 1.0455 0.8921 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2977.00016035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79550096 PAW double counting = 5214.85862312 -5153.20089915 entropy T*S EENTRO = 0.01170271 eigenvalues EBANDS = -561.68708870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19380327 eV energy without entropy = -88.20550598 energy(sigma->0) = -88.19770417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.2214680E-03 (-0.2422192E-05) number of electron 50.0000021 magnetization augmentation part 2.0204574 magnetization Broyden mixing: rms(total) = 0.57156E-03 rms(broyden)= 0.57125E-03 rms(prec ) = 0.83848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9271 7.4354 3.8076 2.6480 2.3237 1.6813 1.0171 1.0171 1.1076 1.1076 1.0493 1.0493 0.9123 0.9115 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2976.97290905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79343574 PAW double counting = 5214.47903984 -5152.82118521 entropy T*S EENTRO = 0.01170318 eigenvalues EBANDS = -561.71262737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19402473 eV energy without entropy = -88.20572791 energy(sigma->0) = -88.19792579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1322301E-03 (-0.1713873E-05) number of electron 50.0000021 magnetization augmentation part 2.0202849 magnetization Broyden mixing: rms(total) = 0.23029E-03 rms(broyden)= 0.22984E-03 rms(prec ) = 0.35243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9334 7.5974 4.2917 2.5263 2.5263 1.8104 1.0117 1.0117 1.0881 1.0881 1.2261 1.0551 1.0551 0.9243 0.8942 0.8942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2976.98831144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79472285 PAW double counting = 5215.33719749 -5153.67965061 entropy T*S EENTRO = 0.01170350 eigenvalues EBANDS = -561.69833689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19415696 eV energy without entropy = -88.20586046 energy(sigma->0) = -88.19805813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3663395E-04 (-0.4092418E-06) number of electron 50.0000021 magnetization augmentation part 2.0202588 magnetization Broyden mixing: rms(total) = 0.20985E-03 rms(broyden)= 0.20979E-03 rms(prec ) = 0.28089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9825 7.7558 4.6487 2.6118 2.6118 2.1470 1.7659 1.0165 1.0165 1.1526 1.1526 1.0484 1.0484 0.9560 0.9560 0.9163 0.9163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2976.98201820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79452524 PAW double counting = 5215.10389308 -5153.44633435 entropy T*S EENTRO = 0.01170355 eigenvalues EBANDS = -561.70448106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19419360 eV energy without entropy = -88.20589715 energy(sigma->0) = -88.19809478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2137087E-04 (-0.3716851E-06) number of electron 50.0000021 magnetization augmentation part 2.0202806 magnetization Broyden mixing: rms(total) = 0.11505E-03 rms(broyden)= 0.11495E-03 rms(prec ) = 0.14959E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9838 7.8757 4.8651 2.8285 2.8011 2.0676 1.6886 1.0147 1.0147 1.1975 1.1975 1.1727 1.1727 1.0540 1.0540 0.9386 0.8906 0.8906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2976.97756314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79441681 PAW double counting = 5214.71962951 -5153.06201489 entropy T*S EENTRO = 0.01170349 eigenvalues EBANDS = -561.70890490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19421497 eV energy without entropy = -88.20591846 energy(sigma->0) = -88.19811613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2673730E-05 (-0.8463735E-07) number of electron 50.0000021 magnetization augmentation part 2.0202806 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.39336696 -Hartree energ DENC = -2976.97744455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79441200 PAW double counting = 5214.71656970 -5153.05894193 entropy T*S EENTRO = 0.01170347 eigenvalues EBANDS = -561.70903449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.19421764 eV energy without entropy = -88.20592112 energy(sigma->0) = -88.19811880 -------------------------------------------------------------------------------------------------------- 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 -79.5559 2 -79.6641 3 -79.6609 4 -80.0455 5 -93.1069 6 -93.2808 7 -93.3187 8 -93.7033 9 -39.5873 10 -39.5148 11 -39.6456 12 -39.5462 13 -39.8679 14 -39.8065 15 -38.7842 16 -39.7237 17 -39.9984 18 -42.7188 E-fermi : -5.2332 XC(G=0): -2.6293 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1979 2.00000 2 -23.8731 2.00000 3 -23.5216 2.00000 4 -23.1795 2.00000 5 -14.4134 2.00000 6 -13.4834 2.00000 7 -13.0606 2.00000 8 -11.5909 2.00000 9 -10.4562 2.00000 10 -10.0227 2.00000 11 -9.3168 2.00000 12 -9.2262 2.00000 13 -8.9599 2.00000 14 -8.7992 2.00000 15 -8.3774 2.00000 16 -8.1675 2.00000 17 -7.9915 2.00000 18 -7.3717 2.00000 19 -7.2028 2.00000 20 -7.0628 2.00000 21 -6.8963 2.00000 22 -6.2575 2.00000 23 -6.1710 2.00000 24 -5.8464 2.00013 25 -5.3951 1.98501 26 -1.2886 -0.00000 27 0.0201 -0.00000 28 0.4199 0.00000 29 0.5566 0.00000 30 0.6219 0.00000 31 0.8791 0.00000 32 1.2709 0.00000 33 1.4960 0.00000 34 1.6276 0.00000 35 1.6678 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1983 2.00000 2 -23.8737 2.00000 3 -23.5221 2.00000 4 -23.1801 2.00000 5 -14.4136 2.00000 6 -13.4838 2.00000 7 -13.0609 2.00000 8 -11.5915 2.00000 9 -10.4547 2.00000 10 -10.0240 2.00000 11 -9.3182 2.00000 12 -9.2271 2.00000 13 -8.9600 2.00000 14 -8.7987 2.00000 15 -8.3777 2.00000 16 -8.1680 2.00000 17 -7.9931 2.00000 18 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0.782E-13 -.295E+02 0.231E+02 0.111E+02 0.371E-03 -.303E-03 0.191E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69801 2.25893 4.83062 -0.152723 0.096897 0.115153 5.42012 4.74047 3.95017 -0.256274 -0.444858 0.431168 3.32406 3.73030 6.62160 -0.020015 0.449964 -0.052274 3.38366 6.30390 5.69925 0.129796 -1.795428 0.867172 3.32207 2.34557 5.74454 0.041982 -0.255248 -0.320520 5.97131 3.19605 4.38470 -0.156940 0.505586 0.012479 2.82003 5.29406 6.91109 0.251753 -0.965164 -0.257361 5.07167 6.36948 4.19277 -0.287212 0.298261 -0.165330 3.30756 1.12866 6.63036 0.003715 0.368743 -0.054413 2.15444 2.32623 4.80288 0.081906 0.035095 0.146178 6.65280 2.41783 3.27475 -0.318751 0.617273 0.105800 6.94237 3.28614 5.53700 -0.230196 0.221983 -0.219166 1.35373 5.17691 7.03605 -0.304567 0.410374 -0.242852 3.39696 5.56854 8.23192 0.234206 0.427184 0.199723 3.63165 7.76882 4.18324 1.136758 -0.751017 -0.413405 5.44742 6.85717 2.84024 -0.007307 0.098461 -0.038403 5.90441 6.78895 5.32732 0.159421 0.350518 0.067875 3.29860 7.16717 5.11208 -0.305551 0.331375 -0.181825 ----------------------------------------------------------------------------------- total drift: 0.004200 -0.019248 -0.018862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.1942176418 eV energy without entropy= -88.2059211156 energy(sigma->0) = -88.19811880 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.966 0.005 4.209 2 1.234 2.937 0.004 4.174 3 1.234 2.970 0.004 4.208 4 1.250 2.932 0.006 4.188 5 0.670 0.946 0.301 1.916 6 0.666 0.918 0.280 1.864 7 0.673 0.941 0.281 1.896 8 0.680 0.839 0.195 1.714 9 0.150 0.001 0.000 0.150 10 0.151 0.001 0.000 0.152 11 0.148 0.001 0.000 0.148 12 0.150 0.001 0.000 0.150 13 0.153 0.001 0.000 0.154 14 0.154 0.001 0.000 0.155 15 0.135 0.000 0.000 0.136 16 0.150 0.001 0.000 0.151 17 0.152 0.001 0.000 0.153 18 0.126 0.006 0.000 0.132 -------------------------------------------------- tot 9.11 15.46 1.08 25.65 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 163.064 User time (sec): 162.104 System time (sec): 0.960 Elapsed time (sec): 163.319 Maximum memory used (kb): 892988. Average memory used (kb): N/A Minor page faults: 176856 Major page faults: 0 Voluntary context switches: 5331