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 05:04:21 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 0.476 0.224 0.486- 6 1.64 5 1.65 2 0.570 0.475 0.454- 6 1.62 8 1.63 3 0.306 0.355 0.656- 7 1.64 5 1.64 4 0.329 0.576 0.507- 7 1.66 8 1.70 5 0.332 0.220 0.566- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.607 0.317 0.455- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.286 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.70 9 0.338 0.106 0.661- 5 1.48 10 0.223 0.205 0.464- 5 1.49 11 0.660 0.283 0.321- 6 1.48 12 0.709 0.295 0.561- 6 1.48 13 0.145 0.545 0.694- 7 1.49 14 0.377 0.582 0.755- 7 1.49 15 0.392 0.816 0.522- 18 0.77 16 0.469 0.659 0.306- 8 1.49 17 0.581 0.705 0.514- 8 1.50 18 0.324 0.783 0.507- 15 0.77 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) 0.476203980 0.224285470 0.486256930 0.570479550 0.474682130 0.453585230 0.305579400 0.354500750 0.656274190 0.329310390 0.576169690 0.507258830 0.331725560 0.219669950 0.565894200 0.607450480 0.316683470 0.454759760 0.286000800 0.517156280 0.656635900 0.484073650 0.612366790 0.446260900 0.338051280 0.105987900 0.660747400 0.223413150 0.204605920 0.464208070 0.660381990 0.282631570 0.320889330 0.708956050 0.294571360 0.560552760 0.145055100 0.544894640 0.694489110 0.376617700 0.581668530 0.755185390 0.392024280 0.816196450 0.521584160 0.469446670 0.658504750 0.305521150 0.580884950 0.705001770 0.513838780 0.324430960 0.782940410 0.507115970 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) 0.47620398 0.22428547 0.48625693 0.57047955 0.47468213 0.45358523 0.30557940 0.35450075 0.65627419 0.32931039 0.57616969 0.50725883 0.33172556 0.21966995 0.56589420 0.60745048 0.31668347 0.45475976 0.28600080 0.51715628 0.65663590 0.48407365 0.61236679 0.44626090 0.33805128 0.10598790 0.66074740 0.22341315 0.20460592 0.46420807 0.66038199 0.28263157 0.32088933 0.70895605 0.29457136 0.56055276 0.14505510 0.54489464 0.69448911 0.37661770 0.58166853 0.75518539 0.39202428 0.81619645 0.52158416 0.46944667 0.65850475 0.30552115 0.58088495 0.70500177 0.51383878 0.32443096 0.78294041 0.50711597 position of ions in cartesian coordinates (Angst): 4.76203980 2.24285470 4.86256930 5.70479550 4.74682130 4.53585230 3.05579400 3.54500750 6.56274190 3.29310390 5.76169690 5.07258830 3.31725560 2.19669950 5.65894200 6.07450480 3.16683470 4.54759760 2.86000800 5.17156280 6.56635900 4.84073650 6.12366790 4.46260900 3.38051280 1.05987900 6.60747400 2.23413150 2.04605920 4.64208070 6.60381990 2.82631570 3.20889330 7.08956050 2.94571360 5.60552760 1.45055100 5.44894640 6.94489110 3.76617700 5.81668530 7.55185390 3.92024280 8.16196450 5.21584160 4.69446670 6.58504750 3.05521150 5.80884950 7.05001770 5.13838780 3.24430960 7.82940410 5.07115970 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4061 (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 : 640 total energy-change (2. order) : 0.3712774E+03 (-0.1434987E+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 = 1143.58775822 -Hartree energ DENC = -2934.36698893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45182438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01440996 eigenvalues EBANDS = -271.10561421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.27738749 eV energy without entropy = 371.29179745 energy(sigma->0) = 371.28219081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3673988E+03 (-0.3554015E+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 = 1143.58775822 -Hartree energ DENC = -2934.36698893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45182438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00466518 eigenvalues EBANDS = -638.52346942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.87860742 eV energy without entropy = 3.87394224 energy(sigma->0) = 3.87705236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9991709E+02 (-0.9957426E+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 = 1143.58775822 -Hartree energ DENC = -2934.36698893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45182438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01534250 eigenvalues EBANDS = -738.45124058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03848641 eV energy without entropy = -96.05382892 energy(sigma->0) = -96.04360058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4478173E+01 (-0.4466436E+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 = 1143.58775822 -Hartree energ DENC = -2934.36698893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45182438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02165962 eigenvalues EBANDS = -742.93573110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.51665983 eV energy without entropy = -100.53831945 energy(sigma->0) = -100.52387970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8828204E-01 (-0.8824074E-01) number of electron 49.9999812 magnetization augmentation part 2.6929349 magnetization Broyden mixing: rms(total) = 0.22613E+01 rms(broyden)= 0.22604E+01 rms(prec ) = 0.27614E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -2934.36698893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45182438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02132212 eigenvalues EBANDS = -743.02367564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.60494187 eV energy without entropy = -100.62626399 energy(sigma->0) = -100.61204924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8554645E+01 (-0.3055230E+01) number of electron 49.9999839 magnetization augmentation part 2.1267475 magnetization Broyden mixing: rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01 rms(prec ) = 0.13143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1930 1.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3035.78133545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.18003315 PAW double counting = 3147.77534438 -3086.14955556 entropy T*S EENTRO = 0.01765743 eigenvalues EBANDS = -638.31535057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.05029721 eV energy without entropy = -92.06795464 energy(sigma->0) = -92.05618302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8358756E+00 (-0.1720335E+00) number of electron 49.9999841 magnetization augmentation part 2.0380462 magnetization Broyden mixing: rms(total) = 0.48072E+00 rms(broyden)= 0.48065E+00 rms(prec ) = 0.58552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1205 1.4289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3062.55035160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.31366867 PAW double counting = 4851.48417841 -4789.98211137 entropy T*S EENTRO = 0.01498151 eigenvalues EBANDS = -612.71769663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21442159 eV energy without entropy = -91.22940310 energy(sigma->0) = -91.21941543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3778669E+00 (-0.5541756E-01) number of electron 49.9999840 magnetization augmentation part 2.0598141 magnetization Broyden mixing: rms(total) = 0.16461E+00 rms(broyden)= 0.16459E+00 rms(prec ) = 0.22532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.1856 1.1102 1.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3078.16929016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.56972359 PAW double counting = 5600.64214556 -5539.14385752 entropy T*S EENTRO = 0.01327778 eigenvalues EBANDS = -597.97146338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83655472 eV energy without entropy = -90.84983250 energy(sigma->0) = -90.84098065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8752107E-01 (-0.1267460E-01) number of electron 49.9999841 magnetization augmentation part 2.0608853 magnetization Broyden mixing: rms(total) = 0.42168E-01 rms(broyden)= 0.42144E-01 rms(prec ) = 0.86717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 2.3864 1.0918 1.0918 1.5591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3094.40593585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57433677 PAW double counting = 5898.72894596 -5837.28745540 entropy T*S EENTRO = 0.01287754 eigenvalues EBANDS = -582.59471208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74903365 eV energy without entropy = -90.76191118 energy(sigma->0) = -90.75332616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1007131E-01 (-0.3650582E-02) number of electron 49.9999841 magnetization augmentation part 2.0522434 magnetization Broyden mixing: rms(total) = 0.28371E-01 rms(broyden)= 0.28361E-01 rms(prec ) = 0.53990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 2.5038 2.5038 0.9483 1.1465 1.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3103.49922018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92986324 PAW double counting = 5916.43148093 -5855.00130901 entropy T*S EENTRO = 0.01290803 eigenvalues EBANDS = -573.83559476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73896234 eV energy without entropy = -90.75187036 energy(sigma->0) = -90.74326501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.4033375E-02 (-0.9038853E-03) number of electron 49.9999841 magnetization augmentation part 2.0576626 magnetization Broyden mixing: rms(total) = 0.13975E-01 rms(broyden)= 0.13969E-01 rms(prec ) = 0.29983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6092 2.7036 1.9816 1.6864 0.9662 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3106.19403716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89701474 PAW double counting = 5837.66238426 -5776.19087133 entropy T*S EENTRO = 0.01291335 eigenvalues EBANDS = -571.15330898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74299571 eV energy without entropy = -90.75590907 energy(sigma->0) = -90.74730016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2924094E-02 (-0.2137888E-03) number of electron 49.9999841 magnetization augmentation part 2.0564476 magnetization Broyden mixing: rms(total) = 0.82428E-02 rms(broyden)= 0.82418E-02 rms(prec ) = 0.18852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7532 3.5037 2.5117 2.0483 1.1265 1.1265 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3108.86466013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98991425 PAW double counting = 5858.53246663 -5797.06079068 entropy T*S EENTRO = 0.01283085 eigenvalues EBANDS = -568.57859014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74591980 eV energy without entropy = -90.75875065 energy(sigma->0) = -90.75019675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3847693E-02 (-0.1372510E-03) number of electron 49.9999841 magnetization augmentation part 2.0569386 magnetization Broyden mixing: rms(total) = 0.63089E-02 rms(broyden)= 0.63076E-02 rms(prec ) = 0.11036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7428 3.6034 2.3606 2.3606 0.9384 1.1342 1.1342 1.2057 1.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3110.50275884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99085418 PAW double counting = 5847.34014001 -5785.86002908 entropy T*S EENTRO = 0.01281772 eigenvalues EBANDS = -566.95370089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74976750 eV energy without entropy = -90.76258522 energy(sigma->0) = -90.75404007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3561689E-02 (-0.1192007E-03) number of electron 49.9999841 magnetization augmentation part 2.0554874 magnetization Broyden mixing: rms(total) = 0.42798E-02 rms(broyden)= 0.42757E-02 rms(prec ) = 0.70962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8559 5.2196 2.6561 2.2681 1.4170 1.1118 1.1118 0.8821 1.0183 1.0183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.33192145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00838544 PAW double counting = 5856.71547422 -5795.24032687 entropy T*S EENTRO = 0.01291176 eigenvalues EBANDS = -566.14076171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75332919 eV energy without entropy = -90.76624095 energy(sigma->0) = -90.75763311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1547376E-02 (-0.2490376E-04) number of electron 49.9999841 magnetization augmentation part 2.0552501 magnetization Broyden mixing: rms(total) = 0.40884E-02 rms(broyden)= 0.40880E-02 rms(prec ) = 0.58081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8801 5.8593 2.7300 2.3219 1.7987 1.1077 1.1077 0.9369 0.9369 1.0011 1.0011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.54275265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00709563 PAW double counting = 5857.78104736 -5796.30597390 entropy T*S EENTRO = 0.01289658 eigenvalues EBANDS = -565.93009899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75487656 eV energy without entropy = -90.76777314 energy(sigma->0) = -90.75917542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1367333E-02 (-0.3659364E-04) number of electron 49.9999841 magnetization augmentation part 2.0557168 magnetization Broyden mixing: rms(total) = 0.17890E-02 rms(broyden)= 0.17863E-02 rms(prec ) = 0.28039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9995 6.8069 3.1958 2.6041 1.9728 1.1508 1.1508 1.2280 0.9660 0.8954 1.0118 1.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.53081096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00148498 PAW double counting = 5856.40327541 -5794.92756315 entropy T*S EENTRO = 0.01286732 eigenvalues EBANDS = -565.93840692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75624390 eV energy without entropy = -90.76911121 energy(sigma->0) = -90.76053300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.7885708E-03 (-0.1211560E-04) number of electron 49.9999841 magnetization augmentation part 2.0562087 magnetization Broyden mixing: rms(total) = 0.13955E-02 rms(broyden)= 0.13947E-02 rms(prec ) = 0.18319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9727 7.0517 3.4214 2.5592 2.0914 1.4153 1.1336 1.1336 0.9280 0.9923 0.9923 0.9766 0.9766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.44091437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99500975 PAW double counting = 5854.96181560 -5793.48519256 entropy T*S EENTRO = 0.01288136 eigenvalues EBANDS = -566.02354167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75703247 eV energy without entropy = -90.76991383 energy(sigma->0) = -90.76132626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2158688E-03 (-0.2016384E-05) number of electron 49.9999841 magnetization augmentation part 2.0561992 magnetization Broyden mixing: rms(total) = 0.82594E-03 rms(broyden)= 0.82585E-03 rms(prec ) = 0.10809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0540 7.4701 4.0125 2.5575 2.5575 1.7699 1.0204 1.0204 1.1521 1.1521 1.0487 1.0487 0.9462 0.9462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.41614387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99355800 PAW double counting = 5854.50198651 -5793.02527233 entropy T*S EENTRO = 0.01288354 eigenvalues EBANDS = -566.04716961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75724834 eV energy without entropy = -90.77013188 energy(sigma->0) = -90.76154285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) :-0.1558933E-03 (-0.2649706E-05) number of electron 49.9999841 magnetization augmentation part 2.0560075 magnetization Broyden mixing: rms(total) = 0.29527E-03 rms(broyden)= 0.29478E-03 rms(prec ) = 0.42044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9924 7.5573 4.1841 2.5846 2.4610 1.8154 1.0629 1.0629 1.1081 1.1081 1.0487 0.8772 0.9664 1.0283 1.0283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.40296782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99351055 PAW double counting = 5854.91271565 -5793.43612911 entropy T*S EENTRO = 0.01288650 eigenvalues EBANDS = -566.06032942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75740423 eV energy without entropy = -90.77029073 energy(sigma->0) = -90.76169973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1632865E-04 (-0.1697399E-06) number of electron 49.9999841 magnetization augmentation part 2.0559900 magnetization Broyden mixing: rms(total) = 0.15705E-03 rms(broyden)= 0.15700E-03 rms(prec ) = 0.25080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0795 7.7760 4.6595 2.7113 2.7113 2.1939 1.8218 1.0172 1.0172 1.1787 1.1787 1.0903 1.0903 0.9146 0.9160 0.9160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.40779591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99384574 PAW double counting = 5855.08370715 -5793.60713405 entropy T*S EENTRO = 0.01288490 eigenvalues EBANDS = -566.05583781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75742056 eV energy without entropy = -90.77030546 energy(sigma->0) = -90.76171552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 389 total energy-change (2. order) :-0.3427423E-04 (-0.6201781E-06) number of electron 49.9999841 magnetization augmentation part 2.0559889 magnetization Broyden mixing: rms(total) = 0.26814E-03 rms(broyden)= 0.26799E-03 rms(prec ) = 0.34825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0099 7.8428 4.8631 2.8499 2.5569 2.0426 1.8371 1.0587 1.0587 1.1364 1.1364 0.9823 0.9823 0.9384 0.9384 0.9673 0.9673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.41373080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99417193 PAW double counting = 5855.04343886 -5793.56690980 entropy T*S EENTRO = 0.01288384 eigenvalues EBANDS = -566.05021828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75745483 eV energy without entropy = -90.77033867 energy(sigma->0) = -90.76174945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4404669E-06 (-0.8654835E-07) number of electron 49.9999841 magnetization augmentation part 2.0559889 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.58775822 -Hartree energ DENC = -3111.41715700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99433615 PAW double counting = 5855.17650386 -5793.70002262 entropy T*S EENTRO = 0.01288532 eigenvalues EBANDS = -566.04691040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75745527 eV energy without entropy = -90.77034059 energy(sigma->0) = -90.76175038 -------------------------------------------------------------------------------------------------------- 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 -79.6572 2 -79.6678 3 -79.7450 4 -79.6300 5 -93.1476 6 -92.9995 7 -93.1962 8 -93.2734 9 -39.6380 10 -39.6609 11 -39.5798 12 -39.5520 13 -39.8562 14 -39.7093 15 -40.6293 16 -39.7315 17 -39.6543 18 -40.7568 E-fermi : -5.6420 XC(G=0): -2.5615 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3128 2.00000 2 -23.8129 2.00000 3 -23.7072 2.00000 4 -23.1901 2.00000 5 -14.2530 2.00000 6 -13.2381 2.00000 7 -12.8321 2.00000 8 -11.0856 2.00000 9 -10.7002 2.00000 10 -9.7314 2.00000 11 -9.5943 2.00000 12 -9.2867 2.00000 13 -9.2048 2.00000 14 -8.8697 2.00000 15 -8.6572 2.00000 16 -8.4023 2.00000 17 -8.1757 2.00000 18 -7.5768 2.00000 19 -7.4647 2.00000 20 -7.1835 2.00000 21 -7.0303 2.00000 22 -6.5279 2.00000 23 -6.2413 2.00019 24 -6.1258 2.00330 25 -5.8037 1.98431 26 0.1580 0.00000 27 0.2272 0.00000 28 0.4142 0.00000 29 0.6311 0.00000 30 0.8845 0.00000 31 1.3377 0.00000 32 1.3874 0.00000 33 1.4791 0.00000 34 1.5951 0.00000 35 1.6223 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3132 2.00000 2 -23.8134 2.00000 3 -23.7077 2.00000 4 -23.1907 2.00000 5 -14.2532 2.00000 6 -13.2384 2.00000 7 -12.8325 2.00000 8 -11.0862 2.00000 9 -10.7001 2.00000 10 -9.7298 2.00000 11 -9.5952 2.00000 12 -9.2898 2.00000 13 -9.2055 2.00000 14 -8.8700 2.00000 15 -8.6566 2.00000 16 -8.4028 2.00000 17 -8.1760 2.00000 18 -7.5777 2.00000 19 -7.4658 2.00000 20 -7.1844 2.00000 21 -7.0312 2.00000 22 -6.5293 2.00000 23 -6.2412 2.00019 24 -6.1259 2.00329 25 -5.8075 1.99347 26 0.1969 0.00000 27 0.3482 0.00000 28 0.4090 0.00000 29 0.7199 0.00000 30 0.8114 0.00000 31 1.1025 0.00000 32 1.3881 0.00000 33 1.5009 0.00000 34 1.5846 0.00000 35 1.6894 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-205.12333 -0.06816 0.02513 -0.47383 Local -1904.23232 -3595.52763 -481.38014 149.54486 143.63188 1023.85300 n-local 15.29502 14.17170 15.19244 0.65535 -0.74015 0.05540 augment 7.29051 7.02652 8.04543 -0.04984 0.07218 0.58081 Kinetic 741.98947 735.11279 765.91384 -1.57105 1.05760 17.33287 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.0774627 1.3314343 -3.2774376 -1.6846498 0.3280385 0.8698278 in kB -8.1349957 2.1331939 -5.2510363 -2.6991078 0.5255758 1.3936184 external PRESSURE = -3.7509460 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7574552723 eV energy without entropy= -90.7703405920 energy(sigma->0) = -90.76175038 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.233 2.998 0.004 4.235 3 1.235 2.977 0.005 4.217 4 1.244 2.937 0.006 4.186 5 0.672 0.951 0.303 1.926 6 0.673 0.971 0.322 1.966 7 0.674 0.958 0.300 1.932 8 0.671 0.934 0.291 1.896 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.17 15.71 1.24 26.11 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): 159.210 User time (sec): 158.490 System time (sec): 0.720 Elapsed time (sec): 159.334 Maximum memory used (kb): 882580. Average memory used (kb): N/A Minor page faults: 153202 Major page faults: 0 Voluntary context switches: 2223