CASTEP calculation from Materials Studio output verbosity normal (1) continuing from Jakub21_NMR.check write checkpoint data to Jakub21_NMR.check type of calculation Magnetic Resonance stress calculation off density difference calculation off electron localisation func (ELF) calculation off Hirshfeld analysis off timing information on memory usage estimate on write final potential to formatted file off write final density to formatted file off write BibTeX reference list on write OTFG pseudopotential files on checkpoint writing both castep_bin and check files wavefunctions paging none random number generator seed 12226588 data distribution optimal for this architecture optimization strategy balance speed and memory using functional Perdew Burke Ernzerhof relativistic treatment ZORA DFT+D: Semi-empirical dispersion correction off pseudopotential representation reciprocal space <beta|phi> representation reciprocal space spin-orbit coupling off plane wave basis set cut-off 571.4000 size of standard grid 1.7500 size of fine grid 2.1000 size of fine gmax 25.7175 largest prime factor in FFT 5 finite basis set correction none number of electrons 1856. net charge of system 0.000 number of bands 1114 Method Treating system as metallic with density mixing treatment of electrons, and number of SD steps 1 and number of CG steps 4 total energy / atom convergence tol. 0.1000E-05 eigen-energy convergence tolerance 0.4847E-06 max force / atom convergence tol. ignored convergence tolerance window 3 max. number of SCF cycles 100 number of fixed-spin iterations 10 smearing scheme Gaussian smearing width 0.1000 Fermi energy convergence tolerance 0.2721E-13 periodic dipole correction NONE density-mixing scheme Pulay max. length of mixing history 20 charge density mixing amplitude 0.5000 cut-off energy for mixing 571.4 charge density mixing g-vector 1.500 Magnetic Resonance Property Chemical Shielding + EFG Position Operator Method crystal max. number of MagRes CG steps 250 convergence tolerance window 2 energy convergence tolerance 0.1000E-11 band convergence tolerance 0.1000E-08 16.7931 19.963099999999997 17.408399999999997 90.0 109.84 90.0 7353.712800000005 15.796031250713144 0.000000000000000 -5.700316161099639 0.000000000000000 19.963099999999997 0.000000000000000 0.000000000000000 0.000000000000000 17.408399999999997 0.2500000000000000 0.0000000000000000 0.2500000000000000 0.500000000000000 0.2500000000000000 0.0000000000000000 -0.2500000000000000 0.500000000000000 49.24 492374.58 14.27 492438.09 4421188