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gen_qeinput2

esta.qeBag.gen_qeinput2

generate qe input file using poscar and other input parameters

Input: string, poscar filename string, pseudo-type info; e.g: ps_info ='.pbe-kjpaw' or .pbe-rrkjus_ for uspp string (optional), cell vectors in angstrom or bohr; default is angstrom set it to bohr for veiwing the qe input file in xcrysden (version:1.5.53) output: qe input file

NOTE: 0. Right now only for PBE functional .. can be used for other functionals

  1. NEEDED pseudo-potential directory; default is in ~ with location = '/home/sonu/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'

  2. also copy the pseudo pots mentioned in the created input file to its location .. done

date: Jan, March 2020 author: sk, sonukumar.physics@gmail.com

min_scalarlist(sequence_list)

return the minimum element from scalar elements of a list

max_scalarlist(sequence_list)

return the max element from scalar elements of a list

get_N1_N2_N3_in_MP_grid(l_metal_insulator=None)

For auto-matic k-grid(taken from vasp manual):

N 1 = max(1, l ∗ | b 1 | + 0.5) N 2 = max(1, l ∗ | b 2 | + 0.5) N 3 = max(1, l ∗ | b 3 | + 0.5). Symmetry is used to map equivalent k-points to each other, which can reduce the total number of k-points significantly. Usefulvalues for the length (l) vary between 10 (large gap insulators) and 100 (d-metals).

NOTE: If length of lv1, lv2, lv3 > 2; then taken N1/N2/N3 = 1, acoordingly

NOTE: need testing of this method/functions????????

get_cutoff_wfc_rho(loc, ps_info, atmsymbol, lcopy_pseudo=True)

find - the min kinetic energy cutoff - the min charge density cutoff by the reading the PP header files

input: string: loc: location of PP files string: ps_info: PP information list: atmsymbols: atomic labels boolen: lcopy_pseudo: whether to copy PP to current dir from PP database

output: scalar: min kinetic enrgy cutoff scalar: min charge density cutoff

delete_pseudo_pot(pseudo_list, lremove_pseudo, location)

remove the *UPF files in the current directory if not required

get_qe_input(posfile, ps_info, lprint_cell='angstrom', lremove_pseudo=False)

generate qe input file using poscar and other input parameters