Skip to content

gen_qeinput_adv

esta.qeBag.gen_qeinput_adv

generate qe input file using poscar and other input parameters

Returns:

  • qe input file –
  • .. note:: –
    1. Right now only for PBE functional .. can be used for other functionals
    2. NEEDED pseudo-potential directory; default is in ~ with location = '/home/sonu/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'
  • author ( (sk, physics @ 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(posfile=None, location=None, 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_parameters_pseudo(loc, ps_info, atmsymbol, lcopy_pseudo=False)

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 → changed to functional_name 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_input_parameters(cal_type=None)

read input parameters provided by the user for different calculation types, such as scf, relax or vc-relax

get_qe_input(posfile, ps_info, lprint_cell='angstrom', lcopy_pseudo=False, lremove_pseudo=False, control=False, system=False, electrons=False, ions=False, cal_type=None, lspin=None)

generate qe input file using poscar and other input parameters

get_qe_input2(posfile, ps_info, qe_parameters, lprint_cell='angstrom', lcopy_pseudo=False, lremove_pseudo=False, control=False, system=False, electrons=False, ions=False, cal_type=None, lspin=None)

generate qe input file using poscar and other input parameters with dictionary input

wrapCmntQE(data)

wrap data with "" and , if its is string with , only, if it is scalar value