pwtools.calculators.Pwscf.infile_templ

Pwscf.infile_templ = "\n&control\n    calculation = 'scf'\n    restart_mode = 'from_scratch',\n    prefix = '{calc_name}'\n    tstress = .true.\n    tprnfor = .true.\n    pseudo_dir = '{pseudo_dir}',\n    outdir = '{outdir}'\n    wf_collect = .false.\n/\n&system\n    ibrav = 0,\n    nat = {natoms},\n    ntyp = {ntyp},\n    ecutwfc = {ecutwfc},\n    ecutrho = {ecutrho},\n    nosym = .false.\n/\n    occupations = 'smearing'\n    smearing = 'mv',\n    degauss = 0.005\n\n&electrons\n    electron_maxstep = {electron_maxstep}\n    diagonalization = '{diagonalization}'\n    mixing_mode = '{mixing_mode}'\n    mixing_beta = {mixing_beta}\n    conv_thr = {conv_thr}\n/\nATOMIC_SPECIES\n{atspec}\nCELL_PARAMETERS angstrom\n{cell}\nATOMIC_POSITIONS crystal\n{atpos}\nK_POINTS automatic\n{kpoints} 0 0 0\n    "