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 "¶