#! /usr/bin/env python3

from nexus import settings,job,run_project
from nexus import generate_physical_system
from nexus import generate_pwscf

settings(
    pseudo_dir = '../pseudopotentials',
    results    = '',
    sleep      = 3,
    machine    = 'ws16',
    )

system = generate_physical_system(
    units    = 'A',
    axes     = '''1.785   1.785   0.000
                  0.000   1.785   1.785
                  1.785   0.000   1.785''',
    elem_pos = '''
               C  0.0000  0.0000  0.0000
               C  0.8925  0.8925  0.8925
               ''',
    C        = 4,
    )

scf = generate_pwscf(
    identifier   = 'scf',
    path         = 'diamond/scf',
    job          = job(cores=16,app='pw.x'),
    input_type   = 'generic',
    calculation  = 'scf',
    input_dft    = 'lda', 
    ecutwfc      = 200,   
    conv_thr     = 1e-8, 
    system       = system,
    pseudos      = ['C.BFD.upf'],
    kgrid        = (4,4,4),
    kshift       = (0,0,0),
    )

run_project()
