1#! /usr/bin/env python3 2 3from nexus import settings,job,run_project 4from nexus import generate_physical_system 5from nexus import generate_pwscf 6from nexus import generate_pw2qmcpack 7from nexus import generate_qmcpack 8 9settings( 10 pseudo_dir = '../../pseudopotentials', 11 results = '', 12 sleep = 3, 13 machine = 'ws16', 14 ) 15 16system = generate_physical_system( 17 units = 'A', 18 axes = '''1.785 1.785 0.000 19 0.000 1.785 1.785 20 1.785 0.000 1.785''', 21 elem_pos = ''' 22 C 0.0000 0.0000 0.0000 23 C 0.8925 0.8925 0.8925 24 ''', 25 tiling = [[ 1, -1, 1], 26 [ 1, 1, -1], 27 [-1, 1, 1]], 28 kgrid = (1,1,1), 29 kshift = (0,0,0), 30 C = 4, 31 ) 32 33scf = generate_pwscf( 34 identifier = 'scf', 35 path = 'diamond/scf', 36 job = job(cores=16,app='pw.x'), 37 input_type = 'generic', 38 calculation = 'scf', 39 input_dft = 'lda', 40 ecutwfc = 200, 41 conv_thr = 1e-8, 42 system = system, 43 pseudos = ['C.BFD.upf'], 44 kgrid = (4,4,4), 45 kshift = (0,0,0), 46 ) 47 48nscf = generate_pwscf( 49 identifier = 'nscf', 50 path = 'diamond/nscf', 51 job = job(cores=16,app='pw.x'), 52 input_type = 'generic', 53 calculation = 'nscf', 54 input_dft = 'lda', 55 ecutwfc = 200, 56 conv_thr = 1e-8, 57 system = system, 58 pseudos = ['C.BFD.upf'], 59 nosym = True, 60 dependencies = (scf,'charge_density'), 61 ) 62 63conv = generate_pw2qmcpack( 64 identifier = 'conv', 65 path = 'diamond/nscf', 66 job = job(cores=16,app='pw2qmcpack.x'), 67 write_psir = False, 68 dependencies = (nscf,'orbitals'), 69 ) 70 71opt = generate_qmcpack( 72 identifier = 'opt', 73 path = 'diamond/optJ2', 74 job = job(cores=16,threads=4,app='qmcpack'), 75 input_type = 'basic', 76 system = system, 77 pseudos = ['C.BFD.xml'], 78 J2 = True, 79 qmc = 'opt', 80 cycles = 6, 81 samples = 51200, 82 dependencies = (conv,'orbitals'), 83 ) 84 85qmc = generate_qmcpack( 86 identifier = 'dmc', 87 path = 'diamond/dmc', 88 job = job(cores=16,threads=4,app='qmcpack'), 89 input_type = 'basic', 90 system = system, 91 pseudos = ['C.BFD.xml'], 92 J2 = True, 93 qmc = 'dmc', 94 vmc_samples = 400, 95 eq_dmc = True, 96 timestep = 0.02, 97 ntimesteps = 3, 98 dependencies = [(conv,'orbitals'), 99 (opt,'jastrow')], 100 ) 101 102run_project() 103