import os from ase import Atoms from ase.calculators.exciting import Exciting # test structure, not real a = Atoms('N3O', [(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)], pbc=True) calculator = Exciting( dir='excitingtestfiles', speciespath=os.environ['EXCITINGROOT']+'/species', paramdict={'title': {'text()': 'N3O'}, 'groundstate': {'ngridk': '1 2 3', 'tforce': 'true'}, 'relax': {}, 'properties': {'dos': {}, 'bandstructure': {'plot1d': {'path': {'steps': '100', 'point': [{'coord': '0.75000 0.50000 0.25000', 'label': 'W'}, {'coord': '0.50000 0.50000 0.50000', 'label': 'L'}, {'coord': '0.00000 0.00000 0.00000', 'label': 'G'}, {'coord': '0.50000 0.50000 0.00000', 'label': 'X'}, {'coord': '0.75000 0.50000 0.25000', 'label': 'W'}, {'coord': '0.75000 0.37500 0.37500', 'label': 'K'}] }}}}}) calculator.write(a)
print "b pos:",b.get_positions() calculator1 = Exciting(dir='excitingtestfiles1', kpts=(4, 4, 3), maxscl=3, title="N3O" #bin='/fshome/chm/git/exciting/bin/excitingser' ) calculator3 = Exciting(dir='excitingtestfiles3', paramdict={ "title":{"text()":"N3O"}, "groundstate":{"ngridk":"1 2 3","tforce":"true"}, "structureoptimization":{}, "properties":{"dos":{}, "bandstructure":{"plot1d":{ "path":{ "steps":"100", "point":[{"coord":"0.75000 0.50000 0.25000", "label":"W"}, {"coord":"0.50000 0.50000 0.50000","label":"L" }, {"coord":"0.00000 0.00000 0.00000", "label":"GAMMA"}, {"coord":"0.50000 0.50000 0.00000", "label":"X" }, {"coord":"0.75000 0.50000 0.25000", "label":"W" }, {"coord":"0.75000 0.37500 0.37500", "label":"K" } ]} } } } } ) calculator1.write(a) calculator3.write(b)
import os from ase import Atoms from ase.calculators.exciting import Exciting # test structure, not real a = Atoms('N3O', [(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)], pbc=True) calculator = Exciting( dir='excitingtestfiles', speciespath=os.environ['EXCITINGROOT']+'/species', paramdict={'title':{'text()':'N3O'}, 'groundstate':{'ngridk':'1 2 3','tforce':'true'}, 'relax':{}, 'properties':{'dos':{}, 'bandstructure': {'plot1d':{'path':{'steps':'100', 'point': [{'coord':'0.75000 0.50000 0.25000', 'label':'W'}, {'coord':'0.50000 0.50000 0.50000', 'label':'L'}, {'coord':'0.00000 0.00000 0.00000', 'label':'G'}, {'coord':'0.50000 0.50000 0.00000', 'label':'X'}, {'coord':'0.75000 0.50000 0.25000', 'label':'W'}, {'coord':'0.75000 0.37500 0.37500', 'label':'K'}] }}}}}) calculator.write(a)