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[求助]
VASP2BOLTZTRAP求助
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应用 vasp2boltztrap出现错误 /usr/local/lib/python2.7/dist-packages/ase/lattice/spacegroup.py:5: UserWarning: Moved to ase.spacegroup warnings.warn('Moved to ase.spacegroup') Number of electrons not found. Please set the number manually in hte.intrans. get_vasp_bandstructure(): could not find OUTCAR file <./OUTCAR> Traceback (most recent call last): File "si.py", line 39, in <module> vasp2boltz.write_bandstructure_boltztrap(bs) File "/home/weiyidan/computing/电导率/vasp2boltz.py", line 100, in write_bandstructure_boltztrap if bandstructure['nspin']!=1: TypeError: 'NoneType' object has no attribute '__getitem__' poscar如下 NONDEFECT 1.00000000000000 7.6802000999000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.8613996505999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6802000999000004 Si 32 Direct 0.0000000000000000 0.1250000000000000 0.5000000000000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.7500000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.1250000000000000 0.0000000000000000 0.2500000000000000 0.3750000000000000 0.7500000000000000 0.5000000000000000 0.1250000000000000 0.0000000000000000 0.2500000000000000 0.3750000000000000 0.2500000000000000 0.2500000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.7500000000000000 0.7500000000000000 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.3750000000000000 0.7500000000000000 0.5000000000000000 0.1250000000000000 0.5000000000000000 0.7500000000000000 0.3750000000000000 0.2500000000000000 0.0000000000000000 0.6250000000000000 0.5000000000000000 0.7500000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.7500000000000000 0.7500000000000000 0.0000000000000000 0.7500000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.6250000000000000 0.0000000000000000 0.2500000000000000 0.8750000000000000 0.7500000000000000 0.5000000000000000 0.6250000000000000 0.0000000000000000 0.2500000000000000 0.8750000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.7500000000000000 0.2500000000000000 0.5000000000000000 0.7500000000000000 0.7500000000000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.7500000000000000 0.8750000000000000 0.7500000000000000 0.5000000000000000 0.6250000000000000 0.5000000000000000 0.7500000000000000 0.8750000000000000 0.2500000000000000 |
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我的 py # Example of how to use vasp2boltz.py # Create a .py file with a content similar to the following # It is necessary to have ASE installed: # https://wiki.fysik.dtu.dk/ase/ from ase import io from ase.lattice.spacegroup import Spacegroup import vasp2boltz ao = io.read('POSCAR') # If you do not have spglib installed, you need to add the spacegroup no. # e.g. sg = Spacegroup(216) for the 'F -4 3 m' space group # If you use the conventional cell rather than the primitive unit cell in your # POSCAR file for e.g. I or F spacegroups, you need to add this information. # Example 1: sg = Spacegroup(10) ao.info = {'spacegroup': sg} # Example 2. Here the unit cell in the POSCAR file is cubic (conventional): #sg = Spacegroup(10) #ao.info = {'spacegroup': sg, 'unit_cell': 'conventional'} # Read number of electrons from OUTCAR. foundnelect = False try: for line in open('OUTCAR', 'r'): if 'NELECT' in line: nelect = float(line.split()[2]) foundnelect = True except: pass if not foundnelect: print 'Number of electrons not found. Please set the number manually in hte.intrans.' nelect = 1.0 # The remaining part takes care of writing the files required by BoltzTraP. bs = vasp2boltz.get_vasp_bandstructure() vasp2boltz.write_bandstructure_boltztrap(bs) vasp2boltz.write_structure_boltztrap(ao) vasp2boltz.write_intrans_boltztrap(n_electrons = nelect) |
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