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weiyidan

新虫 (小有名气)

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虫号: 3672253
注册: 2015-01-31
专业: 半导体材料

[求助] VASP2BOLTZTRAP求助

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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求助boltztrap里的vasp2boltz.py怎么使用？已经有12人回复

1楼 2016-12-14 18:22:57

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weiyidan

新虫 (小有名气)

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专业: 半导体材料

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)