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刺尖花杀唄

铁杆木虫 (小有名气)

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注册: 2013-11-19
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专业: 半导体材料

[求助] VASP+BoltzTrap计算Al的电输运性质问题

楼主准备使用VASP+BoltzTrap计算电输运性质。安装完VASP和BoltzTrap软件，对其分别进行测试，与其他计算结果基本吻合。但是在使用VASP+BoltzTrap计算BoltzTrap软件自带的Al的算例时出现如下问题：

能带计算的输出文件OUTCAR中显示找到48个空间群对称操作：
Analysis of symmetry for initial positions (statically):

Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.

Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
………………

但是使用vasp2boltz接口得到的*.struct文件中只有24个对称操作
HTE output
-0.00000    3.76196    3.76196
   3.76196    0.00000    3.76196
   3.76196    3.76196    0.00000
24
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
………………

另外计算出来的*.trace文件与范例中的文件数值上也有不小的差距

楼主计算得到的*.trace文件：
   Ef[Ry] T [K]          N       DOS(Ef)          S          s/t             R_H       kappa0       c                chi
0.36912 10.0000    -2.24697790  0.32628139E+02 -0.12885237E-06  0.14939965E+23 -0.19524087E-12  0.16893863E+15  0.12745676E-02  0.48711015E-09
0.36912 20.0000    -2.24699182  0.18251836E+02 -0.30089471E-05  0.83803211E+22 -0.24022523E-11  0.22888330E+16  0.17296763E-01  0.27248427E-09
0.36912 30.0000    -2.24703115  0.15608403E+02 -0.60397158E-05  0.72001170E+22 -0.65765920E-11  0.44446828E+16  0.33752076E-01  0.23302008E-09
0.36912 40.0000    -2.24708251  0.14929694E+02 -0.72340624E-05  0.69056541E+22 -0.88161685E-11  0.62086403E+16  0.47400502E-01  0.22288754E-09

例子中的*.trace文件：
#    Ef[Ry] T [K]          N       DOS(Ef)          S          s/t             R_H       kappa0       c                chi
0.34719 10.0000    0.75989571  0.17440658E+02 -0.10022451E-06  0.46884839E+22 -0.18007191E-10  0.70428097E+14  0.98656669E-03  0.26037407E-09
0.34719 20.0000    0.75989392  0.10218062E+02 -0.21150489E-05  0.27237809E+22 -0.32643350E-10  0.95433031E+15  0.13307867E-01  0.15254690E-09
0.34719 30.0000    0.75988959  0.94522816E+01 -0.33322365E-05  0.24883032E+22 -0.38445853E-10  0.18484050E+16  0.25463344E-01  0.14111446E-09
0.34719 40.0000    0.75988517  0.95235789E+01 -0.31538007E-05  0.24923061E+22 -0.39799810E-10  0.25627766E+16  0.34844154E-01  0.14217887E-09

附上计算能带结构的输入文件，及vasp2boltz文件，希望各位大侠不吝赐教，非常感谢！

INCAR：
SYSTEM = Al-fcc
ENCUT = 250
ISTART = 1 ; ICHARG = 11
ISMEAR = -5
IALGO = 48
PREC = Accurate

KPOINTS：
Monkhorst Pack
0
Monkhorst
45 45 45
0 0 0

POSCAR：
Al fcc
1.00000000000000
-0.0000000000000001 2.0194160708056370 2.0194160708056370
   2.0194160708056370 0.0000000000000000 2.0194160708056370
   2.0194160708056370 2.0194160708056370 0.0000000000000000
1
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00

d.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(225)
ao.info = {'spacegroup': sg}

# Example 2. Here the unit cell in the POSCAR file is cubic (conventional):
#sg = Spacegroup(216)
#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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