vasp2boltz (BoltzTraP)

Описание: 1. cif2cell -p vasp --setup-all --vasp-format=5 --vasp-encutfac=1.0 --vasp-pseudo-libdr='/home/wien2k4/vasp/potpaw_PBE' --vasp-pseudo-priority="_d,_pv,_sv,_h,_s" --vasp-print-species --vasp-cartesian-lattice-vectors --print-symmetry-operations -f case.cif

2. mv KPOINTS KPOINTS_

3. gedit INCAR
-----------
NBANDS = 60

SYSTEM = ZrCoSb
Common
ALGO = Fast
EDIFF = 1.0E-5
#EDIFF = 0.0001
EDIFFG = -0.01
LREAL = Auto
LWAVE = .TRUE.
#LCHARG = .TRUE
#LVTOT = .TRUE
#MAGMON = 0 0 1
#NELM = 200
#NPAR= 1
PREC = Accurate
#ISTART = 0

cut off energy, eV unit
#ENCUT = 500

#spin 2, nonspin 1
#ISPIN = 2

#XC potential
GGA = PE

#SCF
ISMEAR = -5
SIGMA = 0.2
NSW = 100
IBRION = 2
ICHARG = 1
LORBIT = 11

#SCF OPTIMIZATION
#ISIF = 3

#SCF energy range Ry
#EINT -3 30

#DOS
#ISMEAR = -5
#NSW = 0
#IBRION = -1
#ICHARG = 11
#LORBIT = 11

#DOS range eV
#EMIN = -10.0
#EMAX = 50.0
#NEDOS = 1854

#EMIN = -10.0
#EMAX = 17.0
#NEDOS = 2001

#band
#ICHARG=11 #charge read file
#ISMEAR = 0; SIGMA = 0.1;
#LORBIT=11

HSE
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.

##VASP2WANNIER
#LWANNIER90=.TRUE.
-----------

4. export OMP_NUM_THREADS=1

5. mpirun -np 6 /home/wien2k4/vasp/vasp.5.3/vasp

6. gedit INCAR
----------
NBANDS = 60

SYSTEM = ZrCoSb
Common
ALGO = Fast
EDIFF = 1.0E-5
#EDIFF = 0.0001
EDIFFG = -0.01
LREAL = Auto
LWAVE = .TRUE.
#LCHARG = .TRUE
#LVTOT = .TRUE
#MAGMON = 0 0 1
#NELM = 200
#NPAR= 1
PREC = Accurate
#ISTART = 0

cut off energy, eV unit
#ENCUT = 500

#spin 2, nonspin 1
#ISPIN = 2

#XC potential
GGA = PE

#SCF
#ISMEAR = -5
#SIGMA = 0.2
#NSW = 100
#IBRION = 2
#ICHARG = 1
#LORBIT = 11

#SCF OPTIMIZATION
#ISIF = 3

#SCF energy range Ry
#EINT -3 30

#DOS
ISMEAR = -5
NSW = 0
IBRION = -1
ICHARG = 11
LORBIT = 11

#DOS range eV
#EMIN = -10.0
#EMAX = 50.0
#NEDOS = 1854

EMIN = -10.0
EMAX = 17.0
NEDOS = 2001

#band
#ICHARG=11 #charge read file
#ISMEAR = 0; SIGMA = 0.1;
#LORBIT=11

HSE
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.

##VASP2WANNIER
#LWANNIER90=.TRUE.
----------

7. mv KPOINTS_ KPOINTS

8. gedit KPOINTS
----------
Generated by cif2cell 1.2.10. k-space resolution ~0.2/A
0
M
9 9 9
0 0 0
----------

9. export OMP_NUM_THREADS=1

10. mpirun -np 6 /home/wien2k4/vasp/vasp.5.3/vasp

11. cp ~/boltztrap-1.2.5/util/vasp2boltz.py ./

11. gedit vasp.py
----------
from ase import io
from ase.lattice.spacegroup import Spacegroup
import vasp2boltz

ao = io.read('POSCAR')

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)
----------

12. python vasp.py

13. mv energies.boltztrap ZrCoSb_boltz.energy
14. mv hte.intrans ZrCoSb_boltz.intrans
15. mv hte.struct ZrCoSb_boltz.struct
16. ~/boltztrap-1.2.5/src/x_trans BoltzTraP
17. grep ' 300.00' case.trace (larger than symbol) 300K.out

ZrCoSb structure
216, F-43m
a=6.06800 Ang
Sb 0.0 0.0 0.0
Zr 1/2 1/2 1/2
Co 1/4 1/4 1/4