the fermi-level of metal in the eph_task

picksas · September 6, 2021, 11:38am

Hello

I am learning using the new eph_task to conculate the phono-linewidth of material.

When I conculate the semiconductor everything was fine.

But when I conculate the metal ,the fermi-level is confusing.

There are more than one fermi-level in the output file.

In the *.abo file .

I find the fisrt Fermi level is set by me .

But later when the program ready to do the eph_task or maybe should called the interpolation. There comes to a new fermi level that is quit different to which I set.

I want to know which one is the real fermi-level the eph_task used.

the input file and output are in the attachment

Best wish

zhu zhenyu

Postgraduate student of MGI

Shanghai University

joaocarloscabreu · September 7, 2021, 2:26pm

Hello Zhu Zhenyu,

I cannot see the input and output files, can you re-attach please?

Regards,
Joao Abreu

picksas · September 8, 2021, 1:47am

sorry, i forgot that, but I got a problem to uploed the attachment beacuse I am a new user. So i put my full input file here.

optdriver 7
eph_task 1
occopt 3

ngkpt 20 20 20
nshiftk 1
shiftk 0.0 0.0 0.0

eph_ngqpt_fine 20 20 20
ddb_ngqpt 4 4 4

! ph_ngqpt 25 25 25

eph_intmeth 1

ph_nqpath 3

ph_ndivsm 40

ph_qpath 0 0 0
0.5 0.5 0.5
1 1 1
tmesh 300 1 1

eph_fermie 3.07312829 eV
eph_fsewin 0.02

mixprec 1

boxcutmin 1.1
rprim -0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5

ntypat 3

znucl 56 26 51

pp_dirpath “/public1/home/sc60786/zhuzhenyu/BaFe4Sb12/”

pseudos “56ba.2.hgh, 26fe.8.hgh, 51sb.5.hgh”

acell 1.7008634522E+01 1.7008634522E+01 1.7008634522E+01

natom 17
typat 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3
xred
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
1.6226951463E-01 3.3468219511E-01 4.9695170974E-01
6.6531780489E-01 8.2758731952E-01 1.6226951463E-01
1.7241268048E-01 8.3773048537E-01 3.3468219511E-01
6.6531780489E-01 5.0304829026E-01 8.3773048537E-01
8.2758731952E-01 1.6226951463E-01 6.6531780489E-01
3.3468219511E-01 1.7241268048E-01 8.3773048537E-01
5.0304829026E-01 8.3773048537E-01 6.6531780489E-01
4.9695170974E-01 1.6226951463E-01 3.3468219511E-01
3.3468219511E-01 4.9695170974E-01 1.6226951463E-01
1.6226951463E-01 6.6531780489E-01 8.2758731952E-01
8.3773048537E-01 3.3468219511E-01 1.7241268048E-01
8.3773048537E-01 6.6531780489E-01 5.0304829026E-01

nbdbuf 2
ecut 40
nband 60

nstep 300
getwfk_filepath “/public1/home/sc60786/zhuzhenyu/BaFe4Sb12/SCF/scfo_DS2_WFK”
getddb_filepath “/public1/home/sc60786/zhuzhenyu/BaFe4Sb12/PH/ph.ddb.out”
getdvdb_filepath “/public1/home/sc60786/zhuzhenyu/BaFe4Sb12/PH/ph_DVDB”

and the output is too big to show.

picksas · September 8, 2021, 1:55am

and I think my input file for SCF and PH maybe helpful and also put them here.
the input for SCF:

ndtset 2
rprim -0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5

nstep 300

diemac 12.0

ngkpt1 4 4 4
tolvrs1 1.0d-18
prtwf 1
kptopt 1
prtden1 1
kptopt1 1

iscf2 -2
getden2 1
ngkpt2 20 20 20
tolwfr2 1.0d-20
ecut 40
nband 60
nbdbuf 2
acell 1.7008634522E+01 1.7008634522E+01 1.7008634522E+01
nshiftk 1
shiftk 0 0 0

occopt 3
ntypat 3

znucl 56 26 51

pp_dirpath “/public1/home/sc60786/zhuzhenyu/BaFe4Sb12/”

pseudos “56ba.2.hgh, 26fe.8.hgh, 51sb.5.hgh”

natom 17
typat 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3
xred
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
1.6226951463E-01 3.3468219511E-01 4.9695170974E-01
6.6531780489E-01 8.2758731952E-01 1.6226951463E-01
1.7241268048E-01 8.3773048537E-01 3.3468219511E-01
6.6531780489E-01 5.0304829026E-01 8.3773048537E-01
8.2758731952E-01 1.6226951463E-01 6.6531780489E-01
3.3468219511E-01 1.7241268048E-01 8.3773048537E-01
5.0304829026E-01 8.3773048537E-01 6.6531780489E-01
4.9695170974E-01 1.6226951463E-01 3.3468219511E-01
3.3468219511E-01 4.9695170974E-01 1.6226951463E-01
1.6226951463E-01 6.6531780489E-01 8.2758731952E-01
8.3773048537E-01 3.3468219511E-01 1.7241268048E-01
8.3773048537E-01 6.6531780489E-01 5.0304829026E-01

the input for phono:

ndtset 8

acell 1.7008634522E+01 1.7008634522E+01 1.7008634522E+01
nshiftk 1
shiftk 0 0 0

occopt 3

rprim -0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5

ntypat 3

znucl 56 26 51

pp_dirpath “/public1/home/sc60786/zhuzhenyu/BaFe4Sb12/”

pseudos “56ba.2.hgh, 26fe.8.hgh, 51sb.5.hgh”

natom 17
typat 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3
xred
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
1.6226951463E-01 3.3468219511E-01 4.9695170974E-01
6.6531780489E-01 8.2758731952E-01 1.6226951463E-01
1.7241268048E-01 8.3773048537E-01 3.3468219511E-01
6.6531780489E-01 5.0304829026E-01 8.3773048537E-01
8.2758731952E-01 1.6226951463E-01 6.6531780489E-01
3.3468219511E-01 1.7241268048E-01 8.3773048537E-01
5.0304829026E-01 8.3773048537E-01 6.6531780489E-01
4.9695170974E-01 1.6226951463E-01 3.3468219511E-01
3.3468219511E-01 4.9695170974E-01 1.6226951463E-01
1.6226951463E-01 6.6531780489E-01 8.2758731952E-01
8.3773048537E-01 3.3468219511E-01 1.7241268048E-01
8.3773048537E-01 6.6531780489E-01 5.0304829026E-01
ecut 40
nband 60
nbdbuf 2

ngqpt 4 4 4
qptopt 1

ngkpt 4 4 4
nstep 300

#diemac 12.0

getwfk1 0
kptopt1 1
prtden1 1

nqpt1 0
tolvrs1 1.0d-18
rfphon1 0
nqpt 1

iqpt: 1
iqpt+ 1
getwfk 1
kptopt 3
rfphon 1
rfatpol 1 17
rfdir 1 1 1
toldfe 1.0d-8

and DPFT input for gamma point

ndtset 3

acell 1.7008634522E+01 1.7008634522E+01 1.7008634522E+01
nshiftk 1
shiftk 0 0 0

occopt 3

rprim -0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5

ntypat 3

znucl 56 26 51

pp_dirpath “/public1/home/sc60786/zhuzhenyu/BaFe4Sb12/”

pseudos “56ba.2.hgh, 26fe.8.hgh, 51sb.5.hgh”

natom 17
typat 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3
xred
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
1.6226951463E-01 3.3468219511E-01 4.9695170974E-01
6.6531780489E-01 8.2758731952E-01 1.6226951463E-01
1.7241268048E-01 8.3773048537E-01 3.3468219511E-01
6.6531780489E-01 5.0304829026E-01 8.3773048537E-01
8.2758731952E-01 1.6226951463E-01 6.6531780489E-01
3.3468219511E-01 1.7241268048E-01 8.3773048537E-01
5.0304829026E-01 8.3773048537E-01 6.6531780489E-01
4.9695170974E-01 1.6226951463E-01 3.3468219511E-01
3.3468219511E-01 4.9695170974E-01 1.6226951463E-01
1.6226951463E-01 6.6531780489E-01 8.2758731952E-01
8.3773048537E-01 3.3468219511E-01 1.7241268048E-01
8.3773048537E-01 6.6531780489E-01 5.0304829026E-01
ecut 40
nband 60
nbdbuf 2

ngkpt 4 4 4
ngqpt 4 4 4
qptopt 1
nstep 300

diemac 12.0

qpt2 0 0 0
qpt3 0 0 0

getwfk1 0
kptopt1 1
prtden1 1

nqpt1 0
tolvrs1 1.0d-18
rfphon1 0
nqpt 1
iscf2 -3
kptopt2 2
rfphon2 0
rfelfd2 2
tolwfr2 1.0d-22

getddk3 2
kptopt3 2
rfelfd3 3

getwfk 1
kptopt 3
rfphon 1
rfatpol 1 17
rfdir 1 1 1
tolvrs 1.0d-8

picksas · September 8, 2021, 1:57am

I know it too long and sorry for that.
and I am very for the help.
best withes
Zhu Zhenyu