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 .
Fermi level set by the user at: 3.07 (eV)
Old fermi level: 1.259802E-01, with nelect: 9.400000E+01
New fermi level: 1.129354E-01, with nelect: 9.019173E+01
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -8.5043173 8.5043173 8.5043173 G(1)= 0.0000000 0.0587937 0.0587937
R(2)= 8.5043173 -8.5043173 8.5043173 G(2)= 0.0587937 0.0000000 0.0587937
R(3)= 8.5043173 8.5043173 -8.5043173 G(3)= 0.0587937 0.0587937 0.0000000
Unit cell volume ucvol= 2.4602450E+03 bohr^3
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.
Linear tetrahedron method.
Mesh step: 10.0 (meV) with npts: 1799
From emin: -10.4 to emax: 7.6 (eV)
Number of k-points in the IBZ: 396
Fermi level: 2.93312829E+00 (eV)
Total electron DOS at Fermi level in states/eV: 2.79399221E+01
Total number of electrons at eF: 90.1
I want to know which one is the real fermi-level the eph_task used.
Here is my inputfile.
###
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"
Best wish
zhu zhenyu
Postgraduate student of MGI
Shanghai University