Dear develop:
I have some questions about calculating conductivity. I tried different tags for vme, but I got different conductivity values in epw2.out.
vme = dipole
&inputepw
prefix = 'pb'
outdir = './'
dvscf_dir = './save'
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
vme = 'dipole'
nbndsub = 4
bands_skipped = 'exclude_bands = 1-5'
2. vme = wannier
--
&inputepw
prefix = 'pb'
amass(1) = 207.2
outdir = './'
dvscf_dir = './save'
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
vme = 'wannier'
nbndsub = 4
bands_skipped = 'exclude_bands = 1-5'
The vme = wannier is also from 2021 epw school and vme = dipole is from 2024 epw school
and this is my cauculation ans
vme = dipole
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7042 0.12315E+01 0.16983E-14 0.106453E+06 0.435937E-12 0.304026E-11
-0.17764E-14 0.512867E-12 0.106453E+06 -0.102573E-12
-0.77022E-15 0.100122E-11 -0.192325E-12 0.106453E+06
150.000 11.7042 0.12151E+01 0.29698E-14 0.710063E+05 -0.376636E-13 0.517274E-12
0.27756E-16 0.520880E-13 0.710063E+05 -0.504853E-13
-0.66613E-15 0.491631E-12 -0.633070E-13 0.710063E+05
200.000 11.7046 0.15832E+01 -0.30809E-14 0.540361E+05 0.128217E-13 0.500446E-12
0.44409E-15 0.112190E-13 0.540361E+05 -0.112190E-13
0.30531E-14 0.505254E-12 -0.112190E-13 0.540361E+05
250.000 11.7050 0.20004E+01 0.83268E-16 0.431243E+05 0.657111E-13 -0.187516E-12
-0.44409E-15 0.104176E-12 0.431243E+05 -0.160271E-13
0.83266E-15 -0.350993E-12 -0.320532E-14 0.431243E+05
300.000 11.7051 0.22215E+01 -0.66613E-15 0.354524E+05 0.224371E-13 0.905515E-13
0.22204E-15 0.160255E-13 0.354524E+05 0.641005E-14
-0.77717E-15 0.804485E-15 0.121805E-12 0.354524E+05
350.000 11.7051 0.22479E+01 -0.10269E-14 0.298676E+05 -0.560948E-13 0.167092E-12
0.00000E+00 0.272460E-13 0.298676E+05 0.304515E-13
0.44368E-15 -0.178295E-12 0.641083E-14 0.298676E+05
400.000 11.7051 0.21747E+01 0.69329E-15 0.257180E+05 -0.336506E-13 0.272905E-12
0.22204E-15 -0.601016E-14 0.257180E+05 -0.280474E-14
0.14717E-14 0.282509E-12 0.240469E-13 0.257180E+05
450.000 11.7050 0.20829E+01 -0.12770E-14 0.225781E+05 -0.108183E-13 -0.163476E-12
0.00000E+00 0.112190E-13 0.225781E+05 0.172291E-13
-0.19451E-15 -0.163476E-12 0.164278E-13 0.225781E+05
500.000 11.7050 0.20179E+01 -0.11375E-14 0.201556E+05 0.642336E-14 -0.280875E-12
-0.11102E-15 -0.100169E-13 0.201556E+05 -0.164278E-13
0.41568E-15 -0.171139E-12 0.256559E-13 0.201556E+05
vme = wannier
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7042 0.12315E+01 -0.53846E-14 0.199167E+06 0.384650E-12 -0.216686E-11
0.00000E+00 0.179503E-12 0.199167E+06 -0.205147E-12
-0.55511E-14 -0.389779E-11 -0.487223E-12 0.199167E+06
150.000 11.7042 0.12151E+01 -0.36637E-14 0.132838E+06 -0.512867E-13 0.297463E-11
0.00000E+00 -0.512867E-13 0.132838E+06 0.512867E-13
0.16653E-14 0.297463E-11 0.512867E-13 0.132838E+06
200.000 11.7046 0.15833E+01 -0.29976E-14 0.101476E+06 -0.153857E-12 -0.910345E-12
-0.88818E-15 0.256436E-12 0.101476E+06 -0.512835E-13
0.52181E-14 -0.108985E-11 -0.256402E-13 0.101476E+06
250.000 11.7050 0.20004E+01 -0.12215E-14 0.812839E+05 -0.256433E-13 -0.256459E-12
-0.44409E-15 0.000000E+00 0.812839E+05 0.769300E-13
-0.11081E-15 -0.538536E-12 0.102573E-12 0.812839E+05
300.000 11.7051 0.22216E+01 -0.66527E-15 0.670209E+05 -0.256433E-13 0.185814E-12
-0.22204E-15 0.897266E-13 0.670209E+05 0.640833E-13
0.15543E-14 -0.249922E-12 -0.512867E-13 0.670209E+05
350.000 11.7051 0.22480E+01 -0.55511E-15 0.566130E+05 0.256433E-13 0.192438E-12
0.22204E-15 0.115395E-12 0.566130E+05 0.128217E-13
0.66700E-15 -0.832281E-13 -0.102573E-12 0.566130E+05
400.000 11.7051 0.21748E+01 0.55945E-16 0.488832E+05 0.128217E-13 0.162875E-12
-0.22204E-15 -0.128217E-13 0.488832E+05 0.641083E-13
-0.94499E-15 0.316735E-12 -0.128217E-13 0.488832E+05
450.000 11.7050 0.20830E+01 -0.53083E-15 0.430491E+05 -0.963628E-13 -0.204721E-12
-0.11102E-15 -0.577977E-13 0.430491E+05 0.320542E-13
0.17816E-14 -0.180280E-12 0.447757E-13 0.430491E+05
500.000 11.7050 0.20180E+01 -0.28623E-16 0.385641E+05 -0.192325E-13 -0.400276E-12
-0.11102E-15 0.320542E-13 0.385641E+05 0.705192E-13
-0.11475E-14 -0.497641E-12 0.448758E-13 0.385641E+05
I want to ask how can I fix this problem?
Thanks
In different vme tag have different conductivity answer
Moderator: stiwari
-
- Posts: 19
- Joined: Wed Aug 24, 2022 11:52 pm
- Affiliation: NYCU
Re: In different vme tag have different conductivity answer
Hi,
It's very hard to see the difference in the output. Can you provide the standard output file (epw.out) provided by EPW?
Best regards,
Sabya.
It's very hard to see the difference in the output. Can you provide the standard output file (epw.out) provided by EPW?
Best regards,
Sabya.
-
- Posts: 19
- Joined: Wed Aug 24, 2022 11:52 pm
- Affiliation: NYCU
Re: In different vme tag have different conductivity answer
I fix this answer thx.