Dear developers
Could you please let me know which version of QE is the best for EPW 5.0?
QE 6.3 , 6.2.2 or else?
Thank you in advance
Inoka
EPW5.3
Moderator: stiwari
Re: EPW5.3
Hello,
If you download QE 6.3 https://www.quantum-espresso.org/news-e ... esso-v-6-3
it comes with the corresponding EPW 5.
This is the version you should use.
Best wishes,
Samuel
If you download QE 6.3 https://www.quantum-espresso.org/news-e ... esso-v-6-3
it comes with the corresponding EPW 5.
This is the version you should use.
Best wishes,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Re: EPW5.3
Dear Dr. Samuel
Thank you. We installed QE 6.3 in our supercomputer.
I tried the Exercise 1 (lead) in the 2018 workshop. However I got an error in the epw.in calculation.
task # 2
from readwfc : error # 20
error opening wfc file
I tried the same example with the QE 6.2.2 in my computer (downloaded from https://gitlab.com/QEF/q-e as per your instructions given http://epwforum.uk/viewtopic.php?f=3&t=505). I could finish the calculation without any crash.
Are there any changes I should follow up if I run this example with QE 6.3 or is this any installation error or a bug?
Thank you in advance.
Inoka
Thank you. We installed QE 6.3 in our supercomputer.
I tried the Exercise 1 (lead) in the 2018 workshop. However I got an error in the epw.in calculation.
task # 2
from readwfc : error # 20
error opening wfc file
I tried the same example with the QE 6.2.2 in my computer (downloaded from https://gitlab.com/QEF/q-e as per your instructions given http://epwforum.uk/viewtopic.php?f=3&t=505). I could finish the calculation without any crash.
Are there any changes I should follow up if I run this example with QE 6.3 or is this any installation error or a bug?
Thank you in advance.
Inoka
Re: EPW5.3
Dear Inoka,
Can you go in q-e-6.3/test-suite/ and run the epw test (for example the epw_base).
If those are working, the q-e6.3 should be correctly installed.
If it is working but the lead example from the school is not working, then it is a bit weird and I will give it a try.
Best wishes,
Samuel
Can you go in q-e-6.3/test-suite/ and run the epw test (for example the epw_base).
If those are working, the q-e6.3 should be correctly installed.
If it is working but the lead example from the school is not working, then it is a bit weird and I will give it a try.
Best wishes,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Re: EPW5.3
Dear Dr. Samuel
I tried q-e-qe-6.3\test-suite\epw_metal
I got the same error in epw.out
Error in routine readwfc (20):
error opening wfc file
As same as in the previous case, this finished properly in my system with QE 6.2.2.
I also tried q-e-qe-6.3\test-suite\epw_base. But both my system and supercomputer gave the same error for epw.out which I suspect that something is wrong with epw.in. But I couldn't figure it out. I tried removing parallel_k and parallel_q, but it didn't help.
error:
task # 0
from epw_readin : error # 17
reading input_epw namelist
epw.in
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
etf_mem = 1
epwwrite = .true.
epwread = .false.
nbndsub = 4
nbndskip = 0
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elecselfen = .true.
phonselfen = .false.
a2f = .false.
parallel_k = .true.
parallel_q = .false.
fsthick = 15 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 6
nqf2 = 6
nqf3 = 6
nk1 = 3
nk2 = 3
nk3 = 3
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000 0.0740741
-0.333333333333 0.333333333333 -0.333333333333 0.5925926
0.000000000000 0.666666666667 0.000000000000 0.4444444
0.666666666667 0.000000000000 0.666666666667 0.8888889
Thank you
Inoka
I tried q-e-qe-6.3\test-suite\epw_metal
I got the same error in epw.out
Error in routine readwfc (20):
error opening wfc file
As same as in the previous case, this finished properly in my system with QE 6.2.2.
I also tried q-e-qe-6.3\test-suite\epw_base. But both my system and supercomputer gave the same error for epw.out which I suspect that something is wrong with epw.in. But I couldn't figure it out. I tried removing parallel_k and parallel_q, but it didn't help.
error:
task # 0
from epw_readin : error # 17
reading input_epw namelist
epw.in
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
etf_mem = 1
epwwrite = .true.
epwread = .false.
nbndsub = 4
nbndskip = 0
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elecselfen = .true.
phonselfen = .false.
a2f = .false.
parallel_k = .true.
parallel_q = .false.
fsthick = 15 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 6
nqf2 = 6
nqf3 = 6
nk1 = 3
nk2 = 3
nk3 = 3
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000 0.0740741
-0.333333333333 0.333333333333 -0.333333333333 0.5925926
0.000000000000 0.666666666667 0.000000000000 0.4444444
0.666666666667 0.000000000000 0.666666666667 0.8888889
Thank you
Inoka
Re: EPW5.3
Hello,
How did you download your qe-6.3 ?
You can get it from https://github.com/QEF/q-e/releases/tag/qe-6.3
Then in qe-6.3/test-suite/epw_metal
you should get for epw.in
As you can see there are no weights form q-points lists and no parallel_k/q.
Where did you get your input from ?
Best wishes,
Samuel
How did you download your qe-6.3 ?
You can get it from https://github.com/QEF/q-e/releases/tag/qe-6.3
Then in qe-6.3/test-suite/epw_metal
you should get for epw.in
Code: Select all
--
&inputepw
prefix = 'pb'
amass(1) = 207.2
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 4
nbndskip = 5
wannierize = .true.
num_iter = 300
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
fsthick = 6 ! eV
eptemp = 300 ! K
degaussw = 0.1 ! eV
degaussq = 0.05 ! meV
dvscf_dir = './save'
filukk = './SiC.ukk'
nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 6
nqf2 = 6
nqf3 = 6
nk1 = 3
nk2 = 3
nk3 = 3
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000 0.000000000000 0.000000000000
-0.333333333333 0.333333333333 -0.333333333333
0.000000000000 0.666666666667 0.000000000000
0.666666666667 0.000000000000 0.666666666667
As you can see there are no weights form q-points lists and no parallel_k/q.
Where did you get your input from ?
Best wishes,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Re: EPW5.3
Dear Dr. Samuel
I downloaded it from https://gitlab.com/QEF/q-e/tags/qe-6.3.
And I have tried that example removing q and k parameters since I remembered they should be not there. The previous post is for that trial.
As your instructions I downloaded it from github and tried again with QE6.3 in our supercomuters. The error remains the same. BTW I wasn't sure about scf_epw.in. please tell me for what is that input?
I did only scf.in, ph.in, (pp.py), nscf_epw.in and epw.in only.
Thank you
Inoka
I downloaded it from https://gitlab.com/QEF/q-e/tags/qe-6.3.
And I have tried that example removing q and k parameters since I remembered they should be not there. The previous post is for that trial.
As your instructions I downloaded it from github and tried again with QE6.3 in our supercomuters. The error remains the same. BTW I wasn't sure about scf_epw.in. please tell me for what is that input?
I did only scf.in, ph.in, (pp.py), nscf_epw.in and epw.in only.
Thank you
Inoka
Re: EPW5.3
Dear Inoka,
You should do scf.in, ph.in, (pp.py), scf_epw.in, nscf_epw.in and epw.in
However, I dont think it will help you much.
When you say the error remains, you are talking about that error :
or the wf reading problem ?
The first one should not be. The second one could be a compilation problem.
Best wishes,
Samuel
You should do scf.in, ph.in, (pp.py), scf_epw.in, nscf_epw.in and epw.in
However, I dont think it will help you much.
When you say the error remains, you are talking about that error :
Code: Select all
error:
task # 0
from epw_readin : error # 17
reading input_epw namelist
or the wf reading problem ?
The first one should not be. The second one could be a compilation problem.
Best wishes,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Re: EPW5.3
Dear Dr. Sponce
Yes, I mean the "error opening wfc file"
Is this then definitely a compilation error of epw?
Can you please send me the instructions to compile epw in QE6.3? I wanted to install it in my system and try before I ask Supercomputer to re do it.
I downloaded it from github link you have provided. But I could not find the way to compile it.
Thank you
Inoka
Yes, I mean the "error opening wfc file"
Is this then definitely a compilation error of epw?
Can you please send me the instructions to compile epw in QE6.3? I wanted to install it in my system and try before I ask Supercomputer to re do it.
I downloaded it from github link you have provided. But I could not find the way to compile it.
Thank you
Inoka
Re: EPW5.3
Hello,
Yes I was lazy and did not update the Download and install part of the EPW website.
I've just done it http://epw.org.uk/Main/DownloadAndInstall
Also note the tests at the end. I recommend to always perform them.
Best wishes,
Samuel
PS: Its version 5 not 5.3 of EPW.
Yes I was lazy and did not update the Download and install part of the EPW website.
I've just done it http://epw.org.uk/Main/DownloadAndInstall
Also note the tests at the end. I recommend to always perform them.
Best wishes,
Samuel
PS: Its version 5 not 5.3 of EPW.
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com