Search found 85 matches

by hpaudya1
Wed Sep 15, 2021 12:14 pm
Forum: Running the code
Topic: Restarting Eliashberg calculations for further temperatures
Replies: 2
Views: 87

Re: Restarting Eliashberg calculations for further temperatures

Hi tveskaeg: In addition to H. Lee's answer, I would like to add the following. As far as I remember, while mapping k and k+q, the code uses symmetry (in the version you are using, and not required in the latest versions), which is missing in your restart. To make it work, you can do the following; ...
by hpaudya1
Sun Sep 12, 2021 3:19 pm
Forum: General discussion
Topic: Which band and K-points contribute more for lambda
Replies: 2
Views: 119

Re: Which band and K-points contribute more for lambda

Hi Zegnet,

I am not sure how (which approach) did you calculate lambda, however if you have used "eliashberg = .true.", you can find "prefix.lambda_aniso" file which contains 4 columns "# Enk-Ef[eV] lambda_nk #kpt #band".

Best,
Hari Paudyal
by hpaudya1
Sun Sep 12, 2021 2:19 pm
Forum: Running the code
Topic: Cartesian at the end of epw1.in file
Replies: 1
Views: 109

Re: Cartesian at the end of epw1.in file

Hi fahimbinselim, These are the list of the phonon wavevectors of the coarse grid. You can find these in your ph.out file, copy and paste in the epw.in. Importantly, these settings have been removed (calculates automatically inside the code) in the latest versions. So, I recommend you to use the lat...
by hpaudya1
Wed Sep 08, 2021 1:34 pm
Forum: Running the code
Topic: Requiring large memory per pool
Replies: 1
Views: 100

Re: Requiring large memory per pool

Hi Harrish,

This has been replied here,
viewtopic.php?f=6&t=1497&p=4135#p4135

Best,
Hari
by hpaudya1
Wed Sep 08, 2021 1:30 pm
Forum: Running the code
Topic: ndim<=0
Replies: 4
Views: 211

Re: ndim<=0

Hi Harish, You can reduce the required memory by three ways; 1) using smaller nkf/nqf 2) lower wscut, and 3) using large number of cores. And yes, you need to test convergence w.r.t these parameters. I am not sure what is your maximum phonon frequency, for example, in MgB2 it is ~100 meV, 5 times of...
by hpaudya1
Tue Sep 07, 2021 3:54 pm
Forum: Running the code
Topic: ndim<=0
Replies: 4
Views: 211

Re: ndim<=0

Hi Harish, The problem may be because you have nsiw(1) = 0, as shown below; Total number of frequency points nsiw( 1) = 0 Cutoff frequency wscut = 0.0011 You can re-start your calculation using "wscut = 4 to 10 times your maximum phonon frequency " (in your input). Best, Hari Paudyal
by hpaudya1
Wed Sep 01, 2021 1:57 pm
Forum: Compilation
Topic: Change printing.f90 code
Replies: 1
Views: 109

Re: Change printing.f90 code

Hi Yaokun Ye,

I think what you did is not correct.

For example, if ik = 1, lower_bnd = 1, then ik + lower_bnd - 3 = -1 (out of bound).

Could you say what more information do you want to print?

Best,
Hari
by hpaudya1
Thu Aug 26, 2021 2:04 pm
Forum: Running the code
Topic: How can I get the kpoints input file needed for the epw calc?
Replies: 2
Views: 168

Re: How can I get the kpoints input file needed for the epw calc?

Hi jhosamelly, You can do it by using pw.x, by printing list of kpoints along your path. Please follow the following steps. Copy your scf.in to kpt.in and modify kpt.in as the following; a) set verbosity = 'high' (if this is not set) b) change K_POINTS {automatic} to K_POINTS crystal_b 5 0.500000000...
by hpaudya1
Wed Aug 25, 2021 12:32 pm
Forum: Running the code
Topic: python script error while preparing data set for epw
Replies: 6
Views: 232

Re: python script error while preparing data set for epw

Hi Maitryj,

You said prefix for your calculation is 'rs', but the error message shows 'Reading data from directory: ./outrs.save/'. Could you please double check your prefix in pw and epw calculations?

Best,
Hari
by hpaudya1
Mon Aug 02, 2021 1:23 pm
Forum: Running the code
Topic: EPW calculation for mobility
Replies: 3
Views: 302

Re: EPW calculation for mobility

Hi Mytryj, It looks like you have a problem in a specific input flag "vme". Your input works fine for the qe6.8 (EPWv5.4) version, but with the previous versions it does not. I am not sure which version of the code are you using, please have a look at the following for more detail. https://gitlab.co...