Search found 320 matches

by hlee
Fri Dec 03, 2021 8:13 pm
Forum: Running the code
Topic: Epw version for polar 2D materials
Replies: 1
Views: 72

Re: Epw version for polar 2D materials

Dear Liyu Peng: So I am wondering that can it be accessible to get the EPW version under development for the 2D polar materials. If not, when will the EPW version for the 2D materials be released? One member of the EPW team is working on it and I hope it will be included in the next version of EPW w...
by hlee
Fri Dec 03, 2021 8:07 pm
Forum: General discussion
Topic: About the interatomic force of real space with SOC
Replies: 1
Views: 40

Re: About the interatomic force of real space with SOC

Dear kczhang: Regarding your 2nd question on mobility, you need to wait for other developers' answer. Regarding your 1st quesion: If you use the recent versions of the EPW code, you don't need to care about the xml format; Please see my previous post at https://forum.epw-code.org/viewtopic.php?p=319...
by hlee
Thu Nov 18, 2021 9:15 pm
Forum: Running the code
Topic: Plot dvscf files in real space
Replies: 5
Views: 89

Re: Plot dvscf files in real space

Dear Raúl: It is written in real space after gathering the distributed data with the first dimension of dfftp%nr1x*dfftp%nr2x*dfftp%nr3x [ z (3)-direction fastest ] : See https://gitlab.com/QEF/q-e/-/blob/develop/PHonon/PH/davcio_drho.f90#L43 In addition, I don't know about the "dd" bash command, bu...
by hlee
Wed Nov 17, 2021 6:20 pm
Forum: Running the code
Topic: Plot dvscf files in real space
Replies: 5
Views: 89

Re: Plot dvscf files in real space

Dear Raúl: Yes, you are correct. The last dimension is for the perturbation: https://gitlab.com/QEF/q-e/-/blob/develop/PHonon/PH/elphon.f90#L86 . The first dimension is the same as potential or charge density. So, basically it is not complex to plot. In any case, you first need to split the data int...
by hlee
Wed Nov 17, 2021 6:00 pm
Forum: Running the code
Topic: Plot dvscf files in real space
Replies: 5
Views: 89

Re: Plot dvscf files in real space

Dear Raúl:

Yes, we can, but we need some coding (not complex).
Basically, we need to generate the data which pp.x (https://www.quantum-espresso.org/Doc/INPUT_PP.html) or any other programs can plot.

Sincerely,

H. Lee
by hlee
Tue Nov 16, 2021 3:28 am
Forum: General discussion
Topic: Question about vme flag
Replies: 1
Views: 45

Re: Question about vme flag

Dear Jae-Mo Lihm: There was a suggestion for this naming during our meeting, but I think that there is no specific reason for this naming; In older versions, the matrix elements of the operator p was called "dipole" in the code and even if now these matrix elements include non-local corrections, the...
by hlee
Thu Nov 11, 2021 2:57 pm
Forum: Running the code
Topic: epw for ferromagnetic system
Replies: 4
Views: 2887

Re: epw for ferromagnetic system

Dear Ahmad:

EPW still doesn't support the case of nspin=2.

Sincerely,

H. Lee
by hlee
Mon Nov 01, 2021 8:11 pm
Forum: Running the code
Topic: The imag_aniso_XX file written incorrectly
Replies: 10
Views: 2695

Re: The imag_aniso_XX file written incorrectly

Dear Mehmet: I am sorry, but I missed your message. I think that there is a minor bug; could you modify the subroutine of eliashberg_read_aniso_iaxis in io_eliashberg.f90 in the following way? (before) ! IF (mpime == ionode_id) THEN ! temp = gtemp(itemp) / kelvin2eV ! anisotropic case IF (temp < 10....
by hlee
Fri Oct 29, 2021 4:08 pm
Forum: Superconductivity
Topic: Solve anisotropic Eliashberg equations on imaginary-axis
Replies: 1
Views: 797

Re: Solve anisotropic Eliashberg equations on imaginary-axis

Dear dhw: Size of allocated memory per pool: ~= -14.4842 Gb I think that you are using the computational parameters such that they result in the integer overflow. For example, the number of frequency points, nsiw( 1) (=923), is large. Is there any way to solve my problem without adding compute nodes...
by hlee
Mon Oct 25, 2021 5:09 pm
Forum: Running the code
Topic: Error in anisotropic calculation
Replies: 13
Views: 2779

Re: Error in anisotropic calculation

Dear Mehmet: I think that something wrong happens in your case. We need to get more information and we need the following modifications in the SUBROUTINE write_ephmat in io_eliashberg.f90. (There might be some typos below.) (before) IF (ixkf(lower_bnd + ik - 1) > 0) THEN IF (ixkqf(ixkf(lower_bnd + i...