EPW Forum

Dear all, I am trying to calculate the superconducting transition temperature in imaginary axis using pade approx. When I set nsiw = 100, I got following results Electron-phonon coupling strength = 0.2826915 Estimated Allen-Dynes Tc = 0.0900327 K for muc = 0.10000 Estimated BCS superconducting gap ...

Dear all, I am trying to calculate the electron-phonon coupling in TiSe_2 and I got the following result. https://i.imgur.com/sS4HOJo.png Then I'm confused about how to select correct the smearing parameter of delta function which is controlled by the tag degaussw. I found two similar graph in the ...

Dear Fabio, As you can see, the program stop after it estimate the memory demand. Size of allocated memory per pool : ~= 5.5034 Gb so it is very likely that the memory demand exceed the RAM of your server. I would suggest you to set 'etf_mem = 2 ' in your epw.in file which will reduce the memory ...

Dear Arnie,

I think you can generate kpoints for nscf in crystal coordinates with the script in QE/wannier90/uitlity/kmesh.pl

Bests,
Xinbao

Dear Samuel? I git clone the develop version of QE in the develop branch from gitlab and carry on the scf > nscf > epw calculation but still meet with this error Error in routine createkmap (1): is this a uniform k-mesh? I try to print xk after transform from coordinate to crystallographic and find ...

Dear Samuel, This is my nscf.in https://www.dropbox.com/s/r7cr81xz960hzhh/nscf.in?dl=0 My pseudopotential was download from here http://www.pseudo-dojo.org/ which is relativistic norm-conserving one. I have download and install v6.4 of QE with EPW 5.1 but I met with some problem when I calculate ...

Dear roxana, I add print xx_c,yy_c,zz_c in epw_setup and xk in createkmap, createkmap.f90 https://www.dropbox.com/s/w0ob0wcakb34dcz/createkmap.f90?dl=0 and epw_setup.f90 https://www.dropbox.com/s/41e6bunb4c9s74e/epw_setup.f90?dl=0 and the output file is https://www.dropbox.com/s/2ihjtxxmerhauhr/epw1 ...

Dear Roxana, I removed nosym=.t. in my nscf.in but get the same result, I add red lines in epw_setup.f90 as your suggestion, and I got xk_crystal in coordinates and crystallographic in epw.out I put it into https://www.dropbox.com/s/td5rk0qjthadx3d/epw.out?dl=0 It seems that crystallographic k ...

Dear Roxana, I add print xk in createkmap.f90, and got an very large matrix, most element of the matrix is 0. The head of the matrix seems to be k-mesh in nscf.in but with a little bit deviation q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) ik = 1 xx = 0.000000000000000E+000 yy = 0.000000000000000E+000 ...

Dear Roxana, Thank you for your reply. nk1,nk2,nk3 are all equal to 8 indeed. I added a print statement in createkmap subroutine as your prompt. DO ik = 1, nkstot ! ! check that the k's are actually on a uniform mesh centered at gamma ! xx = xk(1, ik)*nk1 yy = xk(2, ik)*nk2 zz = xk(3, ik)*nk3 ! IF ...