Open mitsuaki1987 opened 1 year ago
(2021-03-26 01:10 by mitsuaki1987) Dear Dr. Lu Qing
Thank you for reporting. I will try the graphene case. Probably $k_z$ = 1 is OK. But Could you also try $k_z$=2?
Best regards, Mitsuaki Kawamura
(2021-08-31 10:31 by pfliu #87974)) Hi, Mitsuaki Kawamura
I had the same problem with the errors of
Intel MKL ERROR: Parameter 10 was incorrect on entry to ZGEMM
for 2D metals with $k_z$=1. I have also tried $k_z$=2, however, it does not work. I checked the $kel.out$ of 2D metals and found unusual output as follows:
##### FFT wfc(G) -> wfc(r) #####
Grid : 1 1 1
I modified part of the code sctk_wfc.f90
DO ii = 1, 3
igmin = MINVAL(igv(1:3, 1:npwxtot, 1:cnt, 1:2))
igmax = MAXVAL(igv(1:3, 1:npwxtot, 1:cnt, 1:2))
WRITE(stdout,'(7x,"igmax :",2(2x,i0))') igmax,igmin
CALL mp_max(igmin, world_comm)
CALL mp_max(igmax, world_comm)
WRITE(stdout,'(7x,"igmax :",2(2x,i0))')
igmax,igmin nf(ii) = good_fft_order(igmax - igmin + 1)
END DO
For 2D metals, it outputs the following content:
##### FFT wfc(G) -> wfc(r) #####
igmax : 43 -42
igmax : 43 2147483647
igmax : 43 -42
igmax : 43 2147483647
igmax : 43 -42
igmax : 43 2147483647
Grid : 1 1 1
For 3D Al, it outputs the following content:
##### FFT wfc(G) -> wfc(r) #####
igmax : 6 -7
igmax : 6 -7
igmax : 6 -7
Grid : 15 15 15
I have no idea what I should do. I wonder if you have updates of the code. Thank you and I am looking forward to hearing your reply.
Sincerely, Liu.
(2021-03-23 11:34 by DaMing_1566 ) Dear developers,
Recently, I calculated the superconducting properities of doped graphene using
lambda.x
in Quantum Espresso and wanted to examine that using SCTK. After calculating the screened Coulomb interaction, thekel.out
file readand I could not figure out why it happened ( In all of the calculations, I used $k_z$=1, is it neccessary to increase the number of $k_z$ ). Can SCTK deal with 2D materials?
It will be greatly appreciated if you could spare time to answer my questions.
Yours, Lu Qing