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> ** Can SCTK deal with 2D materials? **

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, the kel.out file read 'Intel MKL ERROR: Parameter 10 was incorrect on entry to ZGEMM' and 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

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

Responder al #87202

Reply To Message #87224

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

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.

Responder al #87224