El-ph calculation on spin-polarized (LSDA) system

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El-ph calculation on spin-polarized (LSDA) system

Postby faozan » Tue Oct 03, 2017 7:20 am

Dear Yambo Developer and Yambo users,

I have a problem in calculating electron-phonon coupling on spin-polarized material/LSDA (nspin = 2). Scf, nscf and ph.x calculation on the system are finished well, I faced difficulties in running ypp_ph (generating gkkp files), there is always an error message "PW(ELPH) databases ...[PHONON] ...incorrect K-point correspondance" , I have followed Dr. Alejandro's suggestion viewtopic.php?f=12&t=870 to change decimal precision on Kpoint, but the same problem still arose.
However, if I use non-polarized approach (nspin = 1), everything running well; unfortunately I got the wrong electronic structure.

Could you please to give me any suggestion how to perform electron-phonon calculation on the top of LSDA?
thank you

Best regards,
Faozan
Faozan Ahmad
PhD Student, ITB, Indonesia
faozan
 
Posts: 9
Joined: Sun Sep 17, 2017 2:09 pm

Re: El-ph calculation on spin-polarized (LSDA) system

Postby amolina » Tue Oct 03, 2017 8:24 am

Dear Faozan,
can you upload your scf, nscf and input files for the phonons. In principle, pw and yambo work for spin-polarized materials. Which version of pw are you using?
Best,
Alejandro
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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amolina
 
Posts: 111
Joined: Fri Jul 15, 2011 11:23 am
Location: Luxembourg

Re: El-ph calculation on spin-polarized (LSDA) system

Postby faozan » Tue Oct 03, 2017 8:57 am

Dear Dr. Alejandro,

Thank you for your prompt reply, Please find my attached input-file.
I am using QE-6.1 and yambo-4.1.4

Best regards,
Faozan
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Faozan Ahmad
PhD Student, ITB, Indonesia
faozan
 
Posts: 9
Joined: Sun Sep 17, 2017 2:09 pm

Re: El-ph calculation on spin-polarized (LSDA) system

Postby amolina » Wed Oct 04, 2017 3:27 pm

Dear Faozan,
your script seems OK for me. Maybe you can try to use a uniform grid as this one:

DVSCF input
&inputph
nq2 = 6
nq3 = 6
nq1 = 6
fildvscf = 'dvscf'
search_sym = .false.
qplot = .false.
fildyn = 'ferh.dyn'
iverbosity = 1
ldisp = .true.
alpha_mix(1) = 0.4
tr2_ph = 5e-11
prefix = 'ferh'
electron_phonon = 'dvscf'
trans = .true.
last_q = 10
start_q = 10
/
ELPH input file:
&inputph
nq2 = 6
nq3 = 6
nq1 = 6
fildvscf = 'dvscf'
search_sym = .false.
qplot = .false.
fildyn = 'ferh.dyn'
iverbosity = 1
ldisp = .true.
alpha_mix(1) = 0.4
tr2_ph = 5e-11
prefix = 'ferh'
electron_phonon = 'yambo'
trans = .false.
last_q = 10
start_q = 10
/
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
User avatar
amolina
 
Posts: 111
Joined: Fri Jul 15, 2011 11:23 am
Location: Luxembourg

Re: El-ph calculation on spin-polarized (LSDA) system

Postby faozan » Thu Oct 05, 2017 12:35 am

Dear Dr. Alejandro,
Thank you so much for checking my script, I'll try the input-file you suggest soon.

Best regards,
faozan
Faozan Ahmad
PhD Student, ITB, Indonesia
faozan
 
Posts: 9
Joined: Sun Sep 17, 2017 2:09 pm

Re: El-ph calculation on spin-polarized (LSDA) system

Postby faozan » Fri Oct 06, 2017 1:11 am

Dear Dr. Alejandro,
I have tried your suggested input, but still I got the same error. Here attached the input and output file.

Best regards,
Faozan
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Faozan Ahmad
PhD Student, ITB, Indonesia
faozan
 
Posts: 9
Joined: Sun Sep 17, 2017 2:09 pm

Re: El-ph calculation on spin-polarized (LSDA) system

Postby amolina » Thu Oct 19, 2017 8:19 am

Dear Faozan,
can you upload the scf and nscf files, together with the pseudos? I will try to reproduce the error.
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
User avatar
amolina
 
Posts: 111
Joined: Fri Jul 15, 2011 11:23 am
Location: Luxembourg

Re: El-ph calculation on spin-polarized (LSDA) system

Postby faozan » Sat Oct 21, 2017 11:40 pm

Dear Dr. Alejandro,
Sorry for my delayed reply, I just read your post. Please find the attached files and thank you for your help.
regards,
Faozan
You do not have the required permissions to view the files attached to this post.
Faozan Ahmad
PhD Student, ITB, Indonesia
faozan
 
Posts: 9
Joined: Sun Sep 17, 2017 2:09 pm

Re: El-ph calculation on spin-polarized (LSDA) system

Postby amolina » Mon Oct 23, 2017 9:30 am

Hi Faozan,
have you tried without the flag search_sym = .false.?
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
User avatar
amolina
 
Posts: 111
Joined: Fri Jul 15, 2011 11:23 am
Location: Luxembourg

Re: El-ph calculation on spin-polarized (LSDA) system

Postby faozan » Mon Oct 23, 2017 11:13 pm

Hi Dr. Alejandro,
Yes, I have tried without the flag, but with random kpoint and still failed. do you successfully reproduce the same error?

Best,
Faozan
Faozan Ahmad
PhD Student, ITB, Indonesia
faozan
 
Posts: 9
Joined: Sun Sep 17, 2017 2:09 pm

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