EPW Forum

Posted: **Fri Dec 17, 2021 1:38 pm**

Dear all,
I want to calculate the mobility of 2D InSe in the paper Nano Lett. 2019, 19, 1774−1781,
This is my input file

Code: Select all

&inputepw
 prefix='InSe'
 outdir='./'
 dvscf_dir='../save'
 
 elph=.true.
 epbwrite = .true.
 epbread = .false.
 epwwrite=.true.
 epwread=.false.
 lpolar = .true.
 vme = 'wannier'
 use_ws = .true.
 
 wannierize=.true.
 bands_skipped='exclude_bands = 1-12'
 nbndsub=14
 dis_froz_max =  4.0
 dis_froz_min = -7.5
 proj(1)='In:s,p'
 proj(2)='Se:p'

 efermi_read = .true.  
 fermi_energy= -1.4537
 fsthick = 100
 nstemp = 1
 temps = 0.075
 degaussw = 0.001
 
 band_plot = .true.
 filkf='KPOINTS1'
 filqf='KPOINTS1'
 nk1 = 12
 nk2 = 12
 nk3 = 1
 nq1 = 12
 nq2 = 12
 nq3 = 1
/

and the output stop update after wannier90,

: output stop update after wannier90; 123.png (44.45 KiB) Viewed 4024 times

and when I go to the node of calculating, I found only part of the task is running (8/28),

: only part of the task is running; 456.png (59.09 KiB) Viewed 4024 times

anyone can give me some advice?
best wishes
zhenqing

Posted: **Sun Dec 19, 2021 6:29 pm**

Hi Sevenel,

Please make sure your "dvscf_dir='../save'" directory contains *.dyn_q*, *.dvscf_q*, and *.phsave/patterns.*.

Best,
Hari

Posted: **Mon Dec 20, 2021 1:14 am**

Dear Hari,
Thanks for your advice, and I confirm that the ../save/ folder contains *.dyn_q*, *.dvscf_q*, and *.phsave/patterns.*.
Any other suggestions?
best wishes
zhenqing

Posted: **Mon Dec 20, 2021 9:35 am**

Dear zhenqing:

Symmetries of Bravais lattice: 24
Symmetries of crystal: 2

The information above doesn't make sense. Could you provide the inputs and full outputs of non-self-consistent and EPW calculations?
In the present and previous versions of EPW, some input flags of pw.x for the symmetry such as nosym, etc. are problematic.

Sincerely,

H. Lee

Posted: **Tue Dec 21, 2021 1:35 am**

Dear H. Lee,
Thanks for your advice, and I solved the problem with the following tips

In order to generate the q-point list from the symmetry of the system, we shouldn’t use nosym=.true. in nscf calculations. If nscf calculation generates more k points than you provided, you have to use calculation='bands' instead of calculation='nscf' without using any symmetry-related flag
such as nosym.

Best wishes
zhenqing

Posted: **Fri Feb 25, 2022 9:22 am**

Dear zhenqing,
I encountered the same problem as you, but I didn't use the parameter- nosym in the process. And I also tried to change 'nscf' to 'bands' in non-self consistent computing, but the same problem still occurs. Do you have any good ways to share?
Best regards,
Xiangyue

Posted: **Fri Feb 25, 2022 2:51 pm**

Hi xiangyue,

Could you provide the inputs and all outputs of nscf and EPW calculations?

Best,
Hari Paudyal

Posted: **Mon Feb 28, 2022 2:08 am**

Dear Hari Paudyal,
The attached are my inputs and outputs files in the epw folder.
Best regards,
Xiangyue

Posted: **Mon Feb 28, 2022 2:07 pm**

Hi Xiangyue,

Basically you can attach scf.in, scf.out, nscf.in, nscf.out, epw.in, and epw.out so that we can read them.

Best,
Hari Paudyal

EPW Forum

Output stop update after wannier90

Output stop update after wannier90

Re: Output stop update after wannier90

Re: Output stop update after wannier90

Re: Output stop update after wannier90

Re: Output stop update after wannier90

Re: Output stop update after wannier90

Re: Output stop update after wannier90

Re: Output stop update after wannier90

Re: Output stop update after wannier90