Output stop update after wannier90

[sevenel]

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 6714 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 6714 times

anyone can give me some advice?
best wishes
zhenqing

[hpaudya1]

Hi Sevenel,

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

Best,
Hari

[sevenel]

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

[hlee]

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

[sevenel]

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

[Nacy Cui]

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

[hpaudya1]

Hi xiangyue,

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

Best,
Hari Paudyal

[Nacy Cui]

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

[hpaudya1]

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