Output stop update after wannier90

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sevenel
Posts: 9
Joined: Mon Jul 19, 2021 8:12 am
Affiliation: postdcotor

Output stop update after wannier90

Post by 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
output stop update after wannier90
123.png (44.45 KiB) Viewed 3574 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
only part of the task is running
456.png (59.09 KiB) Viewed 3574 times
anyone can give me some advice?
best wishes
zhenqing

hpaudya1
Posts: 190
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Output stop update after wannier90

Post by hpaudya1 »

Hi Sevenel,

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

Best,
Hari

sevenel
Posts: 9
Joined: Mon Jul 19, 2021 8:12 am
Affiliation: postdcotor

Re: Output stop update after wannier90

Post by 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
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Output stop update after wannier90

Post by 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
Posts: 9
Joined: Mon Jul 19, 2021 8:12 am
Affiliation: postdcotor

Re: Output stop update after wannier90

Post by 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
Posts: 10
Joined: Tue Dec 14, 2021 2:47 am
Affiliation: theoretical physics

Re: Output stop update after wannier90

Post by 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
Posts: 190
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Output stop update after wannier90

Post by hpaudya1 »

Hi xiangyue,

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

Best,
Hari Paudyal

Nacy Cui
Posts: 10
Joined: Tue Dec 14, 2021 2:47 am
Affiliation: theoretical physics

Re: Output stop update after wannier90

Post by Nacy Cui »

Dear Hari Paudyal,
The attached are my inputs and outputs files in the epw folder.
Best regards,
Xiangyue
Attachments
nscf.in.jpg
nscf.in.jpg (67.96 KiB) Viewed 3103 times
scf.in.jpg
scf.in.jpg (64.26 KiB) Viewed 3103 times
&amp;inputepw<br />  prefix      = 'MoSi2N4',<br />  amass(1)    = 95.9400024,<br />  amass(2)    = 28.0849991,<br />  amass(3)    = 14.0070000,<br />  outdir      = './',<br />  dvscf_dir   = './save',<br />  filukk      = './MoSi2N4.ukk',<br /><br />  elph        = .true.    ! calculate e-ph coefficients<br />  epwwrite    = .true.    ! write e-ph matrices in Wann representation<br />  epwread     = .false.   !<br /><br />  lpolar = .true.         ! correct electron-phonon matrix for polar materials<br />  system_2d = .true.<br />  fsthick  = 6            ! energy windows (eV)<br />  temps    = 300          ! K<br />  degaussw = 0.01         ! Smearing in the energy-conserving delta functions (eV)<br />  degaussq = 0.02         ! Smearing for sum over q in the e-ph coupling (meV)<br /><br />  elecselfen = .true.<br />  phonselfen = .false.<br />  elecselfen = .true.<br />  phonselfen = .false.<br /><br />  wannierize  = .true.    !  calculate Wannier functions using W90 library<br />  nbndsub     =  23,       !  number of Wannier functions to utilize<br />  num_iter = 0,<br />  iprint = 2,<br />  dis_win_max = 17.0<br />  dis_win_min = -18.0<br />  dis_froz_min = -9.0<br />  dis_froz_max = 6.8<br />  proj(1)  = 'Mo:l=2',<br />  proj(2)  = 'Si:l=1'<br />  proj(3)  = 'N:l=1'<br /><br />  wdata(1) = 'bands_plot = .true.'<br />  wdata(2) = 'begin kpoint_path'<br />  wdata(3) = 'K -0.333 0.667 0.000 G  0.000 0.000 0.000'<br />  wdata(4) = 'G  0.000 0.000 0.000 M  0.000 0.500 0.000'<br />  wdata(5) = 'M  0.000 0.500 0.000 K -0.333 0.667 0.000'<br />  wdata(6) = 'end kpoint_path'<br />  wdata(7) = 'bands_plot_format = gnuplot'<br />   nkf1  = 128<br />  nkf2  = 128<br />  nkf3  = 128<br /><br />  nqf1  = 128<br />  nqf2  = 128<br />  nqf3  = 128<br /><br />  nk1   = 16<br />  nk2   = 16<br />  nk3   = 1<br /><br />  nq1   = 8<br />  nq2   = 8<br />  nq3   = 1<br /> /<br /> 10 cartesian<br />   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00<br />   0.000000000000000E+00   0.144337567297408E+00   0.000000000000000E+00<br />   0.000000000000000E+00   0.288675134594816E+00   0.000000000000000E+00<br />   0.000000000000000E+00   0.433012701892223E+00   0.000000000000000E+00<br />   0.000000000000000E+00  -0.577350269189631E+00   0.000000000000000E+00<br />   0.125000000000010E+00   0.216506350946112E+00   0.000000000000000E+00<br />   0.125000000000010E+00   0.360843918243519E+00   0.000000000000000E+00<br />   0.125000000000010E+00   0.505181485540927E+00   0.000000000000000E+00<br />   0.250000000000020E+00   0.433012701892223E+00   0.000000000000000E+00<br />   0.250000000000020E+00   0.577350269189631E+00   0.000000000000000E+00
&inputepw
prefix = 'MoSi2N4',
amass(1) = 95.9400024,
amass(2) = 28.0849991,
amass(3) = 14.0070000,
outdir = './',
dvscf_dir = './save',
filukk = './MoSi2N4.ukk',

elph = .true. ! calculate e-ph coefficients
epwwrite = .true. ! write e-ph matrices in Wann representation
epwread = .false. !

lpolar = .true. ! correct electron-phonon matrix for polar materials
system_2d = .true.
fsthick = 6 ! energy windows (eV)
temps = 300 ! K
degaussw = 0.01 ! Smearing in the energy-conserving delta functions (eV)
degaussq = 0.02 ! Smearing for sum over q in the e-ph coupling (meV)

elecselfen = .true.
phonselfen = .false.
elecselfen = .true.
phonselfen = .false.

wannierize = .true. ! calculate Wannier functions using W90 library
nbndsub = 23, ! number of Wannier functions to utilize
num_iter = 0,
iprint = 2,
dis_win_max = 17.0
dis_win_min = -18.0
dis_froz_min = -9.0
dis_froz_max = 6.8
proj(1) = 'Mo:l=2',
proj(2) = 'Si:l=1'
proj(3) = 'N:l=1'

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'K -0.333 0.667 0.000 G 0.000 0.000 0.000'
wdata(4) = 'G 0.000 0.000 0.000 M 0.000 0.500 0.000'
wdata(5) = 'M 0.000 0.500 0.000 K -0.333 0.667 0.000'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
nkf1 = 128
nkf2 = 128
nkf3 = 128

nqf1 = 128
nqf2 = 128
nqf3 = 128

nk1 = 16
nk2 = 16
nk3 = 1

nq1 = 8
nq2 = 8
nq3 = 1
/
10 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.144337567297408E+00 0.000000000000000E+00
0.000000000000000E+00 0.288675134594816E+00 0.000000000000000E+00
0.000000000000000E+00 0.433012701892223E+00 0.000000000000000E+00
0.000000000000000E+00 -0.577350269189631E+00 0.000000000000000E+00
0.125000000000010E+00 0.216506350946112E+00 0.000000000000000E+00
0.125000000000010E+00 0.360843918243519E+00 0.000000000000000E+00
0.125000000000010E+00 0.505181485540927E+00 0.000000000000000E+00
0.250000000000020E+00 0.433012701892223E+00 0.000000000000000E+00
0.250000000000020E+00 0.577350269189631E+00 0.000000000000000E+00
contents in the epw folder.jpg (176.34 KiB) Viewed 3103 times

hpaudya1
Posts: 190
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Output stop update after wannier90

Post by 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

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