Dear,
I want to check the impart of longrange, shortrange and lpolar tags.
The input files are obtained from the tutorial Files of Summer School 2024. The system is BN. And I add the prtgkk tag and shortrange (or longrange) tag to obtain the ep vertex. The lpolar=.true. and shortrange=.true. works well, while longrange=.true. bring an error message:
Error in routine readin (1):
Bad line in namelist &inputepw: " longrange = .true." (error could be in the previous line)
The inputs of EPW is listed as below. The version of EPW is 5.9.
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--
&inputepw
prefix = 'bn'
outdir = './'
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
lpolar = .true. ! polar material
vme = 'dipole'
prtgkk = .true.
! shortrange = .true.
! longrange = .true
nbndsub = 3
bands_skipped = 'exclude_bands = 1, 5-20'
wannierize = .true.
num_iter = 50000
iprint = 2
dis_win_max = 12.0
dis_win_min = -1.0
proj(1) = 'N:p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = ' G 0.000 0.000 0.000 X 0.500 0.000 0.500'
wdata(4) = ' X 0.500 0.000 0.500 U 0.625 0.250 0.625'
wdata(5) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 '
wdata(6) = ' G 0.000 0.000 0.000 L 0.500 0.500 0.500 '
wdata(7) = ' L 0.500 0.500 0.500 W 0.500 0.250 0.750 '
wdata(8) = ' W 0.500 0.250 0.750 X 0.500 0.000 0.500 '
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'
wdata(11) = 'guiding_centres = .true.'
wdata(12) = 'dis_num_iter = 5000'
wdata(13) = 'num_print_cycles = 10'
wdata(12) = 'dis_mix_ratio = 1.0'
wdata(13) = 'conv_tol = 1E-12'
wdata(14) = 'conv_window = 4'
wdata(15) = 'use_ws_distance = T'
elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 100
nstemp = 1
temps = 1 degaussw = 0.001
dvscf_dir = './save'
band_plot = .true.
filkf = './LGXKG.txt'
filqf = './LGXKG.txt'
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4
/
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EPW break when set longrange=.true.
Moderator: stiwari
-
- Posts: 7
- Joined: Wed Mar 12, 2025 9:39 am
- Affiliation: The Catholic University of Louvain
Re: EPW break when set longrange=.true.
Dear Jack,
Could you try setting 'longrange_only = .true.' ?
At the EPW website there might be a mistake regarding that variable.
Best,
Nina.
Could you try setting 'longrange_only = .true.' ?
At the EPW website there might be a mistake regarding that variable.
Best,
Nina.
Re: EPW break when set longrange=.true.
Dear,
Thank you for your response. EPW works well after I change the 'longrange' to 'longrange_only'. I want to ask another question about epw.
If I set 'longrang_only', only the longrange part of e-ph is considered.
If I set 'shortrange', only the shortrange part of e-ph is considered.
If I set 'lpolar' only, both the shortrange and longrange part of e-ph are considered.
Is right?
Thank you for your response. EPW works well after I change the 'longrange' to 'longrange_only'. I want to ask another question about epw.
If I set 'longrang_only', only the longrange part of e-ph is considered.
If I set 'shortrange', only the shortrange part of e-ph is considered.
If I set 'lpolar' only, both the shortrange and longrange part of e-ph are considered.
Is right?