[Wien] answer to write_win mistake
Philipp Wissgott
wissgott at ifp.tuwien.ac.at
Thu Jul 14 15:13:44 CEST 2011
Dear Ge,
As far as I can judge from your input files the number of k-points in case.win is 317 and not 512=8*8*8 as it should be.
I guess that something went wrong with the symmetry operations. Be sure to have a case.ksym file with just 1 symmetry operation that is the identity
1 0 0
0 1 0
0 0 1
and then call x kgen -so . In the dialogs, say 8 8 8 to define your k-mesh. Before exiting kgen should tell you it created 512 k points.
In the newest version of the inferface(0.94) the klist file write_win looks for, is called case.klist_w90, so be sure to copy the case.klist by hand if you are not using the initialization script init_w2w.
Best,
Philipp
Message: 16
Date: Mon, 11 Jul 2011 09:13:09 +0800 (CST)
From: ???<gzqdyouxiang at 163.com>
Subject: [Wien] write_win mistake
To: "A Mailing list for WIEN2k users"
<wien at zeus.theochem.tuwien.ac.at>
Message-ID:<59c051b1.195c.13116c140b6.Coremail.gzqdyouxiang at 163.com>
Content-Type: text/plain; charset="gbk"
Dear Wien2k users,
Recently,I begin learn how to use wien2wannier, but there are some problems I met.
when I run wannier90.x -pp srvo3 after write_win, an error is shown as, 'wannier90 error: examine the output/error file for details', but when I copy debug.win in templates file to srvo3.win, it can run normally. The case.werr and case.win are shown as following:
THE case.werr is
Wannier90: Execution started on 10Jul2011 at 17:30:36
Exiting.......
Error: Wrong number of lines in block kpoints
AND THE case.win is
iprint = 3
num_bands = 3
num_wann = 3
num_iter = 1000
num_print_cycles =100
!conv_window = 20
!conv_tol = 0.0001
!conv_noise_amp = 1
!conv_noise_num = 3
!dis_froz_min = 7.
!dis_froz_max = 9.
dis_mix_ratio = 0.5
write_proj = .true.
write_xyz = .true.
translate_home_cell = .false.
!SYSTEM
begin unit_cell_cart
bohr
7.2613000 0.0000000 0.0000000
0.0000000 7.2613000 0.0000000
0.0000000 0.0000000 7.2613000
end unit_cell_cart
begin atoms_cart
Sr 0.00000 0.00000 0.00000
V 1.92126 1.92126 1.92126
O 0.00000 1.92126 1.92126
O 1.92126 0.00000 1.92126
O 1.92126 1.92126 0.00000
end atoms_cart
begin projections
end projections
begin kpoint_path
GAM 0.00 0.00 0.00 M 0.50 0.00 0.50
M 0.50 0.00 0.50 R 0.50 0.50 0.50
R 0.50 0.50 0.50 GAM 0.00 0.00 0.00
GAM 0.00 0.00 0.00 X 0.00 0.00 0.50
X 0.00 0.00 0.50 M 0.00 0.50 0.50
end kpoint_path
bands_plot = .true.
bands_num_points = 23
!bands_plot_mode = cut
!bands_plot_project = 1
wannier_plot = .false.
!restart = plot
hr_plot = .true.
!dist_cutoff = 10
kmesh_tol = 0.0001
! KPOINTS
mp_grid : 8 8 8
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end kpoints
Would you please help me solving this problem? If I should give more
information tell me please.
Thanks in advance
Ge Zhi-qi
--
Philipp Wissgott
Institute for Solid State Physics, TU Wien
phone ++43 1 58801 13769
wissgott at ifp.tuwien.ac.at
http://www.ifp.tuwien.ac.at/cms
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