[Wannier] problem about pw2wannier90.x

[Hui Tang]

Another possibility is that in step 2 PWSCF automatically added extra
kpoints due to symmetry consideration. Try to turn off the symmetry in the
nscf input and rerun.

Sent from my iPhone

On Jul 2, 2012, at 8:26 AM, Giovanni Pizzi <giovanni.pizzi at epfl.ch> wrote:

 Dear Hua-Qing Huang,
your nscf.in specifies 36 k points, but your nscf.out says at line 95:
"number of k points=   138".
Is it possible that you run another pw.x calculation between step 2 and 4,
overwriting the quantum espresso scratch directory and the nscf.out file?

Best,
Giovanni Pizzi

-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159



On 07/02/2012 10:51 AM, Hua-Qing Huang wrote:

Dear all,
  Recently，I have got a problem when calculating MLWF. There is a error in
the output of pw2annier90.x. The calculation were done as following:

1)pw.x < scf.in >scf.out
2)pw.x < nscf.in >nscf.out
3)wannier90.x -pp Alpha
4)pw2wannier90.x Alpha.pw2wan >Alpha.pw2wan.out
5)wannier90.x Alpha

The scf and nscf calculation are finished correctly, but there are some wrong
in Alpha.pw2wan.out. I have check the kpoint list in the nscf.in and Alpha.win
according to (http://www.democritos.it/pipermail/wannier/2012-
June/000535.html), but still can't solve the problem.



--
Huaqing Huang
Ph.D. candidate
Group of Condensed Matter Theory
Department of Physics
Tsinghua University
Beijing, 100084
P.R.CHINA
Tel: 86-10-62772784




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