[Wannier] problem about pw2wannier90.x

[Giovanni Pizzi]

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
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier


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