[Pw_forum] My solution to "q not allowed" in a2F run while using q2r.x

[Peng Tao]

I'm very sorry to Mr. Giannozzi. Your name should be written in capital letters, I made a mistake. I just copied your name from the email address.


Yours sincerely,

Peng Tao



-----Original Messages-----
From: "Peng Tao" <ptao10b at imr.ac.cn>
Sent Time: Saturday, July 21, 2012
To: giannozz at democritos.it, flux_ray12 at 163.com, pw_forum <pw_forum at pwscf.org>
Cc:
Subject: [Pw_forum] My solution to "q not allowed" in a2F run while using q2r.x



Dear all professors:

About half a month ago I happened to meet a problem in q2r run: The ordinary phonon q2r was OK, but the subsequent a2F q2r run showed "q not allowed".

I tried to solve it for many times, and in lots of different ways. And I found those phenomenon: 

1. When I restarted my calculation in a new folder(NF), it ran with no error. 

2. And then I copied these new input files to the old folder(OF), and ran e-ph( dense scf - scf - elph - q2r, the whole run) in OF, error appeared again.

3. When I copied all the files in NF to the OF and ran e-ph in OF, no error appeared.

4. I read q2r.f90, and realized It must be the fault of "a2Fq2r.*". So I deleted "a2Fq2r.*" and ran with the old input files in OF, it turned OK.

5. I copied the wrong "a2Fq2r.51" in the OF (I did a backup) to the NF, and ran e-ph in NF, and the error appeared. 

Thus I find as soon as the files "a2Fq2r.*" are generated, they are not likely to update with new elph calculations(the whole e-ph calculation). Or, perhaps, they inherit some results of the first calculation.

That is why I always meet the same error without delete "a2Fq2r.*", no matter how I changed the input files and deleted the tmp folders.

To delete all files and begin with zero is the best choice! And thanks in advance, Mr. giannozz and Mr. Gao.




Yours sincerely,

Peng Tao



--
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PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
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--
-------------------------------------------------------------------
PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
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