forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] Requesting For qpts

From: Erkan Tetik <erkantetik@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Requesting For qpts
Date: Fri, 9 Apr 2010 12:44:34 +0300
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type; b=Gtcx/vavPwYdOwnm7xytP8wLiGdPoWnRC28FEfstrq9XAKnxUQesxQA/mfXU/ySw6f I21fEanZb1QFxkYb638sRmidnhRlhjyFgyqGvYkYPP7tnhWzFlyl6KT0bESw2TKJT/BF tEcpwejBcwHUh67cjrdmQSbaKOwj6UsGFA/Uo=

hello,

firstly, you need to calculate the 'trf2_2.in' in the lesson RF2. For example( in the Crystalline AlAs), if ngkpt variable is 4 4 4 You will obtain k point that;

     kpt    0.00000000E+00 0.00000000E+00 0.00000000E+00
              2.50000000E-01 0.00000000E+00 0.00000000E+00
              5.00000000E-01 0.00000000E+00 0.00000000E+00
              2.50000000E-01 2.50000000E-01 0.00000000E+00
              5.00000000E-01 2.50000000E-01 0.00000000E+00
             -2.50000000E-01 2.50000000E-01 0.00000000E+00
              5.00000000E-01 5.00000000E-01 0.00000000E+00
             -2.50000000E-01 5.00000000E-01 2.50000000E-01

then you will use this kpt in the 'trf2_1.in' input file. kpt variable in the 'trf2_2.in' is same 'qpt3, qpt4, ...' in the 'trf2_1.in' file. but, when you calculate the CbN input file, it is wrong that you use the above kpt variable(because it is for Crystalline AlAs).

In this case, you can calculate to 'trf2_2.in' in the lesson RF2 for CbN Crystalline. you will obtain kpt variables for CbN after calculating. Then you use these kpt variables in the trf2_1.in input file as qpt3, qpt4, qpt5, ... .

finally, you can calculate the trf2_3.in, trf2_4.in, trf2_5.in ... input files.

with regards.

-------------------------------------------------------------------------------------------------------------------------------------

2010/4/8 kondaiah samudrala <konda.physics@gmail.com>

Dear all,

I am searching for generating qpts for calculating phonon dispersion for CoN,in the tutorial it gives like this

Examine these files, then run this calculation (it is very rapid - it won't hurt the trf2_1 job). The following k point set is obtained :
       kpt    0.00000000E+00  0.00000000E+00  0.00000000E+00
              2.50000000E-01  0.00000000E+00  0.00000000E+00

              5.00000000E-01  0.00000000E+00  0.00000000E+00
              2.50000000E-01  2.50000000E-01  0.00000000E+00

              5.00000000E-01  2.50000000E-01  0.00000000E+00
             -2.50000000E-01  2.50000000E-01  0.00000000E+00
              5.00000000E-01  5.00000000E-01  0.00000000E+00
             -2.50000000E-01  5.00000000E-01  2.50000000E-01
It is, as promised, the same as the q point set in the trf2_1.in file.

where i find the kpt in the output file

Thank you to all

with regards
S.Appalakondaiah

[abinit-forum] Requesting For qpts, kondaiah samudrala, 04/08/2010
- Re: [abinit-forum] Requesting For qpts, Erkan Tetik, 04/09/2010