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Re: [abinit-forum] mrggkk error in el-phon calculation


Chronological Thread 
  • From: "Zhenhua Zeng" <myid520@163.com>
  • To: "forum@abinit.org" <forum@abinit.org>
  • Subject: Re: [abinit-forum] mrggkk error in el-phon calculation
  • Date: Mon, 1 Dec 2008 16:00:05 +0800

Remove telphon_3o_GKK.bin firstly,
then mrggkk < telphon_3.in.
I think this will be ok.

Best Wishes
Zhenhua Zeng

-------------------------------------------------------------
From:watermall
sent::2008-11-30 20:48:37
To:forum@abinit.org
Subject:[abinit-forum] mrggkk error in el-phon calculation

>
>Dear abiniters,
> I followed the tutorial(Electron-Phonon interaction) and the original
> tests
>runned well under V5.6.3. However, when I changed the ngkpt to 8 8 8, the
>first stage of ground state and second step of merging 2DTE_DDB files runned
>well, but the third step of extraction and merging of El-Ph matrix elements
>using MRGGKK stopped with the following error.
>==================================================================
> Enter name of output file:
> Output = telphon_3o_GKK.bin
> Ground State file = telphon_1o_DS1_WFK
> Number of 1WF files = 9
> Number of GKK files = 0
> Total Number of 1WF in GKK = 0
>
> normal input for GS file
> header echoed to output file
> normal input for 1WF file
> mrggkk: ERROR-
> opening file: telphon_1o_DS3_1WF1 as new
>
> leave_new : decision taken to exit ...
>==================================================================
>I did not change the telphon_3.in file.
>Can anybody tell me how to solve this problem? Thank you in advance.
>
>
>Cheng YC
>Nanjing University
>China
>No virus found in this incoming message.
>Checked by AVG - http://www.avg.com
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>18:52
S
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