[Wien] Error in mBJGGA

[Saeid Jalali]

Dear Sajjad,

> I made a mistake in case.in0_grr by selecting indxc value 55  instead of 50, and I am repeating this mistake for two days :(


In order to avoid such a mistake, you can use init_mbj_lapw script twice. This script automatically (in its second run) edits case.in0 and sets indxc to 28 and copes case.in0 to case.ino_grr and sets indxc to 50 in case.in0_grr. For more information see 4.5.9 section of the users guide.
 
Sincerely yours,
S. Jalali


From: Muhammad Sajjad <sajjadpu at gmail.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, September 3, 2013 1:15 PM
Subject: Re: [Wien] Error in mBJGGA
 


Dear F. Tran
Thank you for correction. I made a mistake in case.in0_grr by selecting indxc value 55  instead of 50, and I am repeating this mistake for two days :(

True Regards
M. Sajjad



On Tue, Sep 3, 2013 at 3:57 PM, <tran at theochem.tuwien.ac.at> wrote:

Hi,
>
>you have probably not selected the correct value for indxc in case.in0 or
>case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr.
>I guess that you did it correctly for 0.25 doping.
>
>F. Tran
>
>
>On Tue, 3 Sep 2013, Muhammad Sajjad wrote:
>
>
>Dear Wien2k users
>>
>>I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping
>>is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no
>>error, but for 0.75 doping the following error is appearing.  
>>
>>
>>[msajjad at msajjad SCF75]$ runsp_lapw -cc 0.00001 -in1new 2 -i 100 -NI
>>forrtl: severe (24): end-of-file during read, unit 60, file
>>/home/msajjad/3rdpaper/MgVTe/SCF75/SCF75.inhf
>>Image              PC                Routine            Line        Source             
>>lapw0              00000000005405AD  Unknown               Unknown  Unknown
>>lapw0              000000000053F0B5  Unknown               Unknown  Unknown
>>lapw0              00000000004DF760  Unknown               Unknown  Unknown
>>lapw0              000000000049E7AA  Unknown               Unknown  Unknown
>>lapw0              000000000049DFA0  Unknown               Unknown  Unknown
>>lapw0              00000000004BDE9C  Unknown               Unknown  Unknown
>>lapw0              0000000000441273  MAIN__                    255  lapw0.F
>>lapw0              0000000000403BAC  Unknown               Unknown  Unknown
>>libc.so.6          00000034BF01ECDD  Unknown               Unknown  Unknown
>>lapw0              0000000000403AA9  Unknown               Unknown  Unknown
>>
>>>   stop error
>>
>>
>>Please help me to overcome this problem.
>>
>>With thanks
>>M. Sajjad
>>
>>
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