[Wien] Error in mBJGGA

[Muhammad Sajjad]

Dear Saeid Jalali

Thank you so much, it is really helping.

True Regards
M Sajjad


On Tue, Sep 3, 2013 at 8:16 PM, Saeid Jalali <s_jalali_a at yahoo.com> wrote:

> 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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