[Wien] Error in mBJGGA

[Muhammad Sajjad]

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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