[Wien] Error in mBJGGA

[tran at theochem.tuwien.ac.at]

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
> 
>