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, <t...@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@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 >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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