Re: [Wien] Error in mBJGGA

2013-09-04 Thread Muhammad Sajjad
the users guide. > > Sincerely yours, > S. Jalali > > *From:* Muhammad Sajjad > *To:* A Mailing list for WIEN2k users > *Sent:* Tuesday, September 3, 2013 1:15 PM > *Subject:* Re: [Wien] Error in mBJGGA > > Dear F. Tran > Thank you for correction. I made a mista

Re: [Wien] Error in mBJGGA

2013-09-03 Thread Saeid Jalali
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 To: A Mailing list for WIEN2k users Sent: Tuesday, September 3, 2013 1:15 PM Subject: Re: [Wien] Er

Re: [Wien] Error in mBJGGA

2013-09-03 Thread 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, wrote: > Hi, > > you have probably not selected the correct value for indxc

Re: [Wien] Error in mBJGGA

2013-09-03 Thread tran
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 calcu

[Wien] Error in mBJGGA

2013-09-03 Thread Muhammad Sajjad
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