Re: [Wien] Ghost band error in mbj calculation

2016-05-10 Thread shamik chakrabarti
y at the 1st or two first iterations and then disappear. >> >> F. Tran >> >> On Friday 2016-04-01 15:34, shamik chakrabarti wrote: >> >> Date: Fri, 1 Apr 2016 15:34:17 >>> From: shamik chakrabarti >>> Reply-To: A Mailing list for WIEN2k users <

Re: [Wien] Ghost band error in mbj calculation

2016-04-04 Thread shamik chakrabarti
gt; Date: Fri, 1 Apr 2016 15:34:17 >> From: shamik chakrabarti >> Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users >> Subject: [Wien] Ghost band error in mbj calculation >> >> >

Re: [Wien] Ghost band error in mbj calculation

2016-04-01 Thread tran
Subject: [Wien] Ghost band error in mbj calculation Dear wien2k users,                          I am trying to run an mbj calculation for a spinel compound. It shows ghost-band error in its first cycle. However, either in GGA or GGA+U the same struct file showed no error and calculation converge

[Wien] Ghost band error in mbj calculation

2016-04-01 Thread shamik chakrabarti
Dear wien2k users, I am trying to run an mbj calculation for a spinel compound. It shows ghost-band error in its first cycle. However, either in GGA or GGA+U the same struct file showed no error and calculation converge smoothly. I have check the case.scf2 file & it shows,