Re: [Wien] Energy convergence with spin-orbit

2016-02-13 Thread Islam, Md F
: Saturday, February 13, 2016 3:26 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Energy convergence with spin-orbit Convergence, in particular at surfaces and with localized states at EF, can be difficult. In particular, the default TETRA method might give problems due to the missing

Re: [Wien] Energy convergence with spin-orbit

2016-02-13 Thread Peter Blaha
Convergence, in particular at surfaces and with localized states at EF, can be difficult. In particular, the default TETRA method might give problems due to the missing 3rd dimension and TEMP/TEMPS with some broadening (try as small as possible (0.002) first, but eventually you need to increase

[Wien] Energy convergence with spin-orbit

2016-02-12 Thread Islam, Md F
Dear Wien2k users, I am trying to do a magnetic impurity calculation on a surface including spin-orbit coupling. I set the energy and charge convergence to 0.1 and 0.001, respectively. The calculation is well converged if magnetization is in-plane but for out of plane magnetization

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Laurence Marks
I have only done a few -so calculations, but from the list they seem to lead to problems. A few suggestions: a) Check for user error when you setup the in plane calculation. Have you used the right symmetry reduction? This seems to be the most common issue. b) Check that you are using the

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Islam, Md F
, 2016 7:49 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Energy convergence with spin-orbit I have only done a few -so calculations, but from the list they seem to lead to problems. A few suggestions: a) Check for user error when you setup the in plane calculation. Have you used

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Laurence Marks
ly. > > Thanks, > Fhokrul > > > > From: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [ > laurence.ma...@gmail.com] > Sent: Friday, February 12, 2016 7:49 AM >

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Islam, Md F
: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [l-ma...@northwestern.edu] Sent: Friday, February 12, 2016 9:14 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Energy convergence with spin-orbit The energy is not always

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Laurence Marks
_ > From: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [ > l-ma...@northwestern.edu] > Sent: Friday, February 12, 2016 9:14 AM > To: A Mailing list for WIEN2k users > Subject: Re: [W