[Wien] The extended LDA+U+V functional

​Dear Prof Blaha and wien2k users,, According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the experimental band gap can be reproduced by using Extended DFT + *U* + *V* method with on-site and inter-site electronic interactions See http://iopscience.iop.org/article/10.1088/0953-8984/22/5/055

Re: [Wien] The extended LDA+U+V functional

No, at the moment I do not have plans to implement that. If I check their NiO-DOS, I'd claim it is still wrong, because from XES spectra the O-p states should be BELOW the Ni-d, which is not the case in DFT+U (+...) On 03/24/2016 02:51 PM, Osama Yassin wrote: ​Dear Prof Blaha and wien2k us

[Wien] Dependence of optical phonon modes on functional used

I am interested in any information/links/citations to how much calculation of optical phonon modes in ionic oxides depend upon the functional used (LDA/GGA/mBJ etc). Thanks in advance. -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has

[Wien] Minor loss of spin in mBJ -so -eece calculation

I noticed a small loss of spin in a calculation: mBJ -eece :MMTOT = 20.5 mBJ -eece -so :MMTOT = 19.94719 The right answer is 20. Is this a truncation error associated with the number of states used or an issue such as incomplete orthogonalization in the scalapack calls in lapwso -p ?

[Wien] Fixed Moment with SOC

Dear all, I have a small query. Can I do a fixed moment calculation with SOC in Wien2k 14.2 version ? Kind Regards Paresh Ch Rout Research Scholar Indian Institute Of Science Education and Research Bhopal ___ Wien mailing list Wien@zeus.theochem.tuwie