[Wien] EECE with orbc

[Laurence Marks]

Addendum: I have used runfsm -eece, although I may have had to modify it.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Feb 16, 2021, 01:20 Laurence Marks <laurence.marks at gmail.com> wrote:

> Unfortunately there is no way to do this currently with -eece. The
> .forceXxx force the unmixed dmat/vorb to be used in the next cycle which is
> sometimes useful.
>
> It might work to do:
> a) Run with U to get the state you want
> b) save_lapw (or rm *bro*)
> c) With the relevant case.ineece, do runeece_lapw (-p)
> d) Now do runsp_lapw -eece ...
> N.B, add -so if relevant.
>
> Getting the right spin & parity/eigenvectors for 4f is a pain. There are
> ways to manipulate the spins; doing this for the parity/eigenvectors is
> harder.😰
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Tue, Feb 16, 2021, 01:03 Xavier Rocquefelte <
> xavier.rocquefelte at univ-rennes1.fr> wrote:
>
>> Dear Colleagues,
>>
>> We are doing EECE calculations and we want to constrain the electronic
>> configuration of Eu.
>>
>> It is possible to do it using DFT+U and -orbc option.
>>
>> Do you know if we can do similar calculations using EECE? We look at
>> runsp and we found the use of .forcedmat and .forceorb.
>>
>> Could it be used for this purpose?
>>
>> The other option will be to adapt runsp for such EECE constrained
>> calculations.
>>
>> Best Regards
>>
>> Xavier
>>
>>
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