date:20210215

Re: [Wien] EECE with orbc

2021-02-15 Thread Xavier Rocquefelte


Thank you for your fast reply.

Indeed, I wanted to do the same, i.e. DFT+U and then EECE.

I agree that getting "the right spin & parity/eigenvectors for 4f is a 
pain" ;)


Best Regards

Xavier

Le 16/02/2021 à 08:20, Laurence Marks a écrit :
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 
> 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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Univ Rennes - CNRS - UMR6226, France

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Re: [Wien] EECE with orbc

2021-02-15 Thread 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  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.rocquefe...@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
>>
>>
>> --
>> 
>> Institut des Sciences Chimiques de Rennes (ISCR)
>> Univ Rennes - CNRS - UMR6226, France
>>
>> https://urldefense.com/v3/__https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier__;!!Dq0X2DkFhyF93HkjWTBQKhk!G38zbfeI5iZ4j5VIfpEJyYWf7Iy3rWWEhMY_WiQRGGwoA7vLl3MMXx5DuVfaiO6WvFregg$
>> 
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>> June 26-July 3 2019, Rennes France
>> icamm2019.sciencesconf.org  : Registration opening soon, see you there!
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!G38zbfeI5iZ4j5VIfpEJyYWf7Iy3rWWEhMY_WiQRGGwoA7vLl3MMXx5DuVfaiO7gDU64yw$
>> SEARCH the MAILING-LIST at:
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>>
>
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Re: [Wien] EECE with orbc

2021-02-15 Thread Laurence Marks

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.rocquefe...@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
>
>
> --
> 
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, France
>
> https://urldefense.com/v3/__https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier__;!!Dq0X2DkFhyF93HkjWTBQKhk!G38zbfeI5iZ4j5VIfpEJyYWf7Iy3rWWEhMY_WiQRGGwoA7vLl3MMXx5DuVfaiO6WvFregg$
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes France
> icamm2019.sciencesconf.org  : Registration opening soon, see you there!
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
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[Wien] EECE with orbc

2021-02-15 Thread Xavier Rocquefelte


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


--

Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier

ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org  : Registration opening soon, see you there!

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Re: [Wien] EECE with orbc

Re: [Wien] EECE with orbc

Re: [Wien] EECE with orbc

[Wien] EECE with orbc

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