[Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling

[Luis Ogando]

Dear Prof. Tran,

   Thank you very much for your help !
   I will try it and wait for the next Wien2k release.
   All the best,
              Luis



2016-08-23 12:02 GMT-03:00 <tran at theochem.tuwien.ac.at>:

> Hi,
>
> Unfortunately, it is not yet possible to combine the -hf and -so options
> simultaneously, but probably this will be possible in the next WIEN2k
> release. At the moment, the best is maybe to do what you suggest, but
> you need to follow the steps below
>
> 1) run_lapw -hf ...
> 2) cp case.klist_fbz case.klist
> 3) cp case.kgen_fbz case.kgen
> 4) cp case.vectorhf case.vector
> 5) cp case.energyhf case.energy
> 6) initso_lapw (do NOT add any relativistic LO)
> 7) x lapwso (WITHOUT -p)
> 8) x lapw2 -fermi -so (WITHOUT -p)
> 9) cp $WIENROOT/SRC_templates/case.inop case.inop (same for injoint and
> inkram)
> 10) modify case.in/op/joint/kram according to your needs.
> 11) x optic -so (WITHOUT -p)
> 12) x joint
> 13) x kram
>
> Before "run_lapw -hf ..." choose emax in case.in1(c) and
> nband in case.inhf, which are large enough also for SO and optic,
> but don't specify an excessively large nband in order to avoid
> hybrid calculations that are too expensive. This is nband which will
> determine the range of energy for plotting the optic spectra.
>
> F. tran
>
> On Monday 2016-08-22 20:00, Luis Ogando wrote:
>
> Date: Mon, 22 Aug 2016 20:00:50
>> From: Luis Ogando <lcodacal at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit
>> coupling
>>
>>
>> Dear Wien2k community,
>>
>>    I would like to calculate the dielectric function of GaP in the
>> wurtzite
>> symmetry but I only get a reasonable band structure using HSE (YS-PBE0).
>>    My problem is that spin-orbit coupling (SOC) has a significant
>> contribution to the electronic properties of this system and I was
>> thinking
>> about some way to, at least, estimate the SOC effect on "epsilon".
>>    Considering that SOC is relevant but less important than HSE, my first
>> trial would be:
>> 1) run a regular SCF cycle with -hf option ( run_lapw -hf ... )
>> 2) after that, I would run " x lapwso " to get a rough idea of the SOC
>> effects
>> 3) calculate the dielectric function as explained in the Wien user guide
>> for
>> the SOC case, but including -hf with the appropriate executables.
>>    As I do not in deep know the programs, I am not sure if this would work
>> or give rise to a crash.
>>    Do you believe that this procedure would give me the approximate SOC
>> effects on the dielectric function ?
>>    Any other suggestion would be highly appreciated.
>>    Thanks in advance.
>>    All the best,
>>                        Luis
>>
>>
>>
>>
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