[Wien] bug for Cs LO ?

[Fecher, Gerhard]

By the way, Cs 5p exhibits a nice spin-orbit splitting in all experiments

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Max Planck Institute for Chemical Physics of Solids
01187 Dresden 
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Stefaan Cottenier [Stefaan.Cottenier at UGent.be]
Gesendet: Montag, 13. Februar 2012 08:59
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] bug for Cs LO ?

OK, I got it.

Thanks!
Stefaan


On 12/02/2012 21:57, Peter Blaha wrote:
> One has to make a decision whether a certain state should be treated by
> an extra LO or as "normal" valence and the criterium is its energy in an
> atom.
> Cs-p states are just on the border.
>
> You are absolutely correct:
>
> for Cs metal one should add a LO.
>
> However, for ionic Cs compounds the 5p semicore state comes even closer
> to EF (just 5 eV below EF) and putting an extra LO might be dangerous
> and lead to ghostbands.
>
> I do not see an easy "optimal" solution for this problem and one has to
> live with some "handwork".
>
>> It seems my question was formulated in a misleading way. It was not
>> about what -in1ef does or does not do, but rather about why the default
>> case.in1 for bulk Cs looks the way it does. I'm only rarely disappointed
>> by the case.in1 which is proposed by default -- bulk Cs is the
>> exception. When inspecting case.scf, it looks pretty obvious that there
>> should be a p-LO (fully occupied p-orbitals only 0.8 Ry below E_Fermi).
>> The small QTL-B warning is consistent with this. And the resulting E(V)
>> curve without p-LO is really noisy. Yet the default case.in1 has only
>> the valence p. That does not look right, or at least: not optimal.
>>
>> Stefaan
>>
>>
>>
>>> Am 11.02.2012 11:19, schrieb Stefaan Cottenier:
>>>>
>>>> When running a straightforward calculation for bcc-Cs (case.struct
>>>> pasted underneath) with the -in1ef switch, the following case.in1 is
>>>> generated:
>>>>
>>>> WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
>>>> 7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>>>> -.0792 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>>>> 2 -.0792 0.000 CONT 1
>>>> 2 -5.08 0.001 STOP 1
>>>> 0 -1.66 0.002 CONT 1
>>>> 0 -.0792 0.000 CONT 1
>>>> 1 -.0792 0.000 CONT 1
>>>> K-VECTORS FROM UNIT:4 -9.0 4.5 21 red emin/emax/nband
>>>>
>>>> There is only one linearization energy given for p-states (valence 6p).
>>>> The semi-core 5p is missing, although it is correctly given in
>>>> case.scf:
>>>>
>>>> :BAN00007: 7 -0.672053 -0.662419 1.00000000
>>>> :BAN00008: 8 -0.669460 -0.662395 1.00000000
>>>> :BAN00009: 9 -0.669324 -0.662351 1.00000000
>>>>
>>>> This leads to a small QTL-B value, which triggers a warning only, yet
>>>> which leads to intolerable scatter in the E(V) curve:
>>>>
>>>> QTL-B VALUE .EQ. 2.38282 in Band of energy -0.66932 ATOM= 1 L= 1
>>>>
>>>> Adding the missing semi-core linearization energy manually does solve
>>>> the problem. However, the fact that it is not put there automatically
>>>> probably is due to a small bug?
>>>>
>>>> Stefaan
>>>>
>>>>
>>>> bcc-Cs
>>>> B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m
>>>> MODE OF CALC=RELA unit=bohr
>>>> 11.602049 11.602049 11.602049 90.000000 90.000000 90.000000
>>>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>>> MULT= 1 ISPLIT= 2
>>>> Cs1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.
>>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>>> 0.0000000 1.0000000 0.0000000
>>>> 0.0000000 0.0000000 1.0000000
>>>> 0 NUMBER OF SYMMETRY OPERATIONS
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien