[Wien] bug for Cs LO ?

[Peter Blaha]

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
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>>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671