[Wien] bug for Cs LO ?

[Stefaan Cottenier]

> The -in1ef switch does not "add" any LOs by itself. Actually, it is the
> default behavior anyway, although using this switch will rewrite
> case.in1, the results are identical to the defaults (since "0.3" will be
> replaced by EF-0.2 automatically).
>
> In the Cs case, you can use -in1new 1 and this will add a p-LO

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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>