[Wien] compilation problems in the new pes module

[Peter Blaha]

As mentioned before, I looked into the code when the first problems were 
reported on the mailing list.

And yes, I saw many strange things (like the real*16, which is 
completely unnecessary; in fact this code could in principle even use 
single precision).

So I'm not too surprised by that and you should always check if the 
results make ense when comparing total and partial DOS and the PEW 
spectra (together with the printed cross sections).

Be careful with results with PES.



On 07/11/2018 11:49 AM, Pavel Ondračka wrote:
> On Wed, 2018-07-11 at 08:41 +0200, Peter Blaha wrote:
>> PES is for valence PES.
>> Ti 3s and 3p are "core" states (from the chemists point of view).
>>
>> You should specify the PDOS as I said before: Use
>>
>> configure_int
>>
>> total
>> 1 s,d
>> 2 s,p
>>
>> Regards
> 
> Thanks, it seems I misunderstood the terminology, e.g. in Wien2k
> context I understood "core" state as states which are defined in
> case.inc.
> 
> BTW even with the fixed DOS files, there are still some problems with
> gfortran. Besides the few unitialized variables as indicated earlier
> the biggest problems are with the quad-precision. Lot of the
> uninitialized values come from the fact that following code:
> 
> REAL*16,DIMENSION(1:5)  :: temp_data
> READ(4,*,IOSTAT=io)(temp_data(n),n=1,5)
> where the the file contains lines like this:
>   100.0000     42.75000       1.998000      0.1420000     -1.2199999E-06
> does not work, e.g. the values are read completely messed up:
> (gdb) print temp_data
> $6 = (0, 2.56176902595376107227e+2170, 2.01476099468585859245e+3117,
> -5.32047756928494954508e-2034, <invalid float value>)
> 
> IMO this should work (i.e. this is likely a gfortran problem).
> Surprisingly if I try to isolate this to a simple test case it works,
> so there is some subtle bug going on.
> 
> Converting the code to doubles fixes this particular case. But this is
> more of a workaround than a fix, I'll report when I have more idea what
> is going on, thanks for all the help.
> 
> Best regards
> Pavel
>   
>>
>> Am 10.07.2018 um 22:48 schrieb Pavel Ondračka:
>>> ---------- Původní e-mail ----------
>>> Od: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>>> Komu: wien at zeus.theochem.tuwien.ac.at
>>> Datum: 10. 7. 2018 22:01:12
>>> Předmět: Re: [Wien] compilation problems in the new pes module
>>>
>>>
>>>      I guess your case.int (and thus the dos files) is wrong.
>>>
>>>
>>> This is definitely possible ;-)
>>>
>>>      The output says:
>>>
>>>      Valence orbitals according to periodic table data:
>>>      Ti4s3d
>>>      O 2s2p
>>>
>>>
>>> What about the Ti 3s, and Ti 3d? I can see them in my DOS (around
>>> -55
>>> and -32eV as expected), are they too deep?
>>>
>>>
>>>      so we need the Ti 4s and 3d PDOS and O 2s,2p PDOS (and the
>>> total DOS)
>>>
>>>
>>> Thanks for the clarification, but I think I still quite don't get
>>> this.
>>> According to you comment I need only the total DOS, Ti4s dos, Ti3d
>>> dos,
>>> O2s dos and O2p dos?
>>>
>>> The userguide says "You need to generate the partial DOS for ALL
>>> atoms
>>> and ALL “chemical angular momenta” (eg. C-s and C-p; or Ti-s and
>>> Ti-d)
>>> using the tetra program. This is also not very clear since contrary
>>> to
>>> your comment it does not speak about the total DOS at all. And its
>>> also
>>> not very clear to me if the "generate the partial DOS for ALL
>>> atoms"
>>> belongs to the rest of the sentence, i.e. if I need also the O-
>>> total dos
>>> and Ti-total dos in addition to the O-s, O-p, Ti-s, Ti-d?
>>>
>>>
>>> Would you be so kind to share some example case as I believe it
>>> might
>>> save some further explanation?
>>>
>>> BTW can the [Bagheri and Blaha 2018] manuscript be already
>>> accessed
>>> somewhere?
>>>
>>>
>>> Best regards
>>>
>>> Pavel Ondračka
>>>
>>>
>>>
>>>
>>>      You always have to define the "chemical valence orbitals", but
>>> not all
>>>      possible PDOS.
>>>
>>>
>>>
>>>
>>>
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>>>
>>
>>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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