[Wien] DOS spin polarized in WIEN2k-14.2

[Peter Blaha]

Thank's for the report.

I guess a problem can only occur, when you select a negative number for 
the upper energy of the DOS (calculated by tetra and specified in case.int).

Anyway, I changed these EE variables to -99999.d0 to remove this 
(unlikely) problem.

Regards

On 03/19/2015 05:57 AM, Gavin Abo wrote:
> I think that I can confirm this problem in WIEN2k 14.2 and probably
> older versions too. It seems to happen when ymax is left as an empty
> field.  I think the problem comes from how the fmax program (fmax.f in
> SRC_trig) tries to find ymax.  On line 21 in fmax.f, it seems like it
> wants to loop from the minimum to maximum x value (i.e., energy) and
> check y values (i.e., DOS values) to see if it is ymax.  However, since
> the ee variable is set to 0, it probably never starts at the minimum x
> value where ymax might exist.  A quick, but possibly sloppy, fix would
> probably be to set the ee variable to a large negative energy value
> (like -999999).
>
> A similar problem might also exist for Pinver.f in SRC_trig, which it
> looks like is used to find ymin when plotting both spins at once with
> neg spin-dn.
>
> On 3/18/2015 5:48 PM, delamora wrote:
>> Dear Professor Blaha,
>>          I did not answer your mail since you put an earlier date, 20
>> oct 2014, and I did not see it.
>>
>>          I do not know what is happening to my WIEN2k, here is the Fe3O4
>> DOS-Fe3O4-up   "Do you want to plot both spins at once: YES   with neg
>> spin-dn DOS: YES"
>> DOS-Fe3O4-up-dn   "Do you want to plot both spins at once: YES   with
>> neg spin-dn DOS: NO"
>>
>> DOS-Fe3O4  I edit ":dos2"
>> ________________________________________
>> De: wien-bounces at zeus.theochem.tuwien.ac.at
>> <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha
>> <pblaha at theochem.tuwien.ac.at>
>> Enviado: lunes, 20 de octubre de 2014 02:39 a. m.
>> Para: A Mailing list for WIEN2k users
>> Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2
>>
>> I cannot verify this, neither using w2web or on the command line using
>> dosplot2.
>>
>>
>> If you have empty fields for xmin/max and ymin/max is scales
>> automatically.
>>
>> For dosplot2 there is a    dosplot.ini   file which is used by default
>> if it is present (dosplot2 -h)
>>
>>
>> On 10/19/2014 05:00 PM, delamora wrote:
>>> Dear WIEN2k users;
>>>
>>>       I am using the 14.2 version and I am doing spin polarized
>>> calculation and when I want to plot
>>>
>>>
>>> 'simple' DOS (without 'both spins at once')
>>>
>>>       I get a plot with the energy axis limits normal, but the DOS axis
>>> is [0:1]
>>>
>>>
>>> both spins DOS (without neg spin-dn DOS)
>>>
>>>       it is 'the same' that is, the same limits, and both plots, up
>>> and dn, are shown
>>>
>>>
>>> both spins DOS with neg spin-dn DOS
>>>
>>>       I get both axes, energy and DOS with [-1:1], and the the DOS-dn is
>>> not shown.
>>>
>>>
>>> Now, if I edit the ':dos2' everything is OK.
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-- 

                                       P.Blaha
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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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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