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-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha
<pbl...@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.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
