cd /home/anupriya/WIEN2k/antio2-6;init_lapw;run_lapw -ec 0.0001 -NI
The antio2-6.inm should have been created by init_lapw, if using the
terminal, did you run it?
If using w2web (which was very helpful when I first began using WEIN2k),
that should be created during "initialize calc." when
Dear Wien2k users,
I have generated the anatase (tetragonal) TiO2 structure with lattice
parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional
atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O
(0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123;
​dear users
I suppose to run Mn2NiGa heusler compound. I have a problem in determination of
Energy cut-off in l-start step. I have a doubt to set Energy cut-off to -6 Ry
or -7.5 Ry. Actually charge leakage and atomic energy of Mn and Ni are not
very Sensitive to choosing of -6 Ry or -7.5.In
Leave E-cut at -6.0 Ry.
A charge leakage of 0.0001 is not a problem, but treating these states
at -7.5 Ry as valence requires huge RKmax for convergence and still
neglects spin-orbit coupling, which is sizable as you can see from the
energy difference of 3P* and 3p
On 07/06/2015 03:27 PM,
Hi,
I would like to know more about the external e-field parameter that can
be included in the potential. The manual seems to indicate that the
field is always parallel to the c axis. Did I understand this right?
Does this also apply in case I want to use it for a triclinic compound
with oblique
For sure the field is added along the z-direction.
I'm not sure about the consequences with a triclinic structure.
In any case, please remember that the field is added as a zig-zag potential.
Thus it does not make sense to add it to a normal unit cell, but one
should either have a slab
I've unsubscribed you.
PS: If somebody is using the code in your group, he should subscribe to
keep up to date about bug reports, new versions,...
Otherwise I fully understand: there are many mails
Am 21.05.2011 01:50, schrieb Renata Wentzcovitch:
Dear Peter,
the number of e-mails I
Dear Peter,
the number of e-mails I receive from Wien2k users has become overwhelming.
Is there a way for me to stop receiving these daily mails?
Cheers--Renata
--
Renata M. Wentzcovitch
Professor of Materials Science and
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