[Wien] WIEN2k_16

[delamora]

In the initialization;
-----------------
This is in general the recommended way of initialization (except for antiferromagnets, supercells and slabs).
Specify RKMAX and K-mesh, adopted to your problem.


adopted => adapted

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: jueves, 15 de diciembre de 2016 01:29:56 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k_16



It is me again,
in the initialization instead of having the steps in BOLD
-------------
next is setrmt
next is nn

It has this structure;
----------
[1m next is setrmt (B
[1m next is nn (B


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Now I was able to compile and run WIEN2k-16.1

But I found in the initialize calculation that it starts with;

--------------

[1m next is setrmt (B
[1m next is nn (B
specify nn-bondlength factor
---------------

and it finishes with;
----------------
-----> new Na-2.in0 generated
[1m init_lapw finished ok (B
-------------

this seems strange, but does not give a problem

Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: jueves, 15 de diciembre de 2016 12:28:36 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] WIEN2k_16


Thank you very much


Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Martin Kroeker <martin at ruby.chemie.uni-freiburg.de>
Enviado: jueves, 15 de diciembre de 2016 01:58:58 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] WIEN2k_16

> cut: los campos y posiciones se numeran a partir de 1
This was discussed here barely two days ago - see messages titled
"Wien2k 15 siteconfig_lapw error" (and get the corrected
siteconfig_lapw script from the download page)
--
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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