l/wien/attachments/20110414/89219fd5/attachment.htm>
you need the radius in denominator. For this you have to put the negative
integer in RINDEX.
Regards Pavel Novak
On Wed, 13 Apr 2011, gimbert at cemes.fr wrote:
> Dear Pavel Novak, dear Peter Blaha,
>
> I thank you for your replies to my message.
>
> Concerning the difference between spin momen
Dear W2K users,
I encountered the same problem as William-Fernando with Linux SUSE 11.3.
I had SUSE 11.1 and Wien2k 10.1 compiled using IFC 11.1 and MKL 10.2. I that
case everything worked fine, however, after having upgraded to SUSE 11.3 I
got the same error message (same dynamic library) when
Dear Pavel Novak,
Thank you again for your response.
I had a look in the subroutine radint.f and I wonder if there are not
problems inside it because it seems to be inconsistent with Table II
of the document 'Calculation of hyperfine field in Wien2k, Technical
report' which you wrote in 200
In neither case have you provided us with sufficient information, so
all we can do is guess. Several steps to take:
a) Do "ldd $WIENROOT/lapw0" and check if the code is linked to the
11.1 ifort libraries and not others
b) Compile with the Intel static flag turned on (-i-static). I
recommend always
Dear Wien2k users and developers,
I am curious whether it is possible to extract piezoelectric properties (e.g.,
derivative of polarization with respect to strain) using Wien2k? It seems that
there is no such a functionality documented in the UG, but maybe there some
indirect ways. Ideally, it
No, the Berry phase approach is not implemented.
However, you may create a supercell (or better a slab) and apply an
external electric filed (zig-zag).
Am 14.04.2011 16:17, schrieb Oleg Rubel:
> Dear Wien2k users and developers,
>
> I am curious whether it is possible to extract piezoelectric pro
Dear WIEN2K experts,
I would greatly appreciate your advice on the following subject.
I am studying a magnetic impurity in silicon, and to get a correct band
gap for Si matrix, I am trying to use MBJ potential. My impurity is
ionic, and I need to do a charged cell calculation. With PBE everythin
Dear Dr. Blaha, thank you for the reply.
> No, the Berry phase approach is not implemented.
Would that be a useful extension? Is it possible to expect developers' support
while working on implementation of this functionality? In would be nice to have
that option in Wien2k since major PW package
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