Hi all users
I have question related iwtj Phonon 6.15 in wien2k. To calculated phonon
properties of materials ı am using Phonon 6.15 sofware program and this
program requested .hff file which is created by Wien2k or other program.
after obtanin supercell (*.d45) file from phonon 6.15 we are using
In the init_phonon_lapw script file, can you see if it fixes your
problem by changing the first line from
Perhaps it behaves differently on other systems (with different csh
versions), but csh version 20110502-2ub in 64 bit Ubuntu 14.04 LTS seems
to not be
Respected Wien2k Users.
I plotted DOS of d-orbital of Fe in the perovskite structure (BiFeO3)
within TB-mBJ and LDA+U. The TDOS of TB-mBJ gives delocalization nature
for d-Fe, whereas localization nature within LDA+U which is described
experimental XPS graph nicely. Furthermore the estimated band
Thank you very much for your swift and simple response and please apologize
me for taking forever to thank you!
On Fri, Jul 1, 2016 at 7:05 PM, Maciej Polak
> Dear Niraj,
> I don't see a simple way of writing them as decimals. However, you can
Dear Wien2k community,
I am calculating a compound with H atoms. Due to this, I used RKmax =
3.0 as recommended in the Wien2k homepage.
The calculating run without a problem, but I got :
:WARN : WARNING: RKmax reduced due to NMATMAX
In $WIENROOT/SRC_lpaw1/param.inc I have
Thank you for your response.
In fact, I am using only one k-point with in a 36 processors MPI
calculation. In this case, I should have the matrix size limited to 13000
(NMATMAX) x sqrt(36) = 78000, but I am getting "MATRIX SIZE" = 55150. What
am I still missing ? Is NMATMAX
0K ! Now it is clear !
Thank you very much !
All the best,
2016-07-12 15:35 GMT-03:00 Maciej Polak :
> Everything is OK, that only means that you have a complex calculation, in
> which case the NMATMAX is in addition reduced by sqrt(2), so
Everything is OK, that only means that you have a complex calculation,
in which case the NMATMAX is in addition reduced by sqrt(2), so you have
13000*sqrt(36/2)=55154. You should read the users guide, its all there
Try 64 cores.
On 07/12/2016 08:26 PM,
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