es.
zgesv is a lapack routine.
Kind regards Nick
2012/11/20 liuyunlong0902
Dear Nick,
Thanks for your kind help! I have solved this problem, but some other
errors emerged when 'ifort -transiesta' was going on:
-
m_ts_aux_rout.o:
rsion.
Kind regards Nick
2012/11/19 liuyunlong0902
Dear Nick,
Thanks for your help and sorry for not finding the similar question. I
have compiled the siesta successfully, but another error emerges in transiesta
compilation, I have no idea about this:
--
fortcom:
er, it can be fixed by removing the
index of the lefthand side pointer assignment
c(1:Npol) => contour(1:Npol)
should be
c => contour(1:Npol)
etc. for the 3 following assignments...
Kind regards Nick
2012/11/19 liuyunlong0902
Dear all,
I was trying to install the siesta-t
Dear all,
I was trying to install the siesta-trunk-424 version recently. Some
error occured when I used the arch.make file to compile, but the same *.make
file can compile the siesta-trunk-421 successfully. I attached the error
information and *.make file, would anyone help me?
Best
diagnose the problem. I would double-check that you're using the correct syntax
for the "WaveFuncKPoints" fdf block by examining the source core for the
initwave and wwave subroutines.
There is no substitute for reading the source code :)
On Wed, Nov 7, 2012 at 11:34 AM, liuyunl
it again.
Best,
On Mon, Nov 5, 2012 at 6:15 AM, liuyunlong0902 wrote:
Dear all,
I have difficulty in post-processing the energy band. When the generated
'*.bands' file is handled by 'gnubands', warning is that 'Dimensions in
gnubands too small'. Would anyone help
Dear all,
I have difficulty in post-processing the energy band. When the generated
'*.bands' file is handled by 'gnubands', warning is that 'Dimensions in
gnubands too small'. Would anyone help me solve the problem?
Regards,
---
Liu
Hi All,
When we use Siesta to calculate the energyband, the output file contains
the following information:
# GNUBANDS: Utility for SIESTA to transform bands output into Gnuplot format
#
#
Dear all,
For calculating some band structure, the psf of Ga, P and As in GGA or LDA
are needed in my calculation, Could anyone help me? Thanks!
Best Regards
--
Y. Liu
Hi everybody,
I would like the psf file of Ti (22), would anyone send it to me?
Thanks in advance.
--
Liu
Dear Postnikov,
Thanks for your help ! As your advice, I changed the supercell (3 3 0)
into (4 4 0), however, new problem occured. I tried many parameters, but there
was always the same error:
"+ Segmentation fault "
I don't konw what this error means and how to eliminat
Dear All,
In this case, the spin orbit interaction is 0 for x, 0 for y and 2 for z for
every atom.
I have tried to open the SpinPolarized gate but there is little difference.
Then I tried to open the NonCollinearSpin gate and set the DM.InitSpin as I
said, but it stopped when writing coo
Dear All,
I want to plot the phonon spectrum of graphene-BN structure, but there
are some warnings for Gamma calculations:
NOTE: orbital pair 1 952 (at least) is multiply
connected.
NOTE: Harmless for Gamma calculations, except if a COHP
ana
Dear all,
I just want to draw thephonon spectrum of graphene, but there is always
something wrong with the 'fcbuild' file about the 'supercell' numbers. So I
want to know how to open up this file and check out the program.
Thank you.
--
Yunlong Liu
Institute of Microelectronics
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