dear saswata,
gnubands comes with SIESTA, compile file gnubands.f in Utils
directory. xmgrace is not a part of SIESTA, but a free program called
grace, available from the web. it comes with many linux distros, I
have it as a part of my Fedora.
On 27/03/07, Saswata Bhattacharya <[EMAIL PROTECTED]>
dear friends,
i want to know whether gnubands and xmgrace are two software packages that
comes with SIESTA package or not?I have installed SIESTA and it is running
nicely but there i dont get access of the software gnubands and xmgrace.mostly
i have read that to convert .bands file to .dat fil
Vasilii
FDF is an independent package on itself developed by
Alberto Garcia and Jose M. Soler.
If you take a look at the fdf directory within the Src dir
of the siesta distribution, you'll get a feel of how to use it,
with some sample fortran files.
In addition you may want to check Util/SiestaS
Dear all, especially, the developers,
Could someone briefly explain to me how to work with the FDF format? I'd
like to use SIESTA as an external subroutine (I want to implement some
simple form of metadynamics), and it seems a nice idea to make the driver
program compatible with FDF.
Best regard
If your system is not too large, I'd advise that you determine the relaxed
lattice constants from a series of fixed-cell calculations, especially if
the system is more or less symmetrical. Although your stresses seem quite
low to me, I think that the only way to improve them might be, indeed, to
l
Hello SIESTA users
Does any one has good PS and optimized Basis of Vanadium.
I will be verythnkful if some one share it.
Mic.
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Dear Gali Ádám:
I also found the 'routine' of 'GeometryConstraints' in the manual. But
it's too brief for me to use it. Would you mind send me some detail
information about this trick?
2007/3/27, [EMAIL PROTECTED] <[EMAIL PROTECTED]>:
Dear Yong Liu,
The symmetry is NOT included basically
Dear Yurko Natanzon,
Thank you for your answers, but I'm afraid that it do not work. I have done
some calculation as you said. The fdf and output files are attached. For
test purpose, the precision of the calculation is very low and only 2 CG
steps are performed. After relaxation, the position of
Dear Yong Liu,
The symmetry is NOT included basically in SIESTA. In some simple cases you
can use some tricks in which you can still conserve the symmetry during
relaxation (using fixed fractional coordinates, etc).
In your case these tricks may not work. What you can still do is to use
th
Dear Yong Liu,
As far as I understood you want to keep a=b!=c and angles 90, 90 ,90
after relaxation, don't you? Then you don't need any geometry
constraints, just make variablecell=true calculations. To my
experience, the angles will not change or change a little (in my case
smth like 89.999). Th
Dear all:
I'd like to apply a restrict geometry optimization considering the
symmetry of the system, but from the manual I do not find the useful
parameters. For instance, How can I fully optimize tetragonal PbTiO3 (P4mm,
No.99) which has a=b!=c, Pb(0,0,x1), Ti(0.5,0.5,x2),O1(0,0.5,x3),O2(0.5
Dear siesters,
I'm thinking on increasing the accuracy of calculating elastic
constants (i'm interested in shear ones but it doesn't matter). First
I relax a lattice to get a stress tensor zero, and then make
deformations to get a new stress tensor and calculate elastic
constants. But in fact the
Dear All,
As I was trying to carry out the test run in the parallel mode
for BaTiO3 as given in the Test file of SIESTA, I encounter the
following errors:
.
* Maximum dynamic memory allocated =29 MB
Error in Cholesky factorisation in cdiag
Stopping Program from Node:0
Error in
Thank you!
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