Dear Marcos,
Do you have an example of an arch.make file using Intel compilers (any version)
and -ipo? I haven't had much luck getting that to work, even with older
versions of ifort. Specifically, if I add -ipo to FCFLAGS for ifort 10.0.x or
10.1.x, configure crashes with the following error:
>
> i tried changing the lattice vectors to a
>
100 0 0
0100 0
0 0 100
and other higher values but still the alloc error persists
however if run the simulation for low samples like 10 it runs fine
and if i increase to about 700 it shows out of memory
so is this too an out of memory e
Hi, everyone!
I managed to plot the charge density distribution, from rho2xsf and
xcrysden. The generated file *.XSF seems to be only charge density at a rank
of grids, but without the positions of these grids. How to read the charge
value at a given (x, y, z).
I will be really appreciate
Dear Marcos,
Thank you very much!
I will follow your advice on the compilation.
PS: Yes, I am using the intel mkl, compiling with ifort.
Thank you again!
Best wishes!
Yours sincerely,
leila
发件人: Marcos Veríssimo Alves [mailto:marcos.verissimo.al...@gmail.com]
发送时间: 2010年9月8日 19:
Hi Marcos,
Reading your suggestions for compiling SIESTA reminded me of a question I'd
meant to ask at one point. In one of your messages about compiling SIESTA with
ifort and MKL ( http://www.mail-archive.com/siesta-l@uam.es/msg01702.html ) you
include an example arch.make file that links to a
Hi everyone,
I am a new user. I have some related questions on SIESTA executive program
First, If you use COOP.write .true. the siesta program will omit the pdos block
calculation. I saw it because I could not find the systemname.pdos after the
convergence.
Second, I think I got something wrong
Hi everyone,
I'm interested in calculating the infrared transition intensity (and LO/TO)
splitting of some phonons. The SIESTA manual says that there is a version of
the Vibra utility that has these features (provided you calculate the Born
effective charges along with force constants). There i
Dear Deepak,
For the input file you sent there is something wrong with the lattice
vectors.
LatticeConstant 2.46 Ang
%block LatticeVectors
2.130 1.230 0.000
2.130 -1.230 0.000
0.000 0.000 0.000
%endblock LatticeVectors
First the third one is zero, meaning you don't have any periodi
Dear all,
These days I am trying to use the Denchar program. It seems that the program
can only deal with the orthogonal crystal vector.
So if I want to plot the wavefuction of the non-orthogonal lattice vectors
based system, how can I do this?
Best regards,
Shizheng Wen
2010/5/31 Jackie Wan
>
It is available in Siesta 3. Unless you have specific reasons, I'd advice
you to upgrade your current version.
Check my separate mail for the COOP utility.
Nicolas
2010/9/9 Gregorio García Moreno
> Sincerely, Thank for your answer.
> However, I have been searching in my SIESTA/Util directory,
Sincerely, Thank for your answer.
However, I have been searching in my SIESTA/Util directory, but I have
not seen any program called COOP o similar.
Can you send me the program so I compile it in my computer?
Thanks
Gregorio
El 09/09/2010 12:44, Nicolas Leconte escribió:
Hello Gregorio,
A Mu
Hello Gregorio,
A Mulliken analysis is a charge integration method (not a very accurate one
though, as it is basis-dependent). Don't put to much fate in its absolute
values. Bader, Hirschfeld or Voronoi analyses are more accurate. Several
topics on the mailing list already discuss this.
A COHP/CO
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