just increase the maxb parameter in gnubands.f and recompile
ciao
RG
On 02/13/2014 09:02 AM, Dr. Amar Bahadur wrote:
Dear users,
While applying command;
amar@amar-Inspiron-660s:~/ppt$ *gnubands < Si.bands | tee band.out*
STOP Dimensions in gnubands too small
Hi,
I just wish to note that in all the cases I have treated SIESTA produces
band gaps much larger than
plane-wave codes.
For example SiO2 LDA band gap is about 7eV in SIESTA and 5.5eV in ESPRESSO.
Maybe this is related to the SIESTA method itself, or to a non-trivial
choice of the basis set.
Hi,
I just wish to note that in all the cases I have treated SIESTA produces
band gaps much larger than other
plane-wave codes.
For example SiO2 LDA band gap is about 7eV in SIESTA and 5.5eV in ESPRESSO.
Maybe this is related to the SIESTA method itself, or to a non-trivial
choice of the basis
Hello everybody,
I was trying to take advantage from the NumberOfEigenstates flag during a
relaxation, as suggested in the manual, but changing it seem to have no effect
at all. For example, the number of orbitals is the same unregarding the
NumberOfEigenstates.
So, what the NumberOfEigenstate
Dear Amar,
you have to increase the maxb variable in gnubands.f and recompile
best,
Roberto
On 02 March 2013, "Dr. Amar Bahadur" wrote:
> Dear Siesta users,
>I run the attached agnr.fdf file for 26 atoms in
> SIESTA. I converted the obtained *AGNR.bands* file into
Dear Camps,
since no spin-exchange is provided, optical transitions must conserve the spin.
if you don't need the information of spin, you can simply sum e2.dat.spin1 and
e2.dat.spin2
in order to get the total e2.
By the way, I agree with you that in many cases there's no advantage in
splitti
now:
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta:1 -322856.6086 -321897.4955 -321897.4955 4.3754 -4.6544
siesta:2 -369482.8872 -321593.2662 -321606.9558 -3.9240
siesta:3 -322892.9701 -321981.8400 -322024.9239 6.9204 -5.5319
siesta:
in one word, no
ciao
RG
On 11/12/2012 02:23, ?? wrote:
Hi, All Siesta Users
Has the Spin-orbit interaction been implemented in Siesta code?
Than you.
Fei Mao
Beijing Normal University
Dear,
it is possible to calculate the energy dependent dielectric function at q=0 by
using the optical flag in the input.fdf
Then the static dielectric constant is given by the real part of the dielectric
function at zero energy.
This method suffer of the RPA+dipole approximation, so it is not e
I was wondering if the possibility of using one single diagonalization
for each scf step may be applicable to the siesta method:
http://dx.doi.org/10.1103/PhysRevB.86.174308
"Here we show how to avoid a major computational bottleneck: the
self-consistent-field optimization prior to force calcu
Dear all,
since I got no answer I whish to punctualize that I do not expect to be served:
if you give me indications on how to improve the code I may try to do the job.
Hopefully.
cheers,
RG
On Tue 13 Nov 2012, Roberto Guerra wrote:
> Dear all,
>
> every time I try to make u
Dear all,
every time I try to make use of the optical routine of siesta I'm impressed by
its crawling. If a single scf cycle takes 1 hour, the optical calculation took
30.9 days!
This is the opposite of what happens in plane-wave codes, where the proportion
of scf-vs-optical time consumption is
Hi Longhua,
I'm also trying to make siesta-ldau working, but it seems that the code is
quite experimental and not really optimized.
In my case it works only in serial mode and it takes much longer to converge.
You may try to set:
DM.NumberPulay10
MeshCutoff300.0 Ry
DM.MixingW
al with different
> left/right electrode problems.
>
> Yun-Peng
>
> On 11/23/2011 05:48 PM, Roberto Guerra wrote:
> > Hello,
> >
> > I cannot figure out what's the correct way of setting up the
> > scattering region in the case of electrodes made by diffe
Hello,
I cannot figure out what's the correct way of setting up the scattering
region in the case of electrodes made by different materials. After I do
the calculation for the left and right electrodes, I build the system
with left+scat+right regions. The problem is that in defining the cell
Hello,
I cannot reach the siesta website anymore. I used to use this address:
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
Is it changed?
Roberto
On gio 09 giu 2011, Руслан Жачук wrote:
> Dear Siesta users,
>
> in siesta mailing list sometimes the Denchar files with extensions .REAL
> .IMAG .MOD .PHASE are mentioned.
> See, for example,
> ftp://ftp.science.ru.nl/pub/tcm/ma.akhukov/Graphene/100x100x01.fdf/dench
> ar-kmk/
>
> Can somebody
See equation 2.8 in Rev. Mod. Phys. 74, 601 (2002)
RG
On 01/04/2011 14:18, Abhishek Sharma wrote:
Dear All
I want to know that which theory is used by siesta to calculate optical
properties? Please give me any tutorial in which optical property of any
system has been calculated.
ical calculations on systems with up to 1300 atoms (PVDF
adsorbing onto Ag (30 atoms) on 64 cores. Including all bands and sampling
a 1x1x1 optical mesh the calculations took 7 days.
Chris
On 21 March 2011 03:59, Roberto Guerra wrote:
Hello,
I'm working on a quite large system (Si, O, ~10
Hello,
I'm working on a quite large system (Si, O, ~1000 atoms in total) and it
relaxed quite well on 64 opteron cpus. At the end I wish to evaluate the
optical absorption (epsimg) but it takes forever for this computation:
could not complete in 24 hours. As far as I know this calculation shou
Hello,
I wish calculate the inverse participation ratio on a generic system using
siesta.
here is the formula:
http://img138.imageshack.us/i/ipr.png
where "i" is the index of the volume element. Basically it gives a measure
of the localization of the state n.
What do you think is the best way
Hello,
I wish calculate the inverse participation ratio on a generic system using
siesta.
here is the formula:
http://img138.imageshack.us/i/ipr.png
where "i" is the index of the volume element.
What do you think is the best way to code such a thing? As a separate program
or together with sie
med between occupied-unoccupied
bands, and therefore at the end also "intraband" transitions become
considered. Right?
Roberto
> Marton
>
> --
> PhD student
> Department of Atomic Physics
> Budapest University of Technology and Economics
>
> On Tue, Mar 8, 2011 at
Hello,
noone of the developers is interested in such a fundamental issue? It may
be a bug...
RG
On Mon 07 Mar 2011, you wrote:
> Dear all,
>
> I repeated the calculation using a 2x2x2 grid (input file attached). The
> result is the same. This is not surprising, since the problem is not
> rela
Dear all,
I repeated the calculation using a 2x2x2 grid (input file attached). The
result is the same. This is not surprising, since the problem is not related,
in my opinion, to the calculation accuracy (also, the calculation at the gamma
point should be reasonable for an amorphous system).
I
Karim,
thank you for the suggestions, I'll try tomorrow and let you know.
R
In date 4/3/11 18:40:44, karim rezouali wrote:
> Roberto,
>
> The band structure appears not to be totally correct. Seeing your input
> file systlab.fdf, I realized that this curve is obtained under the gamma
> point.ap
Hi Andrei,
I plotted only few bands at the band-edges: there was so many bands that the
gap was barely visible, so I had to zoom the plot to measure it.
In attachment the DOS plotted around the Fermi energy.
R
In date 4/3/11 16:00:14, apost...@uni-osnabrueck.de wrote:
> > Indirect (band struc
owever it can provide trend
> > in variation of band gap for different systems.
> >
> > Abhishek Sharma
> >
> > On Fri, Mar 4, 2011 at 7:31 PM, Roberto Guerra >
> > <mailto:robgue...@unimore.it>> wrote:
> > Hello,
> >
> &g
Indirect (band structure attached)
R
In date 4/3/11 15:23:46, karim rezouali wrote:
> Dear,
>
> Is the material under study (ie, bulk amorphous silicon) has a direct
> electronic gap or not?
>
> Karim
>
>
> Hello,
>
> I calculated the band structure of bulk amorphous silicon (64 atoms
> tet
od to obtain band structure than always remember a
> concept that DFT underestimate band gap, however it can provide trend in
> variation of band gap for different systems.
>
> Abhishek Sharma
>
> On Fri, Mar 4, 2011 at 7:31 PM, Roberto Guerra wrote:
> > Hello,
> >
>
Hello,
I calculated the band structure of bulk amorphous silicon (64 atoms
tetrahedrically coordinated). I found an HOMO-LUMO band gap of about 0.7 eV.
Then I performed the OpticalCalculation, but I have that the resulting
imaginary dielectric function has a peak at E<0.7. How is this possible?
Ry ---
> version reportnote
> siesta-trunk-339 failedcygwin 1.7.5-1 + g95
> 0.92 serial compiling
> siesta-3.0-bfailedcygwin 1.7.5-1 +
> g95 0.92 serial compiling
> siesta-3.0-rc
On gio 28 ott 2010, kuilin lu wrote:
> Dear Roberto,
>
> " WARNING: Minimum split_norm parameter: 0.07713. Will not be able to
> generate orbital with split_norm = 0.07500
>
> See manual for new split options"
>
> --> may I ask which Si.psf are you using?. Both Tests\Pseudos\Si.psf
> and Exam
wrote:
> Dear Roberto Guerra,
>
> "Optical: Number of bands = 26"
> --> are you running the Si example? The example has 2 Si atom
> with DZP basis set. If you use DZP basis set, the maximum number of
> possible band for the example is 26, since eac
Dear all,
I solved using the cutting-planes feature of vmd (that nicely reads
cube and xsf files) by defining six cutting planes from the lattice
vectors. Here is the script I made for this purpose:
#!/bin/bash
if [ "$1" == "" ]; then LABEL="siesta" ; else LABEL="$1"; fi
head -3 ${LABEL}.STRUCT
Hi,
I cannot find a way to increase the number of states involved in the
calculation of the dielectric function: no matter on the input it says
Optical: Number of bands = 26
I tried increasing MeshCutoff, NumberOfEigenStates, Optical.NumberOfBands,
but it's stuck at 26. Any ideas
Dear Andrei,
thank you very much for the reply. Below I commented the points you arised.
In data 22/10/10 13:44:04, apost...@uni-osnabrueck.de ha scritto:
> Dear Roberto,
> it seems (please correct if I am wrong) that the cube format
> is intended to describe finite system a priori, so there is
>
Hi,
I couldn't figure out how to generate the cube files within the boundaries
defined by my lattice vectors:
%block LatticeVectors
20.804198 -0.109425 -0.024170
-0.109478 20.785394 -0.082819
-0.024133 -0.083005 20.788121
%endblock LatticeVectors
The system i
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