STOP
On Tue, 26 Dec, 2023, 2:30 am M Mohammadi,
wrote:
> how can i learn siesta from the biggening?
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence
>
Hello,
I want to unsubscribe from Siesta emails.
Kindly cancel my email address from subscription.
Thank you.
Regards,
Sunetra Das.
On Thu, 14 Sep, 2023, 1:30 am Andrei Postnikov, <
andrei.postni...@univ-lorraine.fr> wrote:
> Dear Diego,
>
> as your case is q=0 only, you ca
,
Sunetra Das.
l minima, you’ll find one or the other
> depending where you start from. What matters at the end
> is the actual minima (solutions), especially the one (ones) with
> lowest energy. But you have to ind them and for that you have
> to try different starting points.
>
> Emilio
&g
want to see how the local magnetic moment of the atoms in the doped
system changes with introduction of dopant atoms.
I have assumed the spins to be collinear.
Thank you.
Regards,
Sunetra Das.
.
Thank you.
Regards,
Sunetra Das
pse.dat
Description: Netscape Proxy Auto Config
Dear Saif,
I followed your instructions and have been able to achieve the stable
configuration of my system.
Thank you very much.
Regards,
Sunetra
On 2 July 2018 at 20:41, Sunetra Das wrote:
> Thank you very much for your kind help.
>
>
> On Mon 2 Jul, 2018, 1:32 AM sullah, wrot
les/Metodos/Basis/Energy-Shift/Energy-Shift.pdf
>
> Best,
>
> Em 28.06.2018 17:38, Sunetra Das escreveu:
>
> Thank you Saif,
> I will use tighter force convergence like you said.
>
> Regarding the other three parameters, i.e. ElectronicTemperature ,
> PAO.EnergyShift , an
5 eV
> PAO.SplitNorm 0.4), are you sure you need these values. Did you check the
> convergence wrt the different values of these parameters ( especially the
> EnergyShift and SplitNorm)?
>
> Best,
>
> Saif
>
> Em 27.06.2018 12:42, Sunetra Das escreveu:
>
> Hell
Hello again,
The system is getting stuck in a local minimum, it seems. How to bring the
system to global minimum?
Any help is highly appreciated.
Thanks in advance.
Sunetra.
On 25 June 2018 at 10:01, Sunetra Das wrote:
> Hello experts,
>
> I have been trying to optimize a 2D
with no negative frequencies.
Where can be the issue? I am using fully relativistic .psf files and
spin-polarization is on. Can basis set optimization be an issue?
Help please.
Regards,
Sunetra Das.
-conserving GGA
psedopotential files for the said two elements?
Or can anyone kindly share their input files for these two elements'
pseudopotentials?
Thanks in advance.
Regards,
Sunetra Das
53 GMT+02:00 Sunetra Das <sunetra.das...@gmail.com>:
>
>> Thank you every one for your help.
>>
>> All this time I have been using gnuplot utility code to calculate band
>> structures for spin-polarized systems but instead of getting two output
>> files, on
#2 0x7F00CB040CAF#3
0x40264E in ene2bxsf at eig2bxsf.f:159 (discriminator 2)Floating point
exception (core dumped)*
How to solve this error? Please help me in this regard.
Thank you in advance.
Regards,
Sunetra Das.
time accordingly to
calculate the bands for a specific spin, recompile and run the code
?
I am using 4.0 version of SIESTA.
Regards,
Sunetra Das.
On 1 May 2018 at 13:05, Nick Papior <nickpap...@gmail.com> wrote:
> As far as I know, all versions of siesta can plot the band structure
Dear fellow SIESTA users,
I would like to know if SIESTA can plot spin-polarized band structure of a
given system? In which of the latest version of the software can I find the
feature to draw spin-polarized band structure? Any help is highly
appreciated.
Thanks in advance.
Regards,
Sunetra Das
a
converged value? Should I carry out the convergence tests with
spin-polarization option turned off and turn it on only while calculating
bands, DOS and other properties?
Please help me in this regard. Thank YOu in advance.
Sunetra Das
Thank you Sir, for your kind help.
On 8 February 2018 at 10:51, Nick Papior <nickpap...@gmail.com> wrote:
> Dear Sunetra,
>
> You can try and set this variable:
>
> NaiveAuxiliaryCell true
>
> and sometimes this may help as well:
> FixAuxiliaryCell true
>
> 20
than naive one...Auxiliary
supercell needs to be larger than naive one...*
Can somebody please help me in this regard as to Which options to modify so
that this is solved?
Thank You.
Regards,
Sunetra Das.
. Here the
relative positioning of the Fermi level with the bands did change the
nature of the studied structure.
Where am I going wrong? If someone please elaborates this to me, I will be
thankful.
Regards,
Sunetra Das.
On 2 February 2018 at 11:23, Nick Papior <nickpap...@gmail.com>
. Is there any way to correct for this discrepancy?
The calculations have been performaned in GGA-PBE exchange correlation
functional as was done in published data.
Any suggestion is humbly appreciated.
Thankfully,
Sunetra Das.
then follow the links to:
>
> 5. Converging the simulations
>
> Exercise 4. Convergence of the simulation with respect the MeshCutoff.
> The egg box effect.
>
> Hope this helps,
>
> Best regards,
>
> Javier
>
>
> El 26 dic 2017, a las 4:32, Sunetra Das &l
have seen the term
'eggbox energy' in siesta output file after completion of a run, but
confused what to decipher from it.
Thanking you and awaiting a reply.
Warm regards and wishing you a happy new year in advance,
Sunetra Das.
On 25 December 2017 at 19:52, Andrei Postnikov <
andrei.postni...@u
. What does the error mean and how can it
be solved?
Thank you.
Respectfully,
Sunetra Das
--mpirun
noticed that process rank 2 with PID 0 on node loadbalancer exited on
signal 11 (Segmentation fault).*
Thank you in advance.
Sincerely,
Sunetra Das.
uggestion would be appreciated. Please help me in solving the issue.
Thank you in advance.
Regards,
Sunetra Das
Hello all,
Please pardon me my mistake, the version of siesta I am using for 'vibra'
is seista-3.0-b
Thank You.
Sincerely,
Sunetra Das
On 2 September 2017 at 10:39, Sunetra Das <sunetra.das...@gmail.com> wrote:
> Hello SIESTA users,
>
> I am using the vibra package of sie
come across such warnings, if it is at
all a warning to be worried about.
Any suggestion is highly appreciated.
Thank you.
Sunetra Das
the SIESTA output files for a supercell?
Any hints in this regard is highly appreciated.
Thank you in advance.
Sunetra Das
Dept. of Physics,
MMC College,
Kolkata,
India.
On 6 July 2017 at 01:40, Ritwik Vatsyayan <ritwikvatsya...@gmail.com> wrote:
> Dear
Dear Siesta users,
I am using a fully relativistic pseudopotential file for one of my
calculations. Is it absolutely essential that I keep the SpinPolarized
option to .true. ?
Thanks in advance.
Regards,
Sunetra Das.
GMT+03:00 <zhac...@gmail.com>:
>
>> Is there any physical reason why you think that the hexagonal symmetry
>> must preserve?
>>
>> Ruslan Zhachuk
>>
>> Sent from my iPhone
>>
>> On 14 апр. 2017 г., at 17:09, Sunetra Das <sunetra.das...@gm
as well as in
cell dimensions. Used the relaxed coordinates and cell dimensions to form
the supercell.
There is a parameter MD.MaxCGDispl which uses a default value of 0.2 Bohr.
Should I try playing with that ?
Thank you.
Regards,
Sunetra Das
,
Sunetra Das
Dear Berna,
The run terminated without any error. So there shouldn't be any such error
message in the log or output file.
Thank you.
Regards,
Sunetra Das.
On 16-Apr-2017 11:15 AM, "Sunetra Das" <sunetra.das...@gmail.com> wrote:
> Dear Zain,
>
> Thank you for yo
.fdf file.
Thank you.
Regards,
Sunetra Das.
Thank you Nick, (and also Alberto)
I have managed to install siesta-4.0 according to Alberto's instructions.
But now I am finding error while trying to run a job. I am using the same
.fdf and .psf file to run a structure relaxation job using the siesta-4.0
executable, as I had used in
'collect2: error: ld returned 1 exit
statusmake: *** [siesta] Error 1*
Kindly help me in this regard as I need to upgrade from my current siesta
version 3.2-pl-5.
Thanks in advance.
Sunetra Das
Dear forum members,
I am facing the following error message when trying to install
siesta-4.1-b2:
*sunetra@sunetra-Inspiron:~/Desktop/siesta-4.1-b2/Src$ ./configurebash:
./configure: No such file or
directorysunetra@sunetra-Inspiron:~/Desktop/siesta-4.1-b2/Src$ cp arch.make
Okay. Will update and let the forum know. Thank you.
--
SUNETRA DAS
Hello SIESTA users,
I am new to SIESTA and trying to calculate the phonon dispersion curves for
a given optimized structure using the VIBRA package included with the
original software. But every time I am running 'vibrator' it is showing me
runtime error as shown below:
*At line 618 of file
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