[SIESTA-L] Convergence

Dear all siesta user, How do I know if my molecular dynamics simulation is converging or not?

[SIESTA-L] Spin Orbit Coupling

Can anyone provide me the SIESTA code where the Spin Orbit coupling is considered.

[SIESTA-L] Fwd: Convergence

-- Forwarded message -- From: Suman Chowdhury Date: Thu, Dec 19, 2013 at 12:10 PM Subject: Convergence To: siesta-l@uam.es Dear all siesta user, How do I know if my molecular dynamics simulation is converging or not?

[SIESTA-L] Graphene Band Lines

Dear all. Can anyone provide me the correct band lines of a hexagonal lattice (like graphene,silicene,germanene,stanene etc. sheet (not in terms of reciprocal lattice vectors)

[SIESTA-L] Elastic Constant

Dear all, How all the elastic constants can be calculated by using SIESTA?

[SIESTA-L] atoms

Dear all, what is the typical number of atoms one should use for publishable results using SIESTA?

Re: [SIESTA-L] atoms

-- > *Abraham Hmiel* > Katherine Belz Groves Fellow in Nanoscience > Xue Group, SUNY College of Nanoscale Science and Engineering > http://abehmiel.net/about > > On Fri, Jan 24, 2014 at 8:21 AM, Suman Chowdhury < > sumanchowdhur...@gmail.com> wrote: > >> Dear all, >> what is the typical number of atoms one should use for publishable >> results using SIESTA? >> > > > >

[SIESTA-L] Pseudo

Dear all, How reliable are the pseudo potentials given in the siesta website?

[SIESTA-L] Nanodisks

Dear all, How do I calculate the electronic structure of graphene nano disks which do not have any boundary condition by siesta? -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

Re: [SIESTA-L] Nanodisks

ic leads or make the discs periodic to > obtain the band structure of your system. > > > > Dr S Bailey > > Department of Physics > > Lancaster University UK > > Email: s.bai...@lancaster.ac.uk > > Tel: +441524592844 > > > > *From:* siesta-l-req

Re: [SIESTA-L] Nanodisks

le as you change your > lattice coordinates. > > > []'s, > > @mps > > > On Fri, Feb 7, 2014 at 1:54 PM, Suman Chowdhury < > sumanchowdhur...@gmail.com> wrote: > >> Thanks to all.Can you tell me how I put "fake boundary condition" i.e. >&

[SIESTA-L] Energy window in siesta

Dear all, When I calculate the optical properties of any system in SIESTA, the imaginary part of the di electric constant which it gives as an output, the difference between any two successive energy is always found to be constant (0.01979).How can I change this energy window. -- *Junior r

[SIESTA-L] Band Structure

Dear all, To plot the band structure which is to be set true, WriteBands or WriteKBands or both. -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

Re: [SIESTA-L] Band Structure

014 at 3:51 PM, Mostafa Shabani < > mostafa.nanophys...@gmail.com> wrote: > >> WriteBands T >> >> >> >> On Thu, Feb 20, 2014 at 8:18 PM, Suman Chowdhury < >> sumanchowdhur...@gmail.com> wrote: >

[SIESTA-L] Band Structure

Dear all, How can I get a good band structure when my unit cell is large? -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] Magnetism from Charge Density

Dear all, How to estimate magnetism from charge density in siesta? -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] Xcrysden

Dear All, I have tried thousand times to install Xcrysden in my machine, but I failed.Can anyone tell me how to do it step by step? -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] charge density

Dear user, Can anyone know how to plot charge density through siesta by using vmd visualization tool. -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] Cohesive Energy

Dear siesta user, How to calculate cohesive energy from siesta output file for a particular system? -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] Huge stress tensor

Dear all, After running just 1 CG step, I got the following stress-tensor-voigt (kbar) Stress-tensot-voigt (kbar) -10092.56 -61.77 5.74 -0.46 0.00 0.00.. My question is can said that the structure is relaxed after the CG step. -- *Junior research fellow Dept. of Physics, University of C

Re: [SIESTA-L] unfolding formula

This paper is very interesting. In fact I have also been searching in internet for this kind of methods. But how can I implement this method in siesta. It is now not possible for me to implement your method in siesta by writing programs, because I don't have so much time left for my phd. If you can

[SIESTA-L] Charge Transfer

Dear siesta user, How I can estimate the charge transfer from atom to atom from SIESTA? -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

Re: [SIESTA-L] Charge Transfer

of charges for the two >> calculations. You can use the diferente charge scheme implemented in >> SIESTA such as Voroni, Hirsfeld or Muliken (or all at the same time). >> Take a look in the manual for the wright keywords. >> >> Regards, >> On 14 Aug, 2014 6:5

[SIESTA-L] lattice constant problem

Dear siesta user, I am trying to optimize the two dimensional sheet of germanium. I am using the pp given in the siesta website. The lattice constant given in the literature is within 3.97 to 4.01 A with buckling 0.6 to 0.7 A. But each time I run the siesta program I am getting the lattice constant

Re: [SIESTA-L] Charge Transfer

lated and molecular atoms) you must do the calculation > twice: one for the isolated atom and one for the molecular atom. Then, > you calculate the "transferred" charge as > Charge_O_isolated-Charge_O_molecular. > > Regards > On 15 Aug, 2014 1:22 AM, "Suman Chowdh

Re: [SIESTA-L] lattice constant problem

ons, > that is clearly wrong if you want to simulate a 2D sheet. > > > 2014-08-15 5:27 GMT-03:00 Suman Chowdhury : > > Dear siesta user, >> I am trying to optimize the two dimensional sheet of germanium. I am >> using the pp given in the siesta website. The lattice cons

Re: [SIESTA-L] lattice constant problem

1:28 AM, Максим Арсентьев wrote: > PLs give us the link of the literature. K point grid should be more dense. > Did you properly entered coordinates (cartesian are for ortogonal system)? > > > 2014-08-21 21:04 GMT+04:00 Suman Chowdhury : > >> But after optimization the 2D

Re: [SIESTA-L] why the result (lattice constant...etc.) of Siesta and Vasp can't compare?

Because they use different algorithm, different potential and different basis set. On Fri, Aug 22, 2014 at 11:15 AM, joyce79928cc . wrote: > Dear: > > I have asked this similar question before. > why the result (lattice constant...etc.) of Siesta and Vasp can't compare? > because I have use thi

[SIESTA-L] Forceful termination of the program

Dear user, I have a question. Suppose I have made "MD.UseSaveXV", "MD.UseSaveCG" and "DM.UseSaveDM" flags true and run a simulation. Then suppose I have to stopped the program forcefully before its completion.Then I will again run the unfinished program. My question is will the program start from w

Re: [SIESTA-L] lattice constant problem

No I don't think so.. On Fri, Aug 22, 2014 at 4:38 PM, Максим Арсентьев wrote: > I believe cartesian coordinate is orthogonal > http://en.wikipedia.org/wiki/Cartesian_coordinate_system > It is better to use reduced? > > > 2014-08-22 7:23 GMT+04:00 Suman Chowdhury : &g

[SIESTA-L] Fwd: Forceful termination of the program

-- Forwarded message -- From: Suman Chowdhury Date: Fri, Aug 22, 2014 at 1:30 PM Subject: Forceful termination of the program To: siesta-l@uam.es Dear user, I have a question. Suppose I have made "MD.UseSaveXV", "MD.UseSaveCG" and "DM.UseSaveDM" f

[SIESTA-L] Force vs Iteration

Dear all, I need to produce a graph Force vs MD steps.Can you please tell me how to do that. IT is very urgent.? -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

Re: [SIESTA-L] Force vs Iteration

I don't understand what you are saying...Can you please it clearly step by step.. On Wed, Sep 17, 2014 at 8:50 PM, Irtaza Hassan wrote: > grep 'constrained' outputfile > filename.ext > > use filename.ext file for plots. > > On Wed, Sep 17, 2014 at 8:08 PM,

Re: [SIESTA-L] How to restart Siesta?

Few weeks ago I had also posted a similar question in the forum.. On Sun, Sep 21, 2014 at 6:55 AM, Julio Henrique wrote: > > I had simulations interrupted by prolonged lack of electricity. > How to restart from where it was interrupted? > Is it possible? > Thank's. > Julio Henrique. > > > > > >

[SIESTA-L] Problem with PBE Na pseudopotential

While I am running a simulation using GGA-PBE Na pseudopotential I am getting the error. I am sure the problem is not with the .fdf file but with the Na pseudopotential. I am attaching you the .out file. I also think the problem lies in not including p shell in the pseudopotential. I don't know how

[SIESTA-L] Automatic Shut Down after simulation

Dear user, Is it possible to configure one's PC or laptop in such a way that the PC or laptop shut down automatically after the completion of the simulation. -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

Re: [SIESTA-L] Automatic Shut Down after simulation

gt; > > > 2014-09-30 12:56 GMT+00:00 Suman Chowdhury : > >> Dear user, >> Is it possible to configure one's PC or laptop in such a way that the PC >> or laptop shut down automatically after the completion of the simulation. >> >> -- >> >>

[SIESTA-L] Monkhorst Pack grid for structure relaxation

Dear user, I want to know if I only want to relax the structure, without calculating any other physical quantity from the siesta simulation, is it OK to define the K point sampling i.e. Monkhorst Pack grid is simply 1 0 0 0 1 0 0 0 1 Because this will accelerate the convergence...I just want to rel

Re: [SIESTA-L] Monkhorst Pack grid for structure relaxation

s periodic and the computational cell > is not large enough, such a reduced sampling of the Brillouin zone could > lead to an incorrect relaxed geometry. > > Riccardo > > > On 10/1/14 9:53 AM, Suman Chowdhury wrote: > >> Dear user, >> I want to know if I only want t

[SIESTA-L] SIESTA in FACEBOOK

Dear all SIESTA User, Those users who has facebook account are requested to join the following group for discussion: https://www.facebook.com/groups/1482411542018575/ -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-983051223

[SIESTA-L] fatband

Dear user, Can anyone clearly explain (step by step) how to plot fatband...I am unable to understand from the siesta manual...Suppose I want to plot the band structure of 2pz electrons...How to do that? -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West B

Re: [SIESTA-L] Unrelaxed coordinates after siesta Optimization

Can you post your full .fdf file.. On Fri, Oct 10, 2014 at 3:07 PM, Manjeet Bhatia wrote: > Dear Siesta Users, > > After Siesta optimization i got forces as > > Tot0.0065550.016954 0.0022713 > > and OutCoor: Final (Unrelaxed) atomic coordinates. Is that ok with the > relaxation

Re: [SIESTA-L] Unrelaxed coordinates after siesta Optimization

, Oct 10, 2014 at 4:05 PM, Manjeet Bhatia wrote: > Attached... > > On Fri, Oct 10, 2014 at 3:33 PM, Suman Chowdhury < > sumanchowdhur...@gmail.com> wrote: > >> Can you post your full .fdf file.. >> >> On Fri, Oct 10, 2014 at 3:

[SIESTA-L] Contribution to the magnetism

Dear siesta user, I have studied the magnetic property of some systems and found magnetism. Is it possible from the siesta data to know which atoms are contributing in this magnetism...It is very urgent... -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, Wes

[SIESTA-L] Hybridization

If I want to study some doped structure,how can I understand from siesta data if there is some hybridization takes place or not between the dopant atoms and the substrate.. -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-983

Re: [SIESTA-L] electronic and magnetic properties

You have to use Eig2dos in the Utils folder. After compilation of the with the help of eig2dos you can have folder where there will four coloumns. The first one will be the energy in eV. The next one will be dos for spin up, then dos for spin down and the last one will be the dos for spin up + spi

Re: [SIESTA-L] How to extract TB parameters from SIESTA

I think it cannot be done in siesta. Alternatively you can try LMTO. On Wed, Dec 3, 2014 at 2:07 PM, 邵德喜 wrote: > Dear everyone: > I'm now interested in formulating a TB Hamilton from SIESTA. > Any ideas and comments will be appreciated. > -- *Senior research fellow Dept. of Physics, Univ

Re: [SIESTA-L] How to extract TB parameters from SIESTA

Yes. LMTO is another ab inito software which uses tight binding hamiltonian. From where you can get the TB parameter. LMTO is completely free. On Wed, Dec 3, 2014 at 2:32 PM, 邵德喜 wrote: > Thanks, is LMTO here also a software about ab initial? > > 2014-12-03 16:42 GMT+08:00 Suman

Re: [SIESTA-L] Spin Orbit Coupling

Yes, I completely agree with you. As far as I know, spin-orbit coupling is not included in siesta code. Even I posted about this issue in past in siesta forum. On Mon, Dec 8, 2014 at 10:01 PM, Seyed Mohammad Tabatabaei wrote: > Dear SIESTA Users, > > I want to implement spin orbit coupling for m

Re: [SIESTA-L] Spin Orbit Coupling

> calculations > and on an on-site approximation for the spin–orbit matrix elements. > We have implemented the technique in the SIESTA (Soler J M *et al *2002 > *J. Phys.: Condens. Matter **14 *2745–79) code, and show that it provides > accurate > results for the overall band-str

Re: [SIESTA-L] Spin Orbit Coupling

: > My apologies. > This was intended to be sent to Suman only. > Jaime Ferrer > > El 9/12/2014, a las 18:06, Jaime Ferrer escribió: > > Sure. There goes, together with an afdf file. Cheers, > Jaime > > > > El 9/12/2014, a las 17:54, Suman Chowdhury > esc

Re: [SIESTA-L] Spin Orbit Coupling

I want to thank Prof Ferrer and Prof Seivane for such an excellent discussion on SO effect in SIESTA... On Wed, Dec 10, 2014 at 3:13 PM, Lucas Fernandez Seivane wrote: > Dear All > > As Jaime said, the only drawback is the bigger memory and thus time > requirements. And as you see in his link an

[SIESTA-L] Constraint adsorption

Dear siesta user, Suppose I want to do some adsorption by using SIESTA...If I don't want to change the xyz coordinate of the lattice on which the adatom is going to adsorbed and also the x and y coordinate of the adatom only want to change the z coordinate of the adatom..Then how can it be done by

[SIESTA-L] Time steps in MD

Dear user, In the SIESTA manual it is written that, if I want to do molecular dynamics simulation then I need to give the initial time steps and the final time steps. The default values for initial time steps and the final time steps are given as 1. But no unit of the time is mentioned. Do you know

Re: [SIESTA-L] [***Posible SPAM***]

As far as I am concern it is not possible to calculate raman spectroscopy by using siesta. You can calculate other DFT code such as quantum espresso or Gaussian for this. On Thu, Feb 26, 2015 at 9:51 PM, Mourad Boutahir wrote: > helo, > i m phD in morocco i start to use the code siesta for dynam

[SIESTA-L] atom contribution from pDOS

Dear user, In one paper, the authors have used siesta and commented such that "by calculating pDOS we can conclude that the contribution to the DOS is mainly due to the edge atoms...". My question is how can it be calculated? Because pDOS gives us the information about orbital contribution but not

[SIESTA-L] Symmetry from band structure

In siesta is it possible to identify the symmetry operations which give rise to different bands from the band structure plot... -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

Re: [SIESTA-L] negative PDOS

Thanks for the post...I have also encountered the same problem...Still I don't understand what is the reason for this unreasonable PDOS... On Sun, Apr 12, 2015 at 1:01 PM, BingHuang wrote: > Dear siesta users, > > Has any one encountered the problem of negative value of projected DOS > which is

Re: [SIESTA-L] negative PDOS

Can you provide us any reference.. On Sun, Apr 12, 2015 at 1:23 PM, wrote: > This is a well known "problem", but has not to do with SIESTA. It has to > do with the physical meaning of the decomposition of DOS to PDOS. If you > decompose to orbitals with different orientation you may probably not

Re: [SIESTA-L] negative PDOS

I got the negative values of the PDOS while using double zeta polarized basis set implemented within the SIESTA...Are these basis sets non-orthogonal? On Sun, Apr 12, 2015 at 1:40 PM, Emilio Artacho wrote: > The mentioned well-known problem is related with > the use of non-orthogonal basis sets.

Re: [SIESTA-L] negative PDOS

In this situation my question is suppose I have obtained negative PDOS for a particular structure. If I will give this values in the manuscript and send to any journal for publication and if the referee will ask about this then what should I do? On Sun, Apr 12, 2015 at 3:05 PM, wrote: > I fully

[SIESTA-L] partial band structure

Dear User As we all know partial density of states can be calculated easily by using SIESTA...But in many papers I have seen partial band structure that is which band is due to which orbital...is there any way to do that in SIESTA.. -- *Senior research fellow Dept. of Physics, University of Ca

Re: [SIESTA-L] partial band structure

I am not talking about partial DOS...I want to know about partial band structure...I know how to calculate partial DOS by using fmpdos.f... On Mon, Apr 27, 2015 at 11:42 AM, wrote: > Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. > You have to use as input the .PD

Re: [SIESTA-L] partial band structure

Not sure what you mean, maybe you are talking about the > utility fatbands in the Util directory? > > Emilio > > On Apr 27, 2015, at 8:25 AM, Suman Chowdhury wrote: > > I am not talking about partial DOS...I want to know about partial band > structure...I know how to cal

Re: [SIESTA-L] partial band structure

Thanks a lot Prof Artacho..I will now work very hard to learn the fatband.. On Mon, Apr 27, 2015 at 1:02 PM, Emilio Artacho wrote: > fatbands gives you that kind of information > > E > > On Apr 27, 2015, at 9:24 AM, Suman Chowdhury wrote: > > My question is, is it possible

[SIESTA-L] Dielectric function

Dear User, I have a question. By definition the imaginary part of the dielectric function is positive and also it can be seen from its mathematical expression that at zero frequency it should be zero. Right now I am studying some structure where sometimes I am getting 0 at 0 frequency and sometimes

[SIESTA-L] Unable to compile denchar

Dear SIESTA user : While I am trying to compile denchar by typing make denchar it is giving me an error " No rule to make target `../../../../Obj/arch.make'. Stop." . Can anyone help me in this regard to solve the problem -- *Senior research fellow Dept. of Physics, University of Calcutta

[SIESTA-L] rho2xsf not working

Dear SIESTA User : Now another problem arises..While I am trying to plot the charge density using rho2xsf program it is showing "Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: #0 0xB76B8163 #1 0xB76B8800 #2 0xB77C23FF #3 0x804CA

Re: [SIESTA-L] rho2xsf not working

Denchar also is not working..Instead of having the .DIM file in the working directory the program is unable to read the .DIM file... On Mon, Jul 6, 2015 at 4:42 PM, fariborz nemati wrote: > Need I a denchar output before use of the rho2xsf program? > On 5 Jul 2015 13:01, "Suma

Re: [SIESTA-L] Problem using gnubands

Try this one ./gnubands si_bandpoints.bands> si_bands.dat On Thu, Jul 23, 2015 at 1:47 PM, jv sharma wrote: > I get like this: > > jv@jv-desktop:~$ cd siesta-trunk-462/Util/Bands > jv@jv-desktop:~/siesta-trunk-462/Util/Bands$ ./gnubands > si_bands.dat > At line 27 of file gnubands.f (unit = 5,

Re: [SIESTA-L] Problem using gnubands

Don't give "<" after "./gnubands". On Thu, Jul 23, 2015 at 2:01 PM, jv sharma wrote: > Got like this: > > jv@jv-desktop:~/siesta-trunk-462/Util/Bands$ make clean > rm -f *.o *.mod new.gnubands eigfat2plot gnubands > jv@jv-desktop:~/siesta-trunk-462/Util/Bands$ make > f95 -c -g -O2 -DF

Re: [SIESTA-L] Problem using gnubands

/Bands$ ./gnubands > si_bandpoints.bands> si_bands.dat > > A blank si_bands.dat is also created in the directory. > > On Thu, Jul 23, 2015 at 1:56 PM, Suman Chowdhury < > sumanchowdhur...@gmail.com> wrote: > >> Try this one >> ./gnubands si_bandpoints.bands> si_ba

[SIESTA-L] STM image

Dear siesta user, I am trying to simulate STM images. But after doing the required steps the STM executable is not forming. Can anyone help me how to do the compilation. I have already installed FFTW in my linux PC. -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 7

[SIESTA-L] MD Visualize in Linux machine

Dear SIESTA User, I want to do molecular dynamics simulation. I have found that after the simulation the program generates three files, SystemLabel.MD,SystemLabel.MDE and SystemLabel.ANI.Can you tell me how to visualize these files. I am unable to find any suitable software for this in linux...

[SIESTA-L] layers is charge density plot

Dear siesta user, I am trying to plot the charge density of a monolayer system by using rho2xsf utility and then visualize by using xcrysden. I have observed that depending on the spanning vector, the layer number depends. I know the extra atoms are the mirror images of the original structure. But

Re: [SIESTA-L] How to get simple stm images from plstm.f

Dear Sukanya, For this please download this software from the following link. It is very easy to download and install and also very easy to visualize STM images from the RHO file generated by SIESTA. http://www.wsxmsolutions.com/ On Wed, Nov 11, 2015 at 1:17 PM, Sukanya Ghosh wrote: > Dear all,

Re: [SIESTA-L] How to get simple stm images from plstm.f

e sent. Can you please tell > me how to install it ? > > On Wed, Nov 11, 2015 at 2:42 PM, Sukanya Ghosh < > ghosh.sukanya1...@gmail.com> wrote: > >> Dear Suman, >> Is WSxM applicable to linux ? I thought its is useful for Windows >> >> On Wed, Nov 11,

[SIESTA-L] Real and imaginary part of the wavefunction as a function of energy

Dear siesta user. I need the real and imaginary part of the wavefunction as a function of energy. Is it possible to retrieve separately the real and imaginary part of the wavefucntion from siesta. Please look into the following paper for this: Raymond Atta Fynn et al PRB 69 085207 (2004) --

Re: [SIESTA-L] Real and imaginary part of the wavefunction as a function of energy

Dear Prof. Junquera, Thank you sooo much for your reply. Sir can I get your email id. Because "javier.junquera -- unican es" one is not working. I want to ask you some siesta related question and also some post doc related questions. If you do not have any problem, can you please provide me your e

[SIESTA-L] interband or intraband

Dear Users, I am really confused about one issue. While calculating optical properties through SIESTA, what we get. Are these obtained data due to interband transition or intraband transition. In one paper I have seen they have separately calculate intraband and interband optical properties by usin

[SIESTA-L] interband or intraband

> Dear Users, > I am really confused about one issue. While calculating optical properties through SIESTA, what we get. Are these obtained data due to interband transition or intraband transition. In one paper I have seen they have separately calculate intraband and interband optical properties by

Re: [SIESTA-L] Beta-release of Siesta 4.1 (b1)

I am specifically interested in spin-orbit coupling. Can I introduce coupling in my simulation by using this version of siesta. On Wed, Aug 31, 2016 at 3:31 PM, Nick Papior wrote: > We are pleased to announce the release of Siesta-4.1-b1. > > This version is a major step in development for Siest

Re: [SIESTA-L] problem with gnubands

Dear Uttam, In SIESTA there is no option to provide space group number as far as I know. On Sat, Sep 10, 2016 at 11:57 AM, Uttam Paliwal wrote: > thanks prof Alberto > > Kindly clear my another small doubt. In siesta where we provide the space > group number eg for Si the space group is #216 zi

Re: [SIESTA-L] problem with gnubands

For that you need to provide two quantities. The lattice vectors and the unit cell coordinate. That is all to specify the crystal structure. On Sat, Sep 10, 2016 at 12:10 PM, Uttam Paliwal wrote: > then how to specify the crystal structures > > On Sat, Sep 10, 2016 at 12:00 PM, Suman

Re: [SIESTA-L] problem with gnubands

you can get them from published paper.. On Sep 10, 2016 4:25 PM, "Uttam Paliwal" wrote: > is there any resource or website from where can get the above data > > On Sat, Sep 10, 2016 at 12:30 PM, Suman Chowdhury < > sumanchowdhur...@gmail.com> wrote: > >

[SIESTA-L] mobility, effective mass etc..

Dear SIESTA use, Does anyone know how to calculate effective mass, mobility, thermal and electrical conductivity, Seebeck coefficient through siesta simulation??? -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] Stoner Parameter

Dear SIESTA user, does anyone know how to calculate the Stoner-Exchange parameter from SIESTA?? -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

Re: [SIESTA-L] Problem in siesta parallel job

Dear Barnali, May be this is slightly an off topic but I need some help from you. As you are using the k2 cluster of IUAC, which I am also using. But Iam facing some problems while using SIESTA. While running siesta in the serial mode, the program runs but the output file is not generated. While t

[SIESTA-L] Determination of Spin-Orbit strength

. I can able to vary the strength of spin-orbit coupling in SIESTA. But I want to determine it. How to do that in SIESTA... From Dr. Suman Chowdhury -- *Dr. Suman Chowdhury* *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] Application of strain in SIESTA

explain.Should I keep the volume of the supercell constant or variable cell relaxation. Please help me. -- *Dr. Suman Chowdhury* *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*

[SIESTA-L] Band Structure and PDOS results not matching

any band gap. But interestingly the component PDOS are giving the required band gap. The problem is with the total PDOS. Do any of you have any idea about these kinds of results... -- *Dr. Suman Chowdhury* *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79, West Bengal

Re: [SIESTA-L] Band Structure and PDOS results not matching

This is the fdf that I have used... On Thu, Jan 25, 2018 at 11:40 AM, Nick Papior wrote: > Dear Suman, > > Without data (plots) or fdf file it is very difficult to help you. > It could be that your smearing parameter is too large. > > > 2018-01-24 15:13 GMT+01:00 Suman

Re: [SIESTA-L] Band Structure and PDOS results not matching

I have just tried to see the variation of TDOS by changing the smearing parameter. But I could not observe any change in it. On Wed, Jan 31, 2018 at 6:44 PM, Suman Chowdhury wrote: > This is the fdf that I have used... > > On Thu, Jan 25, 2018 at 11:40 AM, Nick Papior > wrote: >

Re: [SIESTA-L] Band Structure and PDOS results not matching

use when I plot > the bandstructure for this structure it does not capture the correct band > gab (this *has* to be the problem). > > 2018-01-31 16:35 GMT+01:00 Suman Chowdhury : > >> I have just tried to see the variation of TDOS by changing the smearing >> parameter. But I

Re: [SIESTA-L] Band Structure and PDOS results not matching

Just let me know how did you calculate the DOS.. On Sat, Feb 3, 2018 at 3:04 AM, Nick Papior wrote: > Dear Suman, > > I think you should solve this yourself. > > 2018-02-02 5:56 GMT+01:00 Suman Chowdhury : > >> Dear Nick Papior, >> >> Thank you so so much fo

Re: [SIESTA-L] Band Structure and PDOS results not matching

Again thank you so so much Prof. Nick Papior On Sun, Feb 4, 2018 at 11:44 PM, Nick Papior wrote: > I used PDOS from siesta, just as you said you did in your original post. > > 2018-02-04 17:25 GMT+01:00 Suman Chowdhury : > >> Just let me know how did you calculate the DOS.. &

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