Re: [SIESTA-L] Help regarding pdosxml and Eig2dos utility

Dear siesta user Inside the pdosxml folder, there is a file "m_orbital_chooser.f90" and you should edit it based on your interest atoms and orbitals. The line you should edit it is wantit = (( orbid%species == "Fe" ) .and. ( orbid%n == 3 ) .and. (orbid%l == 2 ))this line extract (n=3, l=2 ,

Re: [SIESTA-L] Defining periodic structure

Dear HarsH A1- For making a structure you need lattice vectors and atomic position coordinates of your unit cell structure to put in your input fdf file that you can find in the papers or some material structure databases. A2- You can check it by 3D structure visualization programs like VESTA or

Re: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank

The easy way to do that to update your old fdf file to the new one you can use ts2ts in ( Util/TS/ts2ts) On Oct 24, 2017 12:22, "Mostafa Shabani" <mostafa.nanophys...@gmail.com> wrote: > You should change the input fdf parameters based on new version. > > On Oct 23, 2017

Re: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank

You should change the input fdf parameters based on new version. On Oct 23, 2017 18:00, "Farzaneh Farzadi" wrote: > *Dear users * > > I > * have installed Tbtrans in 4.1-b3 version recently. before that, i used > 3.2 version.* > *now when i run my fdf file in new version,

[SIESTA-L] Transistors Key Parameters

Dear siesta user, I have same questions about some transistors key parameters: (ON/OFF ratio, transconductance, mobility, subthreshold swing) I want to know how we can calculate this parameters? Is it possible to calculate them with siesta/transiesta package? Best regards

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

Dear siesta user, I have same questions about some transistors key parameters: (ON/OFF ratio, transconductance, mobility, subthreshold swing) I want to know how we can calculate this parameters? Is it possible to calculate them with siesta/transiesta package? Best regards On Sun, Oct 2, 2016

Re: [SIESTA-L] Parallel compile and run

m_shabani1...@yahoo.com On Jul 8, 2016 11:09 PM, "Arthur France-Lanord" wrote: > Hi Mahmood, > > Another possibility, if you are managing that rocks cluster, would be to > propagate packages installed on the head node to the slave nodes. Basically > you’d have to edit a

[SIESTA-L] constrain moves

Dear siesta users For 20 atoms in unit cell we want to constrain all atoms moves in all directions except for atoms number 11 and 16 that are fixes just in x and y directions and are free to move in z direction. W use this block GeometryConstraints in fdf input file %block GeometryConstraints

Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2

Dear Mohammad As I know siesta doesn't employ relativistic pseudo potential. You can use openMX pseudo potential. در تاریخ 4 مهٔ 2015 19:58، Seyed Mohammad Tabatabaei smt...@gmail.com نوشت: Dear all, I would be really grateful if anyone can provide me with the relativistic pseudo potential

Re: [SIESTA-L] one question

I think you have to change split_norm paramater in your fdf file. its value is between 0 and 1. it determine how localize is your second zeta On Sun, Jun 29, 2014 at 2:28 PM, Salami nadiasala...@gmail.com wrote: Dear Siesta users I want to relax the armchair MoS2(10), but after siesta

Re: [SIESTA-L] MD.VariableCell and routine constr issue

Hi use GeometryConstraints fore example %block GeometryConstraints cellside c cellangle alpha beta gam position from -1 to -10 rigid 1 2 center 1 2 0.0 0.0 1.0 stress 4 5 6 routine constr %endblock GeometryConstraints On Sun, Jun 15, 2014 at 1:04 AM, xu yuehua xu11249...@gmail.com wrote:

[SIESTA-L] TB-trance proplem

Hi dear transiesta users: I am transiesta user.I don't know why? when i calculate current in Spin Polarized mode for pure non magnetic structure the down current is doubled rather than up current .I think it is not true.T(E) (transmission function) respect to E for both up and down current is

Re: [SIESTA-L] spin polarization only with semicore states

Hi dear Camps if you want to have Ti (4+) why you consider 3d2 in your psf and basis ? i thing you have to consider just 3s2 and 3p6 orbitals. if you want to have non ionic Ti (pure Ti) why you don't consider 4s2 orbital? On Mon, Apr 7, 2014 at 6:47 PM, I. Camps ica...@gmail.com wrote: Hello

Re: [SIESTA-L] Questions about geometry optimization

first of all you relaxed your whole structure by siesta not transiesta .after relaxation you choose first z component of your structure positrons as a left electrode in electrode fdf file and do electrode calculation by transiesta to generated electrode name.TSHS file.if both left and right

Re: [SIESTA-L] Band Structure

WriteBands T On Thu, Feb 20, 2014 at 8:18 PM, Suman Chowdhury sumanchowdhur...@gmail.com wrote: 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

Re: [SIESTA-L] Convergence

On 12/19/13, Suman Chowdhury sumanchowdhur...@gmail.com wrote: Dear all siesta user, How do I know if my molecular dynamics simulation is converging or not? Hi dear Suman when you face with outcoor: Relaxedatomic coordinates (Ang).in your output file.

Re: [SIESTA-L] Maximum dynamic memory allocated problem

Hi dear Gregorio can you tell me how to run one program in tow or more different machines. On 12/19/13, Gregorio García Moreno gjgar...@ujaen.es wrote: Hi all I'm running one jobs in two different machines. In the first one, such job works without problems. however the second one i obtaine the

Re: [SIESTA-L] BUG report, tbtrans in development version (TBTrans_rep)

Hi Dear Andersen: For TBT trance computation we need electrode.TSHS, scatter.TSHS and scatter.TSDE, is it right? For electrode.TSHS we introduce TS.HSFileLeft./electrode.TSHS and TS.HSFileRight ./electrode.TSHS in input file of TBTtrance but my question is how the code

Re: [SIESTA-L] optical mesh

Dear somayeh. I think Armchair Graphen Nano Ribone has 2D structure .you have to pay attention for griding (kgrid_Monkhorst) your griding is for 1 0 00.5 1D structure along Z Direction . Be sure your structure is 1D or 2 D structure .And 0 1 00.5

Re: [SIESTA-L] unit cell-nanotube

you can use quantumwise trial version. http://www.quantumwise.com/ On Mon, Jun 17, 2013 at 1:57 PM, Herbert Fruchtl herbert.fruc...@st-andrews.ac.uk wrote: Try TubeGen (http://turin.nss.udel.edu/**research/tubegenonline.htmlhttp://turin.nss.udel.edu/research/tubegenonline.html ). A good

Re: [SIESTA-L] band lines

i think no .the symetry line in 1D like nanotube is gama to X or Z . gamma, M, K, gamma is symetry lines for 2D graphene.there is no line in this directions as i know and test it. On 4/22/13, suf...@nmsu.edu suf...@nmsu.edu wrote: Dear Siesta Users, I have a basic question concerning band

Re: [SIESTA-L] Request about a semi-core pseudopotential of gallium

http://icmab.cat/leem/siesta/Databases/Pseudopotentials/Pseudos_GGA_Abinit/Ga-3d_html/Ga-3d.html On Tue, Mar 5, 2013 at 11:40 AM, 隆小江 longxiaojiang@163.com wrote: dear siesta users, I'm calculating structures of some gallium based clusters with siesta code, but I don't have the

Re: Re : [SIESTA-L]

thanks .i 'll try it On Thu, Jan 31, 2013 at 9:23 PM, karim rezouali rezoual...@yahoo.fr wrote: Dear Mostafa, Try like this for (9,0) GaNNT %block LatticeVectors 19.6758 0. 0. 0.0 19.6758000 0. 0.0 0. 1.

Re: Fw: [SIESTA-L] why my running did stop.

hi miss talebi. how can i ask my question like you from siesta mailing list i have problem with my fdf file.i register to mailing list but i can not see my questions and answer to them please help mr thanks. On Tue, Jan 15, 2013 at 7:55 PM, Abraham Hmiel abehm...@gmail.com wrote: I found the