Re: [SIESTA-L] what should be meshcut off energy

Hi, I think better you start with 70 ryd mesh cutoff, and go for k point convergence test, and then see the convergence of total energy or the properties you are interested in. regards, SKumar IITD On Fri, Jun 1, 2012 at 5:02 PM, Henrik Löfås wrote: > Dear sir, > > Have you checked which mesh

Re: [SIESTA-L] SIESTA-Getting negative phonon frequency.

. > Remember, good phonons need good forces, good forces need good energies! > Further, i would like to add a little to what Dr. Ricardo Faccio said ... good (convereged) energies need good basis and good pseudopotentials (norm conserving in siesta). regards, Sonu Kumar Phd student,

Re: [SIESTA-L] Re : Defining lattice constant of CrC6

> > waring of too close atom ,,here is my fdf file plz help me out > clearly you have defined your atoms to be close to each other. Check with the xcrysden and any other visualization software. Further, how many formula units of CrC6 are there in your hexagonal cell ? Also, it's better if you p

Re: [SIESTA-L] regarding k point sampling

Dear Amar, You can check by yourself as what should be the k-mesh for sampling the k space in your system. For a nano-ribbon, k point grid could be AxAx1, with nano-ribbon along Z direction. where, A range from 2, 3, 50, 60, and so on depending upon the size of the system and convergenc

Re: [SIESTA-L] regarding k point sampling

Sorry!! For a nano-ribbon, k point grid should be 1x1xA. * * On Fri, Sep 20, 2013 at 10:37 AM, Sonu Kumar <1009uku...@gmail.com> wrote: > Dear Amar, > > You can check by yourself as what should be the k-mesh for sampling the > k space in your system. > > For a n

Re: [SIESTA-L] Elastic Constant

Hi, You have to produce a set of distortions in your cell, and then may plot the variation of energy with respect to strain parameter. For this, first read the relevant literature. HTH, sonu On Fri, Jan 17, 2014 at 1:27 PM, Suman Chowdhury wrote: > Dear all, > How all the elastic constants ca

Re: [SIESTA-L] Magnetism from Charge Density

HI, To study magnetism, you have to do spin-polarized calculations, where you will get spin up charge density (rho_up(r)) and spin down charge density (rho_down(r)), and then finally magnetization density ~ (rho_up(r)-rho_down(r)). hope it helps !! sonu On Fri, Mar 28, 2014 at 1:11 AM, I. Cam

Re: [SIESTA-L] GGA pseudopotential of Cr ,Fe ,Mn

Did you try this ? http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-gga-abinit.html!!! regards, sonu On Wed, May 28, 2014 at 9:12 AM, Swati Khatta wrote: > Dear siesta Users, > > I am working on the magnetic properties with GGA approximation using > siesta-3.1.

Re: [SIESTA-L] Hubbard Parameter

​You have to take different values of U/J and see whic​ ​ ​h one of them correctly describes physical properties, says Band gap, JT distortion etc.​ hope it helps!!​ On Thu, Jun 19, 2014 at 3:46 PM, Anita Rani wrote: > Hello to all Siesta Users. > > > . > Can anyone tell me please about Hubba

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

​Dear manjeet, ​ For spin polarized calculations I need pseudopotential of Pt. > Pseudo potential does not contain informations about spin, and are​ ​not generated with spin. Spin is added by using some tag in SIESTA, please see the spin DFT. Please let me know how can i find pseudopotential of

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

Please, make proper Heading of your mail. On Mon, Sep 8, 2014 at 3:13 PM, Manjeet Bhatia wrote: > Dear Siesta Users, > > I am doing spin polarized calculations for Pt. I have used GGA > pseudopotential provided by siesta but I am getting valance > configuration 5d10 in my output file closed s

Re: [SIESTA-L] change DOS as increasing supercell size

Increasing supercell size changes the concentration of defects, that is why you see changes in DOS. bests, sonu *===* With kind regards, Dr. S Kumar, Post doctoral fellow Physical Sciences and Engineering Divison, IBN Sina Building, KAUST, Thuwal, KSA

Re: [SIESTA-L] Problem in installing siesta-4.0

undefined reference s to the routines of Lapack library are there => means you might not have installed lapack library or location of the libraries is not mentioned. Add the location of this library in arch.make file. Similary other libraries locations are to be added. Also, read about the instal

Re: [SIESTA-L] OPTIMIZATION(ZnO)

For generating pseudo-potentials (norm-conserving), use ATOM program provided with SIESTA. But, be careful before using them for production runs, rather first test them (I advise to generate pseudopotentials only if it not available or the available one does not serve the purpose you want to use fo

[SIESTA-L] V-I characteristics using LDA+U in Transiesta

Dear all, Can V-I characteristic be studied using LDA/GGA+U formalism in Transiesta and relevant utilities? bests, sonu * and With kind regards,* *S Kumar | PhD.*

[SIESTA-L] can not do OrderN with K-points

hi dear all, i am doing a FC run over a system with 189 atoms in the unit cell (formed by making use of Supercell). but i got the error.probably bcoz of memory? can anybody help me.? last part of my output file is: siesta: ==

[SIESTA-L] Stress components during atomic relaxation and Auxiliary supercell ?

Hi dear all I am doing *atomic relaxation* of a system containing 7 atoms in the primitive unit cell (conventional unit cell contains 21 atoms) 1) i got the max. force tolerance < 0.0002 eV/Ang, but stress components seems to be large as follows: Stress-tensor-Voigt (kbar): -5.09

[SIESTA-L] pseudopotential for Lanthanum(Z=57)

hi dear all, Does anybody has a well tested PP for Lanthanum,La(Z=57) so that i can compare it with my generated PP. SIESTA site doesn't have this PP. with regards 1009U

[SIESTA-L] Zone center phonons with unit cell or Supercell ?

hi dear all I want to calculate the phonons at gamma point of the BZ. 1) Do i need to make the supercell to find the phonons ? is a unit cell is sufficient for it? 2) which unit cell i mean whether primitive or conventional unit should i use? with regards, 1009U

Re: [SIESTA-L] Zone center phonons with unit cell or Supercell ?

Thank you Sir, I have done few calculations of zone center phonons using primitive unit. But i got wrong zone center phonon frequencies ( not all ) in LaB6 system. Similarly in carbide systems. e.g. For LaB6 system Expt. freq

Re: [SIESTA-L] Zone center phonons with unit cell or Supercell ?

Dear Sir, Effect of displacement amplitude i suppose is eggbox effect. I have not checked it, will CHECK it out, although for reasonable values of meshcutoff, the effect of eggbox on the total energy or on the relaxed structure is normally unimportant as has been written in SIESTA manual. Sorr

Re: [SIESTA-L] Zone center phonons with unit cell or Supercell ?

would be better already, although depending on your availability of time and > patience, you could set it to even lower values :) > > Cheers, > > Marcos > > > On Sat, Dec 12, 2009 at 6:06 PM, sonu kumar <1009uku...@gmail.com> wrote: > >> Dear Sir, >> &

Re: [SIESTA-L] Zone center phonons with unit cell or Supercell ?

Dear Andrei and Marcos, Nothing changed appreciably, so i need to test for semicore in La. Thank you very much for your suggestions. 1009u 2009/12/14 Marcos Veríssimo Alves > Hi Sonu, > > So what was the change in the results with the stronger relaxation and > smaller displacement for the fo

[SIESTA-L] how to get the optimised parameters in a basis with soft confinement

hi dear all, i am trying to do soft confinement of different valence angular momemtum states of an atom. But for that i need to initialise three parameters rc,ri, and vo and finally optimise them. how can i guess these parameters and finally optimise the system? In other words, how to optimise t

[SIESTA-L] why the forces, energy different in siesta-2.0.2 and beta version?

hi SIESTA users, I am getting different forces,energy ( after 4-6 decimal places) in stable and beta version of siesta. Both the packages are compiled with gfortran compiler in serial mode and, then, tested for fe.fdf file in "tests/fe". Parts of both outputs are as follows: for stable ver

Re: [SIESTA-L] Re:why the forces, energy different in siesta-2.0.2 and beta version?

.1 to compile beta version. 1009u 2010/1/24 张广平 > Hi,sonu kumar > I have encountered the same problem,but mine was because of serial or > parallel mode.I compiled me siesta with mpich on the REHEL-5.4.when I run a > task using 1 or 8 or other,the results differed from eac

Re: [SIESTA-L] Re:why the forces, energy different in siesta-2.0.2 and beta version?

the list may help. With Regards, 1009u 2010/1/25 张广平 > Hi,sonu kumar >I compiled the siesta with mpich-1.2.7 copmiled using PGI. > But for math LIB,I use mkl,I put the arch.make in the attachment. > I guess the difference for mine is caused by the mpich when it communicate &g

Re: [SIESTA-L] how do you change the atomiccoordinatesformat from ang to scaledcartesian? by hand?

Hi Fen Hong, use-->> AtomCoorFormatOut ScaledCartesian with type of run=cg and cg steps=0 regards, 1009u On Thu, Jan 28, 2010 at 12:08 PM, Fen Hong wrote: > Hi, everyone > I am trying to change the atomiccoordinateformat from ang to > scalecartesian. > I calculated it by hand. But it see

[SIESTA-L] simplex method

hi dear all, Can anybody provide me some study material or any kind of help related to basis optimisation by simplex method? I have problem in understanding the variational parameters ? With Regards, 1009u

Re: [SIESTA-L] Titanium calculation help

e need to hunt the properties we are ultimately searching for?. hopefully my doubts are reasonable enough. Sonu Kumar Phd Student Indian Institute of Technology Delhi Delhi-110016 web:-http://www.iitd.ac.in/

Re: [SIESTA-L] Titanium calculation help

ng > > for?. > Does a converged value of total energy (which we should get, when we do optimization) imply a good basis? or in addition to it, should we see the properties (we want to calculate) to confirm the optimization of the basis? With Warm regards, Sonu Kumar

Re: [SIESTA-L] Titanium calculation help

Thank you once again Marcos for your kind help. It helped me clear a lot of things. To Zhen : Hi Zhen, you haven't added option "Diag.ParallelOverKT " in your Ti54-siesta.fdf file. Sonu Kumar 2010/3/1 Marcos Veríssimo Alves > Sonu, > > On Mon,

[SIESTA-L] underestimated zone center frequencies in MgO ?

correct frequencies. With due Regards, Sonu Kumar Phd Student Indian Institute of Technology Delhi Delhi-110016 web:-http://www.iitd.ac.in/ mgo.fdf Description: application/vnd.fdf

Re: [SIESTA-L] underestimated zone center frequencies in MgO ?

ld i see the final results(freqs) to decide, which one to use (relaxation or no relaxation)? 3) can we use macroscopic polarisation analysis for small band gap materials? sorry, if my question is stupid. With Due Regards, Sonu Kumar Phd Student Indian Institute of Technology Delhi Delhi-1100

Re: [SIESTA-L] underestimated zone center frequencies in MgO ?

ll converged, with force tolerance=10-3. > I think, any band gap will do, which survives throughout the path > as you displace the atoms to calculate the polarization. > (Is your MgO a small gap material) > Just a formal question. My MgO is an insulator. With Due Regards, Sonu Kum

[SIESTA-L] not able to download pseudo-potentials from "user contributed data base"?

hi dear all siesta users, I am not able to download the Psedo-potentials(PPs) from the user contributed database. how can i download them ? With Regards, Sonu Kumar

Re: [SIESTA-L] How to define the peak width in eig2dos !

2010 10:32, Guangping Zhang escribió: >> >> Dear SIESTA user: >>> In a siesta run ,a file *.EIG can be generated,and we can get the DOS >>> from it using eig2dos!But how to define the peak width,since different >>> widths,the DOS have different profiles! >>> Who can tell me ? >>> In additon, the code in not read the *.KP to define the k weight. >>> Thanks in advance! >>> >> > -- Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi Delhi-110016 web:-http://www.iitd.ac.in/

Re: [SIESTA-L] How to define the peak width in eig2dos !

nergy, so that you can make the shifts by > yourself. > > i have calculated the DOS using both .EIG and .DOS file. There is a Shift by fermi energy, here Ef=-4.2569. Please find the attachments. If i am wrong, please tell me? With Regards, Sonu Kumar <><>

Re: [SIESTA-L] How to define the peak width in eig2dos !

i > energy read in the beginning of the EIG file. See line 75 of the eig2dos.f > file that is distributed with Siesta 3.0-b. If I am not mistaken, > prehistoric versions of eig2dos did not shift the Fermi level. > > Marcos > > > On Wed, Apr 14, 2010 at 8:23 AM, sonu kumar <

Re: [SIESTA-L] About Band Gap

cissor operator: cutting inside the gap the gap >and adding to CB an energy equal to E_f(exp)-E_f(computed). > * perform GW computations > > Hope this helps, > Best regards > > -- Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi Delhi-110016 web:-http://www.iitd.ac.in/

[SIESTA-L] Trivial problem with conversion from fractional to Bohr coordinates?

Dear all siesta Users, sorry fof trivial question... i want to convert fractional coordinates to Bohr coordinates in fcc primitive unit cell. Lattice constant (conventional cell) =10.104 ang. Siesta does following conversion ... siesta: Atomic coordinates (Bohr) and species siesta: 0.00

[SIESTA-L] Re: Trivial problem with conversion from fractional to Bohr coordinates?

solved On Mon, May 24, 2010 at 12:07 PM, sonu kumar <1009uku...@gmail.com> wrote: > Dear all siesta Users, > > sorry fof trivial question... > > i want to convert fractional coordinates to Bohr coordinates in fcc > primitive unit cell. > > Lattice constant (

[SIESTA-L] Very slow or no convergence of density matrix ?

Dear all siesta users, after varying DM.MixingWeight =0.1, 0.01 ,0.001, DM.NumberPulay 4, 6, 8 DM.NumberKick 0,10, 20,40

Re: [SIESTA-L] Very slow or no convergence of density matrix ?

>> >> 2010/6/9, Pablo A. Denis : >> > perhaps increasing the electronic temperature can help. >> > >> > best regards, >> > >> > pablo >> > - Original Message - >> > From: sonu kumar

Re: [SIESTA-L] Very slow or no convergence of density matrix ?

Dear all siesta users, I think the problem is because of changing the fineness of real space grid and using the old density matix. please correct me, if i am wrong? Regards, Sonu 2010/6/9 sonu kumar <1009uku...@gmail.com> > Dear Marcos, Pab

[SIESTA-L] Vibra utility with LO-TO spliting ?

Dear all Siesta users, Can anyone give me the Vibra utility with LO-TO spliting ? With Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/

[SIESTA-L] Again : Vibra utility with LO-TO splitting for phonons at zone centre ?

Dear all Siesta users and Developers, Can anyone share with me the Vibra utility with LO-TO splitting ? I want to find phonons at zone centre with LO-TO splitting. Hope that somebody will reply. With Kind Regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology

Re: [SIESTA-L] siesta: WARNING: Atoms 460 641 too close: rij = 0.351881 Ang

Hi all Siesta users, >> how to fix the question like"siesta: WARNING: Atoms >> 460 641 too close: rij = 0.351881 Ang" ? This warning comes because you have incorrectly specified the positions of atoms in your unit cell. regards, -- Sonu Kumar Phd Student Physics Depar

Re: [SIESTA-L] is this result reliable?

ff radii of my input file for the > > pseudopotential generation? > > This is good for transferability but results in harder pseudopotential > and introduce other kind of problems. > > will you please elaborate, what kind of problems in addition to computational time ? > > > Thank you very much. With regards, Sonu Kumar Phd Student IITD

[SIESTA-L] unable to reduce stress tensor components below 1.0 GPa ?

Dear all siesta users, i am trying to relax cell parameters in rhombohedral unit cell. But stress tensor components are not becoming less than 1.0 GPa. However pressure is ~zero. part of output is:- Stress-tensor-Voigt (kbar): -61.58 29.02 32.56 -23.03 -3.31 -13.80 s

Re: [SIESTA-L] unable to reduce stress tensor components below 1.0 GPa ?

also add soft confinement to your >orbitals. And/or filter them. > > is there any option related to filtering of atomic orbitals is siesta. I am using siesta-2.0.2. With regards, -- Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India

Re: [SIESTA-L] Water vibrational frequencies

to be converting the frequencies >> to >> > cm^-1 before it outputs to the file, but it looks more like the numbers >> > are >> > in THz. I am using GGA, 100Ry mesh cutoff and 1 molecule of water in a >> > 20X20X20 box. >> > >> > H

Re: [SIESTA-L] how the solve such problem?

Hi, I would suggest to first try your own generated pseudo-potentials to have a better control over your calculations. ATOM code in siesta doesn't generate psedopotentials with multiple projectors. To add addition projector corresponding to a specific state, you have to use KB projectors flag (i

Re: [SIESTA-L] lattice constant optimization

Dear Nibras Mossa Umran, i do not know whether your message is in urdu or in any other language? Please convey your message in english so that whole of the SIESTA community can understand it. Thank you very much !!! regards, SK IITD,India 2011/12/28 nibras mossa : > السلام عليكم  ممكن تتحد