Re: [SIESTA-L] How to restart a calculation

On 07/20/2011 02:21 AM, Walter Cañón wrote: Hi everyone!! I need to restart a calculation in Siesta3, how can i do it? Thanks in advance Walter See this thread: http://www.mail-archive.com/siesta-l@listserv.uam.es/msg01140.html -- Walter Alberto Cañón Mancisidor Químico, Licenciado en Quím

Re: [SIESTA-L] The issue confused me when calculating the elastic constants with SIESTA.

On 07/19/2011 08:02 PM, Roland Gillen wrote: Hi, I hope I'm not going on a limb here, but I think the idea is that you apply an uniaxial deformation on the unit cell and use this to extract the corresponding stresses in the three spacial directions. As such, you wouldn't want to relax the other

Re: [SIESTA-L] Harris vs KS energy in restart with 2.0.2

Hi Herbert, I don't have experience with metallic slabs, but with bulk metals. Good convergence to me always meant almost exact match between Harris and KS energies. Thus those 5.8 eV of your 1st run do not sound ok to me. Moreover, I like the results of your 2nd run, and believe that your 3rd ru

[SIESTA-L] Harris vs KS energy in restart with 2.0.2

Hi there, I see some funny convergence behaviour when I restart a SIESTA calculation. I suspect it's a bug. I am trying to calculate the energy of a metal slab. I give it 150 SCF iterations, after which it is nearly, but not fully, converged: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(

Re: [SIESTA-L] find I-V of simple molecules( like benzene) using transiesta

Dear Mehmett I did as you said. For step 1 electrode calculation I made run_script.sh and submit it..The calculation read the input file but when it comes to read the pseudopotental file of C-GGA, it does not go further. The output.fdf file that is generated looks like follow Siesta Vers

[SIESTA-L] How to restart a calculation

Hi everyone!! I need to restart a calculation in Siesta3, how can i do it? Thanks in advance Walter -- Walter Alberto Cañón Mancisidor Químico, Licenciado en Química Candidato a Doctor en Química Laboratorio de Magnetismo Molecular Facultad de Ciencias Químicas y Farmacéutica Universidad de Chile

Re: [SIESTA-L] Question about ordern method

On 19 Jul 2011, at 14:37, Jan Sommer wrote: Dear all, this may be a simple question but it confuses me somehow. If I read papers about siesta they always describe the calculation with an order-n method. Does this method only apply by using "SolutionMethon ordern" and "SolutionMethod Diagon

[SIESTA-L] regarding the dispersion of ions in conducting polymers

--- On Mon, 18/7/11, Dr. Mohan L. Verma wrote: From: Dr. Mohan L. Verma Subject: regarding the dispersion of ions in conducting polymers To: siesta-l@uam.es Date: Monday, 18 July, 2011, 1:45 AM Dear all siesta users and developers I am interested to study the change in the electronic structu

[SIESTA-L] Are the Hamiltonian elements in NetCDF files in eV or Ry?

Hi, I am using SIESTA to output Hamiltonian via NetCDF format. I searched the manual and existing mailing lists, but found no discussion about the unit of Hamiltonian elements . Could anyone please tell me -- are the Hamiltonian elements in NetCDF files in eV or Ry? From my calculation, I guess i

[SIESTA-L] Question about ordern method

Dear all, this may be a simple question but it confuses me somehow. If I read papers about siesta they always describe the calculation with an order-n method. Does this method only apply by using "SolutionMethon ordern" and "SolutionMethod Diagon" scales with N^3 or does it apply for both v

Re: [SIESTA-L] The issue confused me when calculating the elastic constants with SIESTA.

Remember the tensor expression for Hooke's Law. You have a stress tensor sigma_ij and a strain tensor epsilon_kl and both are linked by the elasticity tensor C_ijkl, i.e. sigma_ij = C_ijkl*epsilon_kl, where i,j,k,l=1,2,3. In your case, you apply uniaxial stress in x direction, i.e. your strain

Re: [SIESTA-L] The issue confused me when calculating the elastic constants with SIESTA.

On 07/19/2011 08:02 PM, Roland Gillen wrote: Hi, I hope I'm not going on a limb here, but I think the idea is that you apply an uniaxial deformation on the unit cell and use this to extract the corresponding stresses in the three spacial directions. Due to the strain only been imposed uniaxia

Re: [SIESTA-L] The issue confused me when calculating the elastic constants with SIESTA.

Hi, I hope I'm not going on a limb here, but I think the idea is that you apply an uniaxial deformation on the unit cell and use this to extract the corresponding stresses in the three spacial directions. As such, you wouldn't want to relax the other two lattice vectors, as this would mean 3D