[SIESTA-L] Graphene nanoribbon structural relaxation

Dear Siesta 3.0 beta users! Thank you for you time. I calculate the band structure for different types of graphene based ribbons and I encountered with the following problems: 1) To calculate the BS for pristine NR I used the relaxation part MD.TypeOfRun CG MD.VariableCell .true. MD.NumCGsteps 40

[SIESTA-L] Re: LDA+U

Hi Pablo, I am going to answer this with a copy to the list, because I am not an expert in LDA+U (even though I have to say I think I have learned a not-too-negligible bit about it after starting my current work) and I think that the whole list could benefit from it. Plus, maybe someone on the lis

[SIESTA-L] absorption/emission in crystal

Hi all, can siesta perform conventional TDDFT, e.g. calculate absorption/emission properties? A pretty common problem I am trying to solve: calculate vertical excitations with crystal structure optimized in ground state and then again in excited state. That would give me absorption/emission pro

[SIESTA-L] what's the Qsol

Dear All: There are four quantities (qc0, qcn0，Qsol,Qtot) about electric charge in transiesta calculation(shown as following). >From SIESTA: Efermi= -4.805 qc0 : 0.000 qcn0 : 456.635 nou,NGL,NGR:3731 832 832 TranSiesta: Qsol,Qtot: 483.480 957.0001.000 transies

Re: [SIESTA-L] Compilation Error

Dear Dr.Marcos, Thank you so much for the help. Following ur suggestion, I could run Siesta 3.0 with ifort 10.1 It appears like the ifort 11.1 does not compile the FoX library correctly. I followed these steps : * Using ifort 10.1, the FoX was compiled first. * Using mpif90 (ifort 11.1), the ma

Re: [SIESTA-L] VDW - DRSLL error

Dear Dr.Jose, Thank you so much for the clarification. I could perfom the calculations using the development trunk 345. sincerely - Madan On Mon, May 17, 2010 at 10:06 AM, Jose A. Torres wrote: > Dear Madan Mithra: > > There is no mistake, siesta-3.0 does not include the > VdW functional while

Re: [SIESTA-L] ask the unit about the MM.potential again.

Dear Fen, I have done some test calculation on a molecular crystal using Grimmes DFT-D as well as Dion's functional. I used the following settings : %block MM.Potentials 1 1 Grimme 60.710 5.488 #Carbon & Carbon 1 2 Grimme 60.710 4.636 #Carbon & Hydrogen 1 3 G

[SIESTA-L] help to analyse the result of wavefunction...

Dear All, First of all, thank you for your time. I’m learning to analyze the results, such as to visualize the molecular orbital and also look into the DOS and PDOS et. al. But when go through the Denchar program and its user guide, I cannot really catch it idea and had some problem. I wonder if s

[SIESTA-L] ask the unit about the MM.potential again.

Dear all, I have to ask the unit about the MM.potential again for noanswer last week. I want to know unit of C6 in MM.potental for Grimme option because the manual did not mention it. Also the meaning of the "sum of the van der Waals radii for the interacting species" is just summing up the vander