Re: [SIESTA-L] Phonon-DOS

Hei, It might be possible for IR intensities using ase package (https://wiki.fysik.dtu.dk/ase/). Unfortunately the ASE-implementation does not fully support siesta calculation for IR intensities (the calculation of dipole moment is not there for siesta but it should be easy to add). Alternatively

Re: [SIESTA-L] TranSiesta

Dear All, I disagree with Dr. Torres: in case Siesta is not having some method built in it is useful for users to know in which codes the desired option is present. Open competition between codes should benefit users. terveisin, Markus --www=http://www.iki.fi/markus.kaukonen --markus.kauko...@

[SIESTA-L] Fwd: Fermid: qtot,sumq= 2687.9999999999736 NaN

Sorry the previous message (Fermid: qtot,sumq= 2687.99736 NaN), I had messed up with compilers, now siesta 2.02 works fine. Markus

[SIESTA-L] Fermid: qtot,sumq= 2687.9999999999736 NaN

Dear Siesta, I'm trying to run a two crossed nanotube (14,0) calculation with ~672 atoms and diagonal solution method (the full input fdf-file below). Getting the following error with a computer that should have plenty of memory (10GB) and with Siesta 2.02 I tested additionally taking either of the

[SIESTA-L] infrared intensities, solved?

Dear Siesta, There was no response to my infrared question (see below). Luckily, they have now implemented infrared intensities in the ASE package which can drive Siesta. https://wiki.fysik.dtu.dk/ase/ Terveisin Markus >Dear Siesta, >In the manual (siesta 2.0.2 page 41) it is said: >>The Bo

[SIESTA-L] infrared peak intensities ?

Dear Siesta, In the manual (siesta 2.0.2 page 41) it is said: >The Born efective charges allow the calculation of LO-TO splittings and >infrared activities. >The version of the Vibra utility code in which these magnitudes are calculated >is not yet >distributed with Siesta, but can be obtained

[SIESTA-L] On tutorials

Dear Siesta, >The amplitude of variations of the sum of forces (around zero), >periodic with the step of the real-space mesh, >does indeed depend on MeshCutoff and can be gradually suppressed >when increasing the latter. >See tutorials on the Siesta web page on this subject. >Best regards >Andrei

[SIESTA-L] Reproducing VASP k-points

Dear Siesta, In VASP manual it is stated (http://cms.mpi.univie.ac.at/vasp/vasp/node61.html) >We strongly recommend to use only Gamma centered grids for hexagonal lattices. >Many tests we have performed indicate that the energy converges significantly >>faster with $\Gamma$ centered grids than w