Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization

It is not an issue that you find lattice parameters smaller than the experimental ones. This may depend on several factors, including the selection of the functional you use. The k-points should be inverse proportional to the lattice parameters. They don't have to be equal. The energy for

Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization

Maybe the selection of an improper pseudopotential can cause problems. You may have a look here https://departments.icmab.es/leem/siesta/Pseudopotentials/index.html for pseudopotentials for SIESTA. An option is to use the "atoms" code to produce your own pseudopotential, but this is something that

Re: [SIESTA-L] Lattice parameters shorter than crystal after optimization

I can not find any mistake in your calculations. Maybe you can use a different base. But, how do you know that the correct angle is 96^o and not 99^o ? Is this difference very important for you? I mean several theoretical approaches may have some differences with respect to the experiment, but

Re: [SIESTA-L] constr.f problems

Hi all. I believe however, that there is still a bag, at least if the cell is not constant. In that case interatomic forces are set to zero, but there are still forces from the stresses of the cell. Due to these forces atoms move. I have seen that recently in the Siesta 3.2 version. I don't know

RE: [SIESTA-L] When is convergence reached?

. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/˜fthenak ** * Dr Zacharias G. Fthenakis Research

RE: [SIESTA-L] When is convergence reached?

Structure and Laser (I.E.S.L.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/˜fthenak

Re: [SIESTA-L] When is convergence reached?

.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] Band Structure of ZnS

.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] generate executable file

. Fthenakis Research Associate Institute of Electronic Structure and Laser (I.E.S.L.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] correct k point sampling for the electrode, scattering and Tbtrans calculations

(FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] Electronic properties

://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] Error in calculation of phonon frequencies

2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak ** * Dr Zacharias G. Fthenakis Research Associate Institute of Electronic Structure and Laser (I.E.S.L.) Foundation

Re: [SIESTA-L] Error in calculation of phonon frequencies

. Fthenakis Research Associate Institute of Electronic Structure and Laser (I.E.S.L.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] Error in calculation of phonon frequencies

+30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak ** * Dr Zacharias G. Fthenakis Research Associate Institute of Electronic Structure and Laser (I.E.S.L.) Foundation

Re: [SIESTA-L] tensile strength

of Electronic Structure and Laser (I.E.S.L.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] partial band structure

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Re: [SIESTA-L] negative PDOS

and Laser (I.E.S.L.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak

Re: [SIESTA-L] LDA+U

for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak

Re: [SIESTA-L] LDA+U

Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak ** * Dr Zacharias G. Fthenakis

Re: [SIESTA-L] LDA+U

://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] Modifications in certain files for restarting a job

: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] Error with Atom Program

Research Associate Institute of Electronic Structure and Laser (I.E.S.L.) Foundation for Research and Technology Hellas (FO.R.T.H.) Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak **

Re: [SIESTA-L] problems with LDA+U for GaN

. Box 1527 71003 Heraklion Crete Greece Phone +30 2810 391824 FAX +30 2810 391305 webpage: http://esperia.iesl.forth.gr/~fthenak ** -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics