Re: [SIESTA-L] [SUSPECTED-SPAM] [SIESTA-L] Question about polarization

ravi, you are correct. make sure volume is in m^3.. s.auluck > Dear SIESTA users, > > I am trying to do the calculation of piezoelectric coefficients for bulk > ZnO > with a unit cell consisting of 4 atoms. > Coefficient (d33) is calculated as the slope of polarization vs strain > curve. Strai

[SIESTA-L] E option in PAO.Basis

Dear SIESTA users, I am learning how to set up the soft confinement with TiO2 system with siesta-2.0.1. I found that whether I have apply the soft confinement or not, the basis in output is the same. for both specifications O 3 0.09 n=202 4.601 2.082 1.00

[SIESTA-L] Question about polarization

Dear SIESTA users, I am trying to do the calculation of piezoelectric coefficients for bulk ZnO with a unit cell consisting of 4 atoms. Coefficient (d33) is calculated as the slope of polarization vs strain curve. Strain is dimensionless and therefore the units of d33 is same as that of polarizati

Re: [SIESTA-L] Still energy differences and BSSE corrections

What is DZP-DZP for Fe, and DZP-DZ for C Yes, BSSE will always reduce the binding energy (cohesion energy, solvation enthalpy, etc.) since without ghosts, the total energy will always be higher than with ghosts. I would say that ghosts around C would be more important than in Fe, since F

Re: [SIESTA-L] parameters for Si slab calculation

Erratum: I meant 1000 K, instead of 100 K, in the previous message. Jose

Re: [SIESTA-L] Still energy differences and BSSE corrections

Roberto Veiga wrote: Hello, in PRB 214103 (2003), for the Fe16C1 system (BCC iron with a carbon atom in an octahedral site), the solution enthalpy at 0 K is defined as H=E(Fe16C1)-E(Fe16)-E(C), being E(C) the total energy per atom in graphite and the meaning of the other ones is straightfor

[SIESTA-L] Still energy differences and BSSE corrections

Hello, in PRB 214103 (2003), for the Fe16C1 system (BCC iron with a carbon atom in an octahedral site), the solution enthalpy at 0 K is defined as H=E(Fe16C1)-E(Fe16)-E(C), being E(C) the total energy per atom in graphite and the meaning of the other ones is straightforward. They have obtained

Re: [SIESTA-L] gen-basis usage error

Quoting Charles Chen <[EMAIL PROTECTED]>: Hi, All Siesta users, Can anyone help me on this? I have compiled the gen-basis under Src. Following the manual, I tried to generate the basis file under Ti/. Then the error comes out like this [0] MPI Abort by user Aborting program ! [0] Aborting pr