RE: [SIESTA-L] why the curve of Conductance-Energy of graphene sheet is not symmetrical?

Dear zhengdong: Why do you use occupation function is MP? And the MD.TypeOFRun is Verlet? Normally we use FD and CG for the two terms? Lihong From: Zhendong Guo [mailto:zhendongguo...@gmail.com] Sent: Thursday, November 11, 2010 1:17 PM To: siesta-l@uam.es Subject: [SIESTA-L] why the curve

[SIESTA-L] very different results using SZ and DZP basis for Al nanowire in external electric field.

Dear all, Normally DZP can give more accurate results than SZ. Is this still true when there is an external electric field? One method to generate polarization orbital is to add a small electric field to the orbital wanted to be polarized. Does this will affect the accuracy of DZP when it is appli

[SIESTA-L] which file includes the data of transmission?

Dear all, I am using transiesta to calculate the currents, however I don't know which file generated includes the data of transmission. Could you tell me? Thank you in advance. Zhendong Guo

[SIESTA-L] MD Simulation aborts

Dear all, when I start a MD simulation, with MD.TypeOfRun Nose or ParrinelloRahman, the SIESTA aborts after one self consistent field loop with the error message: Fortran runtime error: File 'someLabel.PR_RESTART' does not exist. (in the case of parrinellorahman). Shouldn't be there such a file be

Re: [SIESTA-L] MD Simulation aborts

Hi Gary, You have to specify UseSaveData false for this file to be created. Regards, Andrey. В Wed, 10 Nov 2010 13:02:08 +0100 Gary Klindt пишет: > Dear all, > > when I start a MD simulation, with MD.TypeOfRun Nose or > ParrinelloRahman, the SIESTA aborts after one self consistent field > l