Re: [SIESTA-L] check *.IOCH file

Dear Alexander, Thank you very much, I tranfered the *.IOCH to *.XSF, I am trying to caclulate cbader charge density according to your blog. I have add the some charge in the core and saved the pesudo-core to the *.IOCH. while I am not so clear which part is the pesudo-core charge. Can you gvie me

Re: [SIESTA-L] Problem in installing parallel version of siesta 2.0.2

Dear All, Thanks a lot for the suggestion relating to compilation. I have compiled siesta successfully. Am running it in parallel. I read in the manual that for parallel execution, the keys BlockSize ProcessorY Diag.ParallelOverK true ( if K point parallelization) has to be included. my qu

Re: [SIESTA-L] Problem in installing parallel version of siesta 2.0.2

Somesh, Have you tried following the instruction the compiler gives you? That is, including -qzerosize among the compilation flags? Enclosed is a copy of my own arch.make I used to compile siesta in cineca, in the sp5 cluster, while I was at the ICTP. Notice that the flags include -qzerosize ...

[SIESTA-L] Problem in installing parallel version of siesta 2.0.2

Dear All, I am trying to install siesta-2.0.2 on sp6 IBM SP6 Linux - AIX (in cineca). The arch.make generated is as follows : # # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D

Re: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

The best option is to compile it with intel 10.1 as Madan says. However, even if ifort 11 is buggy, but I have recently compiled siesta using intell 11 both serial and parallel, and executed it accordingly. It is important that the environment variables are correctly set by using source /opt/intel

Re: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

Dear Cheraghchi, First check whether the paths are set correctly. In addition to the path corresponding to the compiler, you have to set path pointing to the 'include' and 'lib' directories of your compiler. Since you are using ifort 11.1, you have to either switch to an earlier version of ifort

RE: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

It should be under /Obj/FoX. Also, check the list logs, but I'm pretty sure I've read on here that the intel compiler version 11 is buggy and to compile siesta you need the old version (10). Best, Rob From: Hosein Cheraghchi [cheraghch...@yahoo.com] Sent: Tuesda

RE: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

Dear Rob, I was looking for config.log  announced in the directory Obj/, but I could not find it. Where can I find related config.log file. Best, hossein --- On Tue, 7/27/10, Koch, Robert J wrote: From: Koch, Robert J Subject: RE: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

RE: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

Hossein, Did you have a look at config.log? Cheers, Rob From: Hosein Cheraghchi [cheraghch...@yahoo.com] Sent: Tuesday, July 27, 2010 10:19 AM To: siesta-l@uam.es Subject: [SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl Dear Siesta Users and Dev

[SIESTA-L] Problem of Compilation Siesta-3.0-rc2 using ifort+mkl

Dear Siesta Users and Developers, In my system, it was already installed intel fortran compiler  11.1: the command: "which ifort" results in "/opt/intel/Compiler/11.1/064/bin/intel64/ifort".  Moreover, there is a  "mkl" folder with probably the same version as intel fortran compiler with the pa

Re: [SIESTA-L] check *.IOCH file

Is there another way to check the *.IOCH file except Plrho, because I still have problem to compile the Plrho IOCH, TOCH, LDOS, VH, RHO, DRHO all have the same format, so any tools valid for RHO would work for others /Util/Grid/ /Util/Contour/ /Util/Contrib/APostnikov

Re: [SIESTA-L] Phonon Dispersion of Graphene Sheet.

> Hi, > Thank you Prof. Postnikov and Mehmet for your quick replies. > > I do get 3 acoustic modes and 3 optical modes as I should since I just > have > a 2 point basis. > The problem is that one of the acoustic mode starts from zero and goes > negative immediately (Graph attached). I have tried in

Re: [SIESTA-L] Phonon Dispersion of Graphene Sheet.

Dear Juzar, Your problem is related with ZA branch (so-called out-of-plane acoustical branch) which occur around the gamma-point as an artifact of insufficient mesh size that we encountered in some of our calculations. We usually increase the mesh points along the z-axis so that the negative frequ

Re: [SIESTA-L] Phonon Dispersion of Graphene Sheet.

Hi, Thank you Prof. Postnikov and Mehmet for your quick replies. I do get 3 acoustic modes and 3 optical modes as I should since I just have a 2 point basis. The problem is that one of the acoustic mode starts from zero and goes negative immediately (Graph attached). I have tried increasing the me

Re: [SIESTA-L] Phonon Dispersion of Graphene Sheet.

Dear Jusar, The equilibrium lattice and positions that i sent to you was obtained by LDA. You should do some lattice-relaxation if you want to use GGA. Also you should pay attention to the significant figures. For example you should use 0.333 instead of 0.333. MeshCutoff is also important.