[SIESTA-L] Problem compiling STM in siesta-3.1

the following compilation flags: -c -g -O2 -ip -pad. Any advice would be greatly appreciated, Martin Zoloff /usr/local/src/siesta-3.1/Util/STM/ol-stm/Src/../../../../Src-ModPt/parallelsubs.F(19): error #7002: Error in opening the compiled mo

Re: [SIESTA-L] Problem with Minimum split_norm parameter

arcos " Indeed, changing the compilation optimization from -O3 to -O2 solved my problems... Hope this helps! Cheers, Martin Zoloff -- Universidad Nacional de Córdoba Facultad de Ciencias Químicas Departamento de Matemática y Física Edificio Integrador - Subsuelo Ciudad Universitaria X5000HUA - Có

Re: [SIESTA-L] how to plot charge density by Xcrysden?

of diff_rho_eng.f, runtime error: invalid > argument". I am sure I used the same mesh cutoff and lattice constant. Could > you please give some hint to solve this problem? Thank you very much. > > Cheers, > > Zhen Zhu > > Department of Physics, > Michigant State Univer

Re: [SIESTA-L] how to plot charge density by Xcrysden?

e by denchar, I am checking it, > and show the result after. > Thank you very much again > I will be very appreciated that Martin Zoloff you can send your own code > after translation. I will compare these results and paste them here > > Best regards > Gao Min > > >

Re: [SIESTA-L] how to plot charge density by Xcrysden?

Dear Gao Min, I guess there are two different ways to accomplish your goal: 1) As suggested by Prof. Postnikov you can create 3 XSF files, say one for the molecule adsorbed onto the surface, one for the isolated molecule and finally one for the clean surface. These, of course, would have to come

Re: [SIESTA-L] error in compiling eig2dos.f

It worked fine now! I compiled eig2dos with f95 and ifort and in both cases the same result was produced. I attached the resulting DOS file... Regards! Martin On Wed, Jan 26, 2011 at 11:17 AM, Valentin V. Karasiev wrote: > try attached file > > > > On 01/26/2011 09:51 AM, sheetal sharma wrote:

Re: [SIESTA-L] error in compiling eig2dos.f

Hi! I have checked the .EIG file you attached and it has the 2nd line line missing where you should find the number of bands, spin components and k-points. Take a look at the blog suggested a couple of e-mails earlier, it's very clear... Regards, Martin On Wed, Jan 26, 2011 at 11:21 AM, sheetal s

Re: [SIESTA-L] Problem running parallel siesta

Hi Roberto, Thanks for your answer. I re-compiled siesta with the changes in the arch.make file as you suggested: # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autono

[SIESTA-L] Problem running parallel siesta

Hi everyone, I am trying to run a parallel compilation of siesta-3.0-rc2 on my laptop. I have successfully compiled (or so I thought) siesta with openmpi-1.4.2 with BLAS, lapack-3.2.2, BLACS and scalapack-1.8.0 downloaded from netlib.org and compiled with gfortran. When I run the siesta executable

Re: [SIESTA-L] Problem with WSXM

Sorry! my mistake... I meant LDOS. I actually can read the XV file with WSXM, but not the LDOS or RHO files... I was thinking that maybe because these files are binary and I should convert them into regular ASCII files...??? Martin Zoloff On Sun, Jul 25, 2010 at 12:02 PM, Руслан Жачук wrote

[SIESTA-L] Problem with WSXM

ed the 3.0 version of WXSM in windows 7 home premium. Thanks in advance... Martin Zoloff -- Universidad Nacional de Córdoba Facultad de Ciencias Químicas Departamento de Matemática y Física Edificio Integrador - Subsuelo Ciudad Universitaria X5000HUA - Córdoba Argentina Tel/Fax. +54 351 434-4972

Re: [SIESTA-L] about the eig2dos code

M > > > Dear Martin, > Thank you very much. > Cheers, > Wan > > > -- > *From:* Martin Zoloff > *To:* siesta-l@uam.es > *Sent:* Tue, May 18, 2010 7:48:49 PM > *Subject:* Re: [SIESTA-L] about the eig2dos code > > Dear Wan, &

Re: [SIESTA-L] about the eig2dos code

Dear Wan, There is a brief explanation in the commented text at the beggining of the eig2dos code. You have to modify by hand the EIG file you obtained from the siesta calculation in order to add the missing values,ie the broadening constant, the number of points and the energy window. The first l

Re: [SIESTA-L] Zeobuilder

ork with my copy of zeobuilder's git repository, but if you have > any troubles with them - don't hesitate to contact me. > Cheers, > Bartek > > > > From: Martin Zoloff [mezol...@gmail.com] > Sent: Friday, April 16, 2010 11

Re: [SIESTA-L] The block of ExternalElectricField is not working inSIESTA-3b and TranSIESTA

Dear Liangzhi Kou, I have encountered the same problem with siesta-3.0-b, but havent'n gone any further into solving this issue. It is as you put it in your previuos message, the external electric field block is completely bypassed. Cheers, Martin Zoloff 2010/4/18 寇良志 : > Is ther

[SIESTA-L] Zeobuilder

Dear Siesta Users, I would very much appreciate it if anyone who uses Zeobuilder as GUI could give me the plugin to work with SIESTA. Thank you very much. Cheers, Martin.- -- Universidad Nacional de Córdoba Facultad de Ciencias Químicas Departamento de Matemática y Física Edificio Integrador - S