Re: [SIESTA-L] Current and I-V characteristic Transiesta/TBTrans

of course 2010/4/28 > > Is it possibe to obtain directly current and I-V characteristic using > Transiesta in (Siesta3.0)? > > thanks in advance, > > Malgorzata Wawrzyniak-Adamczewska > PhD UAM Poznan Poland >

[SIESTA-L] Compiling problem for SIESTA-3.0-rc1

Dear all When I compile the new released siesta (rc-1 version) using PGI, it interruptes when the siesta_cmlsubs.F90 is compiled, the information is listed below. But when I replace this file using that of SIESTA-3.0-b, the compilation can be complete. But I am not sure if the compilation after

Re: [SIESTA-L] electric response properties

You may want to consider an optical calculation, which calculates interband transitions, from which is retrieved the absorption coefficient and index, conductivity, real and imaginary dielectric constants, refractive index and reflectivity. From these plots you can see at what energies (in the vis

[SIESTA-L] electric response properties

I have a large primitive cell organic crystal that has red color to it. Components of this crystal before reaction are white. I was wondering if SIESTA can calculate some solid state (3D) electric response properties, such as absorption-fluorescence spectra or bandgap information that would allo

[SIESTA-L] Current and I-V characteristic Transiesta/TBTrans

Is it possibe to obtain directly current and I-V characteristic using Transiesta in (Siesta3.0)? thanks in advance, Malgorzata Wawrzyniak-Adamczewska PhD UAM Poznan Poland

Re: [SIESTA-L] configure: error: Could not determine flag to name executables

Jonas, You're actually very fortunate that your ifort does not work... version 11 is buggy and does not work for Siesta 3 - at least until now (see my previous email to Madran Mitra) it does not work. So, you have actually saved yourself the time it would take to compile siesta :) Download ifort 1

Re: [SIESTA-L] Compilation Error

Madan, I can't say much about the pgi compiler. However, about ifort 11, the file sent to the list by José Torres with the changes to Siesta 3 rc1 states EXPLICITLY that ifort 11 does not work for compiling siesta, and that users should stick to ifort 10.x (I personally recommend 10.1). Also, if y

Re: [SIESTA-L] configure: error: Could not determine flag to name executables

This is confusing since neither calls to compilers worked: [jbalt...@argon Obj]$ ifc -V ifc: Command not found. [jbalt...@argon Obj]$ ifort -V ifort: Command not found. It can't be true, though, I am pretty sure one of these compilers exist. How would I check for any other available compiler and

[SIESTA-L] Compilation Error

Dear All, (1) I am trying to compile Siesta3 Release candidate1 using PGI compiler (Version 10.4) and get this error : -- pgf90 -c -g -O0`FoX/FoX-config --fcflags` /d/Comp/s339/Src/timestamp.f90 pgf90 -c -g -O0`FoX/FoX-config --fcflags` /d/Comp/s339/Src/siesta_cmlsubs. F90 PGF

Re: [SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

Artem, Before proceeding to any other discussion: if this is indeed the complete input, then the results will be the same, since you don't specify the number of relaxation steps; Siesta uses the default value, which is zero. So nothing is moved, and all results are identical in what regards the po

Re: [SIESTA-L] configure: error: Could not determine flag to name executables

Jonas, If you are using ifc to invoke your intel compiler, it must be a quite old version, intel 8 or older. Is that so? What is happening here is that configure is trying to determine what it needs tfo create executables by making a series of calls to the compiler and it doesn't get anything in r