[SIESTA-L] Position of the Fermi level in semiconductor

Dear Siesta users, I've calculated bandstructure for the B-doped carbon nanotube; (7,0) zigzag nanotube with a band gap of ~0.2 eV. With substitutional B (acting as an acceptor), the top of the valence band is partially filled. That is the Fermi level is slightly below the top of the va

Re: [SIESTA-L] Calculated Gold resistivity

Dear Jose, I appreciate your kind explanation. It was really helpful to understand the system. Regards, Kyoung Quoting "Jose A. Torres" : Dear Kyoung: When it comes to I-V characteristics of molecular size devices, comparisons to experimental results is not straight forward. Even if ther

[SIESTA-L] Calculated Gold resistivity

Dear Siesta users, I've followed tutorials for TranSiesta (which was done TS school 2009) For one of the exercise, Gold_111, I have some general questions. I calculated I-V characteristic for a given strcture and the electrical resistivity is estimated to be ~ 58 *10^(-7)ohm m, which is muc

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

Dear Malgorzata and Guangping, I understand that one current value is obtained for one T calculation at one voltage. Then, let say, I have one set of T(E) for certain voltage, how can I get the current from T(E)? Should I solve the Landauer formula for the current? Can you give me more deta

[SIESTA-L] Energy is never converged during SCF loop.

Dear Siesta users, I've been in trouble to relax structure using siesta. During each SCF run, the free energy and harris energy were never converged. Also, free energy and harris energy didn't match each other at all. The structure I made is Si/SiO2/Si structure with two O vacancies in the

Re: [SIESTA-L] Tbtrans - Kpoint error

Dear Frederico, I really appreciate your advice. As you mentioned, I checked my structure in electrode and scattering region. The system I calculated is graphene nanoribbon structure and I used two units in z-direction for the electrode (left and right) and four units for the scattering regi

[SIESTA-L] Tbtrans - Kpoint error

Dear all. After solving my previous input reading error, now I'm trying to use transiesta code. For electrode and scattering region, transiesta code ran successfully. After obtaining all TSHS files for electrod and scattering region, I ran tbtrans code...but it did not work. As the manua

Re: [SIESTA-L] Input reading error

Thanks for all valuable suggestions. First, I'm using MVAPICH 1.0.1 and searched error related with reading input. With my friend's help, I just realized that somehow, standard input is not working. So, we instead named my input fdf to INPUT_DEBUG, which is the default input file. Since thi

[SIESTA-L] Input reading error

Dear All siesta users! I have some random(?) errors. With the same input fdf file, it ran successfully, but due to lack of time, it didn't converge well. So, I just start over using the same fdf file with increased time. ( I didn't restart from the previous run). But, this time, unexpected

Re: [SIESTA-L] Error:Segmentation fault(Resolved)

Thanks for all valuable advices. I recompiled the code with diferent libraries and now, the code is working fine. As a reference, I put my library information before/after change. -> old one BLAS_LIBS=/opt/apps/intel10/gotoblas/1.30/libgoto_ilp64_mp.a LAPACK_LIBS=$(TACC_MKL_LIB)/lib

Re: [SIESTA-L] Error:Segmentation fault

Dear Marcos, Thanks for your valuable advices. As you mentioned, I checked the fdf file, but all input parameters are the same in the file in the example included in the siesta package. Also,currently, the compiler I'm using is mpif90 for the parallel run. I attached the arch.make file crea

[SIESTA-L] Error:Segmentation fault

Hello, all Siesta users!! I'm a new user of siesta. Recently, I just compiled siesta-3.0-b without any problem. But, I got some problems when I ran small test jobs. The error message is following (for 4 node parallel run) forrtl: severe (174): SIGSEGV, segmentation fault occurred forrtl: se