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

Artem, For a moment I thought I was completely hallucinating about my previous experience with graphene :) but then I remembered that if you don't set a variable explicitly in the input, the default values are used. I have just run a variable-cell calculation for graphene using your input and, ind

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

Dear Marcos, Thank you once again. I recalculated the same jobs (systems) with MD relaxation parameters: MD.TypeOfRun CG MD.NumCGsteps 50 to compare the results. The results are the same no matter with or without relaxation steps (no changing in structural parameters at the end of calculations com

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

Hello Kyoung, You can find current calculated for a certain voltage value in *.out file The problem is that I have not found how to set loop for Voltage/Bias i.e. How to obtain directly I-V characteristic :( But of course having T(E) (and DOS(E) in general) for certain Voltage You can apply Lan

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] Re: constraints do not constrain

Surprisingly, even with constraints separated with space rather than tab it still does not work, there is no constraints applied. I will try some suggestions posted by others, e.g. Z matrix or constraining in certain directions. Incidentally, does anybody have windows executable of the latest r

Re: [SIESTA-L] read pseudopotential error

HI,Mingsen, Maybe,change the name of psedopotential file Au_pbr.vps to Au.vps if you use symbol Au in *.fdf.Always I use the *.psf file to calculation.Maybe I am wrong,because I am not familiar with *.vps file. 2010-04-29 Guangping Zhang 发件人: Mingsen Deng 发送时间: 2010-04-29 20:48 主 题: [SIES

[SIESTA-L] read pseudopotential error

Hi, Dear all, When I installed siesta, I did a test calculation. But the following error was appeared. I have tried for many times and could not find the reason. Could you help me? ** End of input data file * reinit: --

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

Thank You very much for your answer, Malgorzata 29/4/2010, "Guangping Zhang" napisał/a: >Hi,Malgorzata , >You can obtain one current for one calculation in which you can only set one >bias. > >2010-04-29 > > > >Guangping Zhang > > > >ĺ��äťśäşş: >ĺ��é��ć�śé�´: 2010-04-29 16:06 >丝 é˘�: Re: [S

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

Hi,Malgorzata , You can obtain one current for one calculation in which you can only set one bias. 2010-04-29 Guangping Zhang 发件人: 发送时间: 2010-04-29 16:06 主 题: Re: [SIESTA-L] Current and I-V characteristic Transiesta/TBTrans 收件人: siesta-l@uam.es Hello, In which file I can find the res

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

Hello, In which file I can find the results (current)? All I managed to was obtaining transmission coefficient T(E) and DOS(E) for a certain Voltage value. For example I cannot find -in the Manual- how to set the Voltage range... Thanks, Malgorzata 29/4/2010, "Mingsen Deng" napisał/a: >of co