Re: [SIESTA-L] BUG report, tbtrans in development version (TBTrans_rep)
Hi Dear Andersen: For TBT trance computation we need electrode.TSHS, scatter.TSHS and scatter.TSDE, is it right? For electrode.TSHS we introduce TS.HSFileLeft./electrode.TSHS and TS.HSFileRight ./electrode.TSHS in input file of TBTtrance but my question is how the code understand about scatter.TSHS and scatter.TSDE? Is needed to introduce them in input file? If yes please tell me how? Excuse me another question that i have is for each TS.Voltage i have to repeat my calculation for scatter for getting scatter.TSHS and scatter.TSDE in that specific voltage for using them in TBTtrance part? when I use transiesta to calculation a scatter region (SR) after the electrode calculation,I have to set the TS.Voltage in the SR inputfile! After the SR calcultion, I use the tool TBTtrans to calculate the current and transmission, again in the inputfile I will set TS.Voltage .MY question is :I get one current point for one TS.Voltage set, if I want to calculate 10 points at 10 bias point,I have to run 10 transiesta tasks for the 10 bias respectively and for each bias I run TBTtrans to get 10 current points? For one current point,TS.Voltage in the inputfile for tansiesta run must be the same as the TS.Voltage in the input for the later TBTtrans calculation ? In the manual ,it says use the same inputfile for a transiesta run and TBTtrans run ! Thanks a lot On Fri, Nov 15, 2013 at 11:19 PM, Nick Papior Andersen nickpap...@gmail.com wrote: Dear all, a colleague of mine has brought me to the attention of this bug. Bug occurs when: 1) You perform a transiesta calculation with k-points. 2) You perform a tbtrans calculation ONLY at the gamma point. The Hamiltonian for the device region will in the above case be wrong, hence the transmission and DOS will be wrong. I am very sorry for this. To be explicit: 1) Calculate transiesta with: %block kgrid_monkhorst_pack 2 0 0 0 2 0 0 0 2 %endblock kgrid_monkhorst_pack 2) Calculate tbtrans with %block kgrid_monkhorst_pack 1 0 0 0 1 0 0 0 1 %endblock kgrid_monkhorst_pack Please find a corrected source on the website (it is updated today the 15 of November). Please check your calculations if the above applies to your system and report back if any problems occur. Kind regards Nick
Re: [SIESTA-L] BUG report, tbtrans in development version (TBTrans_rep)
Dear Mostafa 2013/11/17 Mostafa Shabani mostafa.nanophys...@gmail.com Hi Dear Andersen: For TBT trance computation we need electrode.TSHS, scatter.TSHS and scatter.TSDE, is it right? For electrode.TSHS we introduce TS.HSFileLeft./electrode.TSHS and TS.HSFileRight ./electrode.TSHS in input file of TBTtrance but my question is how the code understand about scatter.TSHS and scatter.TSDE? Is needed to introduce them in input file? If yes please tell me how? This is very well explained in the manual, the examples in the test directory can also be used as guidelines for how to setup an input file. Excuse me another question that i have is for each TS.Voltage i have to repeat my calculation for scatter for getting scatter.TSHS and scatter.TSDE in that specific voltage for using them in TBTtrance part? when I use transiesta to calculation a scatter region (SR) after the electrode calculation,I have to set the TS.Voltage in the SR inputfile! After the SR calcultion, I use the tool TBTtrans to calculate the current and transmission, again in the inputfile I will set TS.Voltage .MY question is :I get one current point for one TS.Voltage set, if I want to calculate 10 points at 10 bias point,I have to run 10 transiesta tasks for the 10 bias respectively and for each bias I run TBTtrans to get 10 current points? For one current point,TS.Voltage in the inputfile for tansiesta run must be the same as the TS.Voltage in the input for the later TBTtrans calculation ? In the manual ,it says use the same inputfile for a transiesta run and TBTtrans run ! Yes, you are correct. Kind regards Nick Thanks a lot On Fri, Nov 15, 2013 at 11:19 PM, Nick Papior Andersen nickpap...@gmail.com wrote: Dear all, a colleague of mine has brought me to the attention of this bug. Bug occurs when: 1) You perform a transiesta calculation with k-points. 2) You perform a tbtrans calculation ONLY at the gamma point. The Hamiltonian for the device region will in the above case be wrong, hence the transmission and DOS will be wrong. I am very sorry for this. To be explicit: 1) Calculate transiesta with: %block kgrid_monkhorst_pack 2 0 0 0 2 0 0 0 2 %endblock kgrid_monkhorst_pack 2) Calculate tbtrans with %block kgrid_monkhorst_pack 1 0 0 0 1 0 0 0 1 %endblock kgrid_monkhorst_pack Please find a corrected source on the website (it is updated today the 15 of November). Please check your calculations if the above applies to your system and report back if any problems occur. Kind regards Nick
[SIESTA-L] BUG report, tbtrans in development version (TBTrans_rep)
Dear all, a colleague of mine has brought me to the attention of this bug. Bug occurs when: 1) You perform a transiesta calculation with k-points. 2) You perform a tbtrans calculation ONLY at the gamma point. The Hamiltonian for the device region will in the above case be wrong, hence the transmission and DOS will be wrong. I am very sorry for this. To be explicit: 1) Calculate transiesta with: %block kgrid_monkhorst_pack 2 0 0 0 2 0 0 0 2 %endblock kgrid_monkhorst_pack 2) Calculate tbtrans with %block kgrid_monkhorst_pack 1 0 0 0 1 0 0 0 1 %endblock kgrid_monkhorst_pack Please find a corrected source on the website (it is updated today the 15 of November). Please check your calculations if the above applies to your system and report back if any problems occur. Kind regards Nick
