[Wien] STM simulation in wien2k
Dear wien2k users and administrators I am interested to know the detailed procedure of simulating STM images in wien2k. I did some research on google, and learned that the key quantity to be calculated is the partial charge density in a given energy range. This range is defined by the bias voltage of the simulated STM measurement. The command to be issued is “x lapw2 -emin V_bias”. The above is all I know for the moment. Can anyone give me a detailed description of “how to” step by step. In addition to the calculation, I would also like to know how to plot the STM image in both experimental modes, i.e. constant current and constant height modes. Thanks in advance Gang Li ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] STM simulation in wien2k
Maybe "Appendix A. STM Image Simulations: Theory & Implementation" in the dissertation by one of Prof. Marks students at the following link is of interest to you: http://www.numis.northwestern.edu/thesis/ThesisAndresHD.pdf However, I don't know if the lapw2STM code is available to the public. On 6/27/2014 3:35 AM, Gang Li wrote: Dear wien2k users and administrators I am interested to know the detailed procedure of simulating STM images in wien2k. I did some research on google, and learned that the key quantity to be calculated is the partial charge density in a given energy range. This range is defined by the bias voltage of the simulated STM measurement. The command to be issued is “x lapw2 -emin V_bias”. The above is all I know for the moment. Can anyone give me a detailed description of “how to” step by step. In addition to the calculation, I would also like to know how to plot the STM image in both experimental modes, i.e. constant current and constant height modes. Thanks in advance Gang Li ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] STM simulation in wien2k
The next version will include a modified lapw5 by L.Marks, such that also constant current simulations are possible. Am 27.06.2014 19:13, schrieb Gavin Abo: Maybe "Appendix A. STM Image Simulations: Theory & Implementation" in the dissertation by one of Prof. Marks students at the following link is of interest to you: http://www.numis.northwestern.edu/thesis/ThesisAndresHD.pdf However, I don't know if the lapw2STM code is available to the public. On 6/27/2014 3:35 AM, Gang Li wrote: Dear wien2k users and administrators I am interested to know the detailed procedure of simulating STM images in wien2k. I did some research on google, and learned that the key quantity to be calculated is the partial charge density in a given energy range. This range is defined by the bias voltage of the simulated STM measurement. The command to be issued is “x lapw2 -emin V_bias”. The above is all I know for the moment. Can anyone give me a detailed description of “how to” step by step. In addition to the calculation, I would also like to know how to plot the STM image in both experimental modes, i.e. constant current and constant height modes. Thanks in advance Gang Li ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] STM simulation in wien2k
The link that Gavin refers to provides information on doing STM simulations using MATLAB; the lapw2STM code is only for large biases (insulators) and even then probably not needed. as Peter's email hinted, a simpler method will be in the next release. On Jun 27, 2014 1:13 PM, "Gavin Abo" wrote: > Maybe "Appendix A. STM Image Simulations: Theory & Implementation" in > the dissertation by one of Prof. Marks students at the following link is > of interest to you: > > http://www.numis.northwestern.edu/thesis/ThesisAndresHD.pdf > > However, I don't know if the lapw2STM code is available to the public. > > On 6/27/2014 3:35 AM, Gang Li wrote: > > Dear wien2k users and administrators > > > > I am interested to know the detailed procedure of simulating STM images > in wien2k. I did some research on google, and learned that the key quantity > to be calculated is the partial charge density in a given energy range. > This range is defined by the bias voltage of the simulated STM measurement. > The command to be issued is “x lapw2 -emin V_bias”. > > > > The above is all I know for the moment. Can anyone give me a detailed > description of “how to” step by step. In addition to the calculation, I > would also like to know how to plot the STM image in both experimental > modes, i.e. constant current and constant height modes. > > > > Thanks in advance > > Gang Li > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
