[Wien] STM simulation in wien2k

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

Re: [Wien] wien2k with conventional cell?

e without symmetry. > > > On 10/29/2013 10:18 AM, Gang Li wrote: > >> Dear Prof. Blaha >> >> Thank you for your reply. This is actually a 'have-to' in my case, >> as these unit cell vectors are convenient for me to construct a slab >> (from the maxim

Re: [Wien] wien2k with conventional cell?

ive a,b,c (a/sqrt(2)) and alpha,beta,gamma (as > angles between your basis vectors). > In addition you have to transform the positions of As into fractions of > these vectors > > > On 10/29/2013 09:13 AM, Gang Li wrote: > >> Dear all, >> >> As a follow-u

Re: [Wien] wien2k with conventional cell?

wien2k with these unit vectors? best, Gang On Mon, Oct 28, 2013 at 10:29 PM, Gang Li wrote: > Dear Oleg > >Thank you so much. This is exactly what I want to know. Once a time, I > thought to have wien2k to skip the symmetry analysis, however, I > encountered some other pro

Re: [Wien] wien2k with conventional cell?

0.000 > 0.000 0.000 1.000 > 1 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. > 1 > > On 28/10/2013 4:06 PM, Gang Li wrote: >> Dear wien2

[Wien] wien2k with conventional cell?

Dear wien2k experts: I am wondering if it is possible for wien2k to run with conventional cell instead of primitive cell? If it is, could anyone figure out to me how this is realized in practice. thanks, Gang ___ Wien mailing list Wien@zeus.theochem