[Wien] How to generate Honeycomb structure
Dear Xevier, Thank you very much for you quick reply. I will try according to your suggestions. With kind regards, On Sun, Oct 7, 2012 at 1:47 PM, Rocquefelte wrote: > Dear Alpa Dashora, > > The present question appears to be out of the scope of the wien-list. > However, I can simply say that a simple way to generate the 1H-MoS2 > structure is to start from the 2H-MoS2 structure and remove one layer in > such a way to create a 2D structure. > > My strategy would be to use an external program such as Endeavour > (crystalimpact). Based on the cif file of 2H-MoS2, I will: > 1/ Open the cif file in endeavour > 2/ transform the structure in P1 symmetry. > 3/ remove one layer. > 4/ add a vaccum region (20 angstrom) > 5/ search the new symmetry > 6/ save in cif format > 7/ open it in WIEN2k --> cif2struct to generate the struct file. > > Another strategy is to use supercell program in WIEN2k. In this second > case, you will also have the possibility to add a vaccum region. However, > don't forget to remove one layer in such a way to transform 2H- in 1H-MoS2. > > Best Regards > > Xavier > > > Le 07/10/2012 09:30, alpa dashora a ?crit : > > Dear Wien2k Users, > > I wish to generate structure file of 1H-MoS2 (honeycomb structure). Can > anybody help me, how to generate this 2D structure in Wien2k? > What will be the space group and atomic positions? > > Thanks in advance. > > With kind regards, > -- > Alpa Dashora > > > ___ > Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121007/1ab05336/attachment.htm>
[Wien] How to generate Honeycomb structure
Dear Wien2k Users, I wish to generate structure file of 1H-MoS2 (honeycomb structure). Can anybody help me, how to generate this 2D structure in Wien2k? What will be the space group and atomic positions? Thanks in advance. With kind regards, -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121007/383c4273/attachment.htm>
[Wien] How to generate Honeycomb structure
Dear Alpa Dashora, The present question appears to be out of the scope of the wien-list. However, I can simply say that a simple way to generate the 1H-MoS2 structure is to start from the 2H-MoS2 structure and remove one layer in such a way to create a 2D structure. My strategy would be to use an external program such as Endeavour (crystalimpact). Based on the cif file of 2H-MoS2, I will: 1/ Open the cif file in endeavour 2/ transform the structure in P1 symmetry. 3/ remove one layer. 4/ add a vaccum region (20 angstrom) 5/ search the new symmetry 6/ save in cif format 7/ open it in WIEN2k --> cif2struct to generate the struct file. Another strategy is to use supercell program in WIEN2k. In this second case, you will also have the possibility to add a vaccum region. However, don't forget to remove one layer in such a way to transform 2H- in 1H-MoS2. Best Regards Xavier Le 07/10/2012 09:30, alpa dashora a ?crit : > Dear Wien2k Users, > > I wish to generate structure file of 1H-MoS2 (honeycomb structure). > Can anybody help me, how to generate this 2D structure in Wien2k? > What will be the space group and atomic positions? > > Thanks in advance. > > With kind regards, > -- > Alpa Dashora > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121007/c927d03e/attachment.htm>
