I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it is not so easy!
On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda <kcsdayana...@yahoo.com> wrote: > Dear Prof. L. Marks > > Thank you very much for quick response. > > This is a (semiconductor) oxide. Can you please let me know the correct > way I have to follow to create this structure with vaccuum,? any code, etc.? > > My target is calculating the "work function". > > Thank you in advance > > Daya > > > > On Friday, October 19, 2018 2:25 PM, Laurence Marks < > l-ma...@northwestern.edu> wrote: > > > Is this a metal, single element compound or an oxide (insulator)? If it is > a compound probably none of the methods is right. Otherwise all are equally > right or wrong. (30 bohr seems to be anomalously large.) > > On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda <kcsdayana...@yahoo.com> > wrote: > > Dear developers and users > > > I need to generate a supercell for a CYZ structure for workfunction > calculation with WIEN2k 18.2. > However "supercell" program in Wien2k does not support this group. Hence I > found two other methods to create the supercell. > > one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) > with orthorhombic structure.Thus I thought to create a supercell of the > size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction. > > In the second method, by using METADISE code, I can create a surface along > 010 and then the supercell based on that and add the vacuum. > > I felt that VESTA method is easy to do. But I am bit hesitated if I am has > a wrong structure with VESTA (missing symmetry or anything). > > Can someone please let me know, if you know, which is the correct way? or > what is wrong with VESTA method? > > I am waiting for your answer to continue my calculation > > Thank you for your valuable comments > > Daya > > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu <http://muri4d.numis.northwestern.edu/> > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D3_31Anui6GQufT_Dn_g0ABCztXiXRw8P9wmXo9XcR0&s=HKwu58hTSfrqwhG3TVAPZKcMaR03RgchWDQdk0hM0_8&e=> > Co-Editor, Acta Cryst A > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D3_31Anui6GQufT_Dn_g0ABCztXiXRw8P9wmXo9XcR0&s=0E6ZrxrfbsVflAyJzJfw5rnmVE6zyZaYwBoT6abR804&e=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D3_31Anui6GQufT_Dn_g0ABCztXiXRw8P9wmXo9XcR0&s=6jYPurl2F2cJuMIl5NvLKCLHIPvUfS5yfPiSQBBZtZA&e=> > > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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