Re: [SIESTA-L] change DOS as increasing supercell size
you have to consider zone folding2x2x2 BZ is 1/8 of 1x1x1 BZ > Dear Sonu and Sushil, > > Thank you for your reply. But the point is that the position of states in > the energy spectrum changes as I increase the supercell size!!! What do > you > think of that? > > > Best regards > Mohammad > > > On Sat, Aug 12, 2017 at 4:16 PM, Sonu Kumar <1009uku...@gmail.com> wrote: > >> Increasing supercell size changes the concentration of defects, that is >> why you see >> changes in DOS. >> >> bests, >> sonu >> >> >> *===* >> With kind regards, >> Dr. S Kumar, Post doctoral fellow >> Physical Sciences and Engineering Divison, >> IBN Sina Building, KAUST, >> Thuwal, KSA >> *===* >> >> On Tue, Aug 8, 2017 at 3:55 PM, MB MB wrote: >> >>> Dear SIESTA users, >>> >>> I really need your help. I am studying defects in MoS2 2D structures. >>> As I increase the size of the supercell from 5*5 to 8*8, the position >>> of >>> defects states changes in DOS diagram >>> >>> I use DZP basis set and default values to create orbitals. >>> Is there any suggestion why this happens and how to fix it? >>> >>> Best regards >>> Mohammad Bahmani >>> >> >> > -- Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 IndiaE-mail:saul...@iitk.ac.in ...:saul...@gmail.com http://www.nplindia.org/prof-sushil-auluck http://www.iitk.ac.in/phy/index.php/component/content/article/2-uncategorised/124-sushil-auluck http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html http://www.iitk.ac.in/phy/index.php/people/faculty http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck ... ~
Re: [SIESTA-L] change DOS as increasing supercell size
Dear Sonu and Sushil, Thank you for your reply. But the point is that the position of states in the energy spectrum changes as I increase the supercell size!!! What do you think of that? Best regards Mohammad On Sat, Aug 12, 2017 at 4:16 PM, Sonu Kumar <1009uku...@gmail.com> wrote: > Increasing supercell size changes the concentration of defects, that is > why you see > changes in DOS. > > bests, > sonu > > > *===* > With kind regards, > Dr. S Kumar, Post doctoral fellow > Physical Sciences and Engineering Divison, > IBN Sina Building, KAUST, > Thuwal, KSA > *===* > > On Tue, Aug 8, 2017 at 3:55 PM, MB MB wrote: > >> Dear SIESTA users, >> >> I really need your help. I am studying defects in MoS2 2D structures. >> As I increase the size of the supercell from 5*5 to 8*8, the position of >> defects states changes in DOS diagram >> >> I use DZP basis set and default values to create orbitals. >> Is there any suggestion why this happens and how to fix it? >> >> Best regards >> Mohammad Bahmani >> > >
Re: [SIESTA-L] change DOS as increasing supercell size
suppose you do a calculation with 1x1x1 and then 2x2x2. in the second case dos will be almost 8 times the first case. dos should be written as states/eV/unitcell which will be 1/8 of states/eV/supercell > Increasing supercell size changes the concentration of defects, that is > why > you see > changes in DOS. > > bests, > sonu > > > *===* > With kind regards, > Dr. S Kumar, Post doctoral fellow > Physical Sciences and Engineering Divison, > IBN Sina Building, KAUST, > Thuwal, KSA > *===* > > On Tue, Aug 8, 2017 at 3:55 PM, MB MB wrote: > >> Dear SIESTA users, >> >> I really need your help. I am studying defects in MoS2 2D structures. >> As I increase the size of the supercell from 5*5 to 8*8, the position of >> defects states changes in DOS diagram >> >> I use DZP basis set and default values to create orbitals. >> Is there any suggestion why this happens and how to fix it? >> >> Best regards >> Mohammad Bahmani >> > -- Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 IndiaE-mail:saul...@iitk.ac.in ...:saul...@gmail.com http://www.nplindia.org/prof-sushil-auluck http://www.iitk.ac.in/phy/index.php/component/content/article/2-uncategorised/124-sushil-auluck http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html http://www.iitk.ac.in/phy/index.php/people/faculty http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck ... ~
Re: [SIESTA-L] change DOS as increasing supercell size
Increasing supercell size changes the concentration of defects, that is why you see changes in DOS. bests, sonu *===* With kind regards, Dr. S Kumar, Post doctoral fellow Physical Sciences and Engineering Divison, IBN Sina Building, KAUST, Thuwal, KSA *===* On Tue, Aug 8, 2017 at 3:55 PM, MB MB wrote: > Dear SIESTA users, > > I really need your help. I am studying defects in MoS2 2D structures. > As I increase the size of the supercell from 5*5 to 8*8, the position of > defects states changes in DOS diagram > > I use DZP basis set and default values to create orbitals. > Is there any suggestion why this happens and how to fix it? > > Best regards > Mohammad Bahmani >
