Dear Toshiharu, I just read your input file for Graphene. It mentions only UNIT CELL atom coordinates and dimensions. But how do you expand it to a large monolayer film. I hope I am able to explain my question well. You have to repeat these two coordinates. How do we do this in PWGUI or the i/p file?
Regards, On Tue, May 27, 2014 at 3:54 PM, Higuchi Toshiharu <toshihigu at r7.dion.ne.jp>wrote: > Dear Chopra, > > > > I am a beginner of ab initio calculation. > > So, I don't know how to add a super cell. > > I am very sorry. > > > > Toshiharu Higuchi > > > > > > *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] > *On > Behalf Of *siddheshwar chopra > *Sent:* Tuesday, May 27, 2014 5:59 PM > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Graphene_fixed calculation > > > > Dear Toshiharu, > > I am also working on Graphene; but not using QE. I am a new QE user. Could > you please help me in adding desired SUPERCELL for graphene using PWGUI. I > understand the :Atomic Species and Atomic positions from your i/p file, but > how to add a supercell? > > Please help. > > > > On Tue, May 27, 2014 at 2:12 PM, Higuchi Toshiharu < > toshihigu at r7.dion.ne.jp> wrote: > > Dear Quantum-ESRESSO users, > > I would like to calculate the local density of state of graphene and > graphene > > related materials. > > Using the following pw.in file, I calculated the scf under "occupation = > fixed", > > and get the HOMO = -0.8642 eV, and LUMO = -0.6635 eV. This results > indicate > > that this graphene is an insulator having a band gap of 0.2007 eV. > > However, this model is half-metal having a band gap of 0.0 eV, if I > calculated by > > this process: (1)SCF (smearing) -> nscf (tetrahedra) -> ProjWFC. > > Why will it become the error when I set 'occupation = fixed'? > > I would really appreciate if you teach me. > > ****************************************************************** > > &CONTROL > > title = 'Graphene_1A2' , > > calculation = 'scf' , > > restart_mode = 'from_scratch' , > > outdir = '/home/user/tmp/' , > > pseudo_dir = > '/home/user/espresso-5.0.1/espresso-5.0.1/pseudo/' , > > prefix = 'Graphene_1A2' , > > verbosity = 'high' , > > / > > &SYSTEM > > ibrav = 4, > > celldm(1) = 4.6595, > > celldm(3) = 4.0571, > > nat = 2, > > ntyp = 1, > > ecutwfc = 40 , > > ecutrho = 200 , > > nbnd = 150, > > occupations = 'fixed' , > > degauss = 0.02 , > > smearing = 'gaussian' , > > exxdiv_treatment = 'gygi-baldereschi' , > > / > > &ELECTRONS > > electron_maxstep = 100, > > conv_thr = 1.D-8 , > > / > > ATOMIC_SPECIES > > C 12.01100 C.pz-rrkjus.UPF > > ATOMIC_POSITIONS angstrom > > C 0.000000000 0.000000000 0.000000000 > > C 1.232850116 0.706423116 0.000000000 > > K_POINTS automatic > > 40 40 1 1 1 1 > > > > > ************************************************************************************** > > Toshiharu Higuchi > > University of Tsukuba/ Japan > > E-Mail: toshihigu at r7.dion.ne.jp > > > ************************************************************************************** > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > > *Dr. Siddheshwar chopra,* > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > > *Amity University, Noida, India.* > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140527/62b4fd19/attachment.html
