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:[email protected]] 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: <mailto:toshihigu at r7.dion.ne.jp> 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140527/20db1338/attachment.html
