Thanks, but do you have any suggestion for my input file?
On Fri, Nov 23, 2012 at 4:22 PM, Amin Torabi <mtorabi at uwo.ca> wrote: > Dear all, > > Using the following input file, I am trying to reproduce the bandgap of > ZnS (wurtzite). The structure is optimized (vc-relax at 1 atm) employing > PBEsol, and now I am using HSE to do scf. > > Question: > using nqx1=nqx2=nqx3=1, I found the bandgap to be 3.66 eV, which is > comparable to others (PRL 102, 226401 (2009); however, by using nqx1=nqx2=3 > and nqx3=2, the bandgap is reduced to 3.24ev. > > Does denser auxiliary mesh not mean an improved calculation? > I would appreciate any comment on my input file? > Thanks! > > > > &CONTROL > calculation = 'scf' > prefix = 'ZnS' > pseudo_dir = '...' > outdir = '...' > / > &SYSTEM > ibrav = 0 > celldm(1) = 7.20174629 > nat = 4 > ntyp = 2 > nbnd = 20 > ecutwfc = 110 > nqx1 = 1 > nqx2 = 1 > nqx3 = 1 > input_dft = 'hse' > x_gamma_extrapolation = .true > exxdiv_treatment='gygi-baldereschi' > / > &ELECTRONS > conv_thr = 1.0D-7 > / > ATOMIC_SPECIES > Zn 65.409 Zn.pbe-nc.UPF > S 32.066 S.pbe-n-nc.UPF > CELL_PARAMETERS (alat= 7.20174629) > 0.992513482 0.000001434 0.000000000 > -0.496255499 0.859542606 0.000000000 > 0.000000000 0.000000000 1.628169588 > ATOMIC_POSITIONS (crystal) > Zn 0.333333038 0.666666962 0.000366211 > Zn 0.666666962 0.333333038 0.500366148 > S 0.333333175 0.666666825 0.374633891 > S 0.666666825 0.333333175 0.874633750 > K_POINTS automatic > 6 6 4 0 0 0 > > > -- > *************************************** > Amin Torabi > Ph.D. Student > Chemistry Dept. > Western University > London, On Canada, N6A 5B7 > Phone: 519-661-2111 Ext: 87871 > **************************************** > > -- *************************************** Amin Torabi Ph.D. Student Chemistry Dept. Western University London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121124/31ff1900/attachment.html
