Dear Gautam, The values you get are not completely impossible. Try with PBE, since there are for sure a couple of calculations in the literature to compare with. For example https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.085402 Best, Dario
On Thu, Oct 5, 2017 at 10:31 PM, Gautam Gaddemane <[email protected]> wrote: > 4.45 A and 3.26 A and a band gap of 0.67eV. > > GAUTAM GADDEMANE > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING > UNIVERSITY OF TEXAS AT DALLAS > > On Thu, Oct 5, 2017 at 3:28 PM, Matthieu Fortin-Deschênes < > [email protected]> wrote: > >> What values of lattice parameters and band gap did you get? With LDA >> you expect some differences compared to experimental values. >> >> Matthieu >> >> Gautam Gaddemane <[email protected]> a écrit : >> >> > Dear All, >> > >> > I am trying to calculate the bands tructure for monolayer phosphorene >> and I >> > am just a week old in using quantum espresso. >> >> From the bulk unit cell I prepared an input file to relax the >> structure but >> > I was not able to get a good lattice constant nor a good band gap. It >> would >> > be very helpful if someone would guide me in this procedure. >> > I have attahced the file I used to relax in this email >> > >> > >> > &CONTROL >> > calculation='vc-relax', >> > outdir='./', >> > prefix='calc', >> > pseudo_dir='./', >> > verbosity='high', >> > / >> > >> > &SYSTEM >> > ibrav=0, >> > celldm(1)= 8.276999830d0 >> > nat=4, >> > ntyp=1, >> > ecutwfc=60, >> > ecutrho=360, >> > input_dft='lda', >> > occupations='smearing', >> > smearing='mv', >> > degauss=0.005d0, >> > / >> > >> > &ELECTRONS >> > conv_thr=1d-06, >> > mixing_beta=0.7d0, >> > / >> > &IONS >> > ion_dynamics='bfgs' >> > / >> > >> > &CELL >> > cell_dynamics='bfgs' >> > cell_dofree='2Dshape' >> > / >> > ATOMIC_SPECIES >> > P 30.973800d0 P.pw-mt_fhi.UPF >> > >> > ATOMIC_POSITIONS {crystal} >> > >> > P 0.090000004 0.000000000 0.050195117 >> > P 0.909999967 0.000000000 0.949804902 >> > P 0.590000033 0.500000000 0.949804902 >> > P 0.409999996 0.500000000 0.050195117 >> > >> > K_POINTS {automatic} >> > >> > 12 12 1 0 0 0 >> > >> > CELL_PARAMETERS {alat} >> > >> > 1.0000000000000000 0.0000000000000000 0.0000000000000000 >> > 0.0000000000000000 0.7511415530000000 0.0000000000000000 >> > 0.0000000000000000 0.0000000000000000 4.68036529200000000 >> > >> > >> > thank you >> > Gautam >> > >> > GAUTAM GADDEMANE >> > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING >> > UNIVERSITY OF TEXAS AT DALLAS >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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