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
