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
