I used the following reference: Scientific Reports, 5,8501,2015 by Jain and McGaughey.
Vahid On Oct 5, 2017, at 6:24 PM, Gautam Gaddemane <[email protected]<mailto:[email protected]>> wrote: Thank you so much Vahid. I have a question though..how did you get the initial CELL_PARAMETERS ? I obtained the initial cell and atomic parameters from bulk. GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS On Thu, Oct 5, 2017 at 4:19 PM, Vahid Askarpour <[email protected]<mailto:[email protected]>> wrote: Hi Gautam, The following relaxation input worked for me: BP 2D &control calculation='vc-relax' restart_mode='from_scratch', prefix='BP' pseudo_dir='./' verbosity='high' tprnfor=.true. tstress=.true. etot_conv_thr=1.0e-06 forc_conv_thr=1.0e-05 / &system ibrav=0, nat= 4, ntyp= 1 ecutwfc = 50, ecutrho=200, occupations = 'fixed' , / &electrons diagonalization='cg' conv_thr = 1.0e-12 mixing_beta = 0.7 electron_maxstep = 500 mixing_mode = 'plain' / &IONS ion_dynamics = 'bfgs' pot_extrapolation='atomic' wfc_extrapolation='atomic' / &CELL cell_dynamics = 'bfgs' wmass=0.002 cell_factor=2.0 cell_dofree='xyz' / ATOMIC_SPECIES P 30.97376 P.pbesol-n-kjpaw_psl.0.1.UPF K_POINTS {automatic} 14 12 1 0 0 0 CELL_PARAMETERS (angstrom) 4.429539231 0.000000000 0.000000000 0.000000000 3.279402120 0.000000000 0.000000000 0.000000000 31.941846246 ATOMIC_POSITIONS (crystal) P 0.001152971 0.000000000 0.015264978 P 0.335395312 0.499999800 0.015264292 P 0.501101273 0.499999800 0.081335135 P 0.835350444 0.000000000 0.081335495 Best, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada > On Oct 5, 2017, at 4:45 PM, Gautam Gaddemane > <[email protected]<mailto:[email protected]>> wrote: > > 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<http://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]<mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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