Also no need to sample perp to layer - start with 3 3 1 1 1 1. Sent from a tiny keyboard...
> On 13 Jul 2015, at 21:04, Shopping <[email protected]> wrote: > > Dear all: > > I am calculating phonons of singel-layer MoS2 (SLMoS2). I have two confusions > here. > > First is usually it takes me two days to complete the phonon calculation for > just 3 atom unit cell of SLMoS2. I am wondering if any settings in my input > file is too high like some threshold, but no idea why it takes so long. I > have attached the scf.in and phonon.in file for scf calculation below. > > The second is do I have to include smearing in the scf calculation? Does it > have large influence on the results? Since it takes too long to calculate I > have not got the chance to try, anyone has similar experience willing to give > me some advice here? I will be very appreciated, thanks. > > scf.in: > &control > calculation='scf', > restart_mode='from_scratch', > nstep=50 > tstress = .true. > tprnfor = .true. > prefix='SLMoS2', > pseudo_dir='/home/jpeng/Downloads/espresso-5.2.0/mypotential/' > outdir='/home/jpeng/Downloads/espresso-5.2.0/tmpdir/', > / > &system > ibrav= 0, > A=3.192, > nat= 3, ntyp= 2, > / > &electrons > conv_thr=1e-10 > mixing_beta = 0.7 > / > CELL_PARAMETERS > 1.0 0.0 0.0 > 0.5 0.866 0.0 > 0.0 0.0 10 > ATOMIC_SPECIES > Mo 95.94 Mo.pbe-spn-kjpaw_psl.0.2.UPF > S 32.065 S.pbe-n-kjpaw_psl.0.1.UPF > ATOMIC_POSITIONS (crystal) > Mo 2/3 2/3 0.04907565 > S 1/3 1/3 0 > S 1/3 1/3 0.0981513 > K_POINTS automatic > 6 6 6 1 1 1 > > phonon.in: > phonons of SLMoS2 > &inputph > tr2_ph=1.0d-12, > prefix='SLMoS2', > ldisp=.true > nq1=4 > nq2=4 > nq3=4 > amass(1)=95.94, > amass(2)=32.065, > fildyn='SLMoS2.dyn', > outdir='/home/jpeng/Downloads/espresso-5.2.0/tmpdir/' > / > > Best > Jie Peng > PhD student > University of Maryland > > > _______________________________________________ > 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
