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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum