Dear all,
I have been trying to calculate el-ph coupling constant for monolayer MoTe2 using QE and EPW. While calculating the phonon energies using ph.x I get error as task # 3 from divide_class : error # 1 Wrong classes for C_3v But when I add the tag search_sym=.FALSE. as directed in this https://lists.quantum-espresso.org/pipermail/users/2017-August/039055.html, I am able to calculate the phonon energies. But, when I try to calculate el-ph coupling constant using EPW, I get the same error. Is there any way to switch off symmetry in EPW or other ways to overcome this error in ph.x? My scf input file &CONTROL calculation='scf', outdir='./', prefix='calc', pseudo_dir='./', verbosity='low', wf_collect= .true. / &SYSTEM ibrav=0, nat= 3, ntyp= 2, nbnd= 27, ecutwfc = 60, ecutrho=240, occupations = 'fixed' / &ELECTRONS conv_thr=1d-9, mixing_beta=0.7d0, / ATOMIC_SPECIES Mo 95.96 Mo_ONCV_PBE_sr.upf Te 127.6 Te_ONCV_PBE_sr.upf ATOMIC_POSITIONS (crystal) Mo 0.333333015000d0 0.333333015000d0 0.154510160000d0 Te 0.666666985000d0 0.666666985000d0 0.226882756000d0 Te 0.666666985000d0 0.666666985000d0 0.082149790000d0 K_POINTS {automatic} 12 12 1 0 0 0 CELL_PARAMETERS (angstrom) 1.779701562000d0 3.082533129000d0 0.000000000000d0 -1.779701562000d0 3.082533129000d0 0.000000000000d0 0.000000000000d0 0.000000000000d0 25.000000000000d0 and ph.x input file MoTe2_phonon &inputph recover=.true., tr2_ph=1.0d-16, prefix='calc', fildvscf='dvscf', amass(1)=95.960d0 amass(2)=127.60d0 outdir='./', ldisp=.true., nq1=6,nq2=6,nq3=1, fildyn='calc.dyn', search_sym=.FALSE. / Thank you Sanjay Gopalan Research Assistant University of Texas at Dallas
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