Hello all Am running the phonon calculation for Ti3O4N. I have successfully run the scf calculation using the file below. However, i did not manage to obtain force constants on each discrete q-point from 17 q points. Does anyone has a similar issue or has an idea on how to solve it? My inputs: &control calculation='scf', prefix='Ti3O4N', pseudo_dir = './' outdir='./tmp/' / &system ibrav= 9, celldm(1)= 7.2871, celldm(2)= 2.4839, celldm(3)= 2.6290, nat= 16, ntyp= 3, ecutwfc = 40.0, ecutrho = 320.0, occupations = 'smearing' smearing = 'mv' degauss = 0.005 nbnd = 97, / &ELECTRONS diagonalization = 'david', mixing_beta = 0.3, conv_thr = 1.0d-10 / &IONS ion_dynamics='bfgs', / &CELL press=0.d0, wmass=0.005, cell_dynamics='bfgs', / ATOMIC_SPECIES Ti 47.90 Ti.pbe-sp-van_ak.UPF O 15.9994 O.pbe-van_ak.UPF N 14.007 N.pbe-van_ak.UPF
ATOMIC_POSITIONS {alat} Ti 0.000000000 1.596317050 1.505773265 Ti 0.000000000 -1.596317050 2.820290719 Ti 0.000000000 1.596317050 -0.191255810 Ti 0.000000000 -1.596317050 -1.505773265 Ti 0.000000000 1.736319689 0.657258727 Ti 0.000000000 -1.736319689 1.971776182 O 0.000000000 0.454425827 1.477033616 O 0.000000000 -0.454425827 2.791551070 O 0.000000000 0.454425827 -0.162516161 O 0.000000000 -0.454425827 -1.477033616 O 0.000000000 1.360457568 0.998830060 O 0.000000000 -1.360457568 2.313347515 O 0.000000000 1.360457568 0.315687394 O 0.000000000 -1.360457568 -0.998830060 N 0.000000000 1.815338206 1.971776182 N 0.000000000 -1.815338206 0.657258727 K_POINTS {automatic} 5 2 2 1 1 1 Phonon of Ti3O4N &inputph ldisp=.true., nq1=4, nq2=4, nq3=3 amass(1)=47.90, amass(2)=15.9994, amass(3)=14.007 prefix='Ti3O4N', outdir='./tmp/' fildyn='Ti3O4N.dyn', tr2_ph=1.0d-14, epsil=.false. recover=.true. / Best regards, Perpetua Muchiri Computational Material Science Group, University of Eldoret, Eldoret, Kenya
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