Dear QE developers and users, Recently I'm trying to calculate phonon dos via ph.x, however, although I can get fine convergence result at gamma point, ph.x cannot reach convergence within 100 steps and stop automaticly at the 1st non gamma point on my mesh.
The material is YVO3, orthorhombic, with 4 Y atom, 4 V atom and 12 O atom per unit cell. The QE version is 5.4.0 I tried both GGA PBEsol USPP and LDA USPP(from THEOS SSSP) Are there any methods to solve this problem? Any suggestion will be welcome. Here are my input files: *scf calculation* &control calculation= 'scf', restart_mode= 'from_scratch', prefix='YVO3_exc', pseudo_dir = '...', outdir= '...', wf_collect=.true., tprnfor=.true., tstress=.true. / &system ibrav = 8, celldm(1) = 9.9893, celldm(2) = 1.0581, celldm(3) = 1.4296, nat = 20, ntyp = 3, ecutwfc = 60, ecutrho = 480, ecfixed = 60, qcutz = 20, q2sigma = 5, occupations= 'smearing', smearing='gauss', degauss=0.01, / &electrons mixing_beta = 0.4, mixing_mode = 'plain', conv_thr = 1.0d-10, / ATOMIC_SPECIES Y 88.906 y_lda_v1.4.uspp.F.UPF V 50.942 v_lda_v1.4.uspp.F.UPF O 15.999 o_lda_v1.2.uspp.F.UPF ATOMIC_POSITIONS crystal Y 0.97830 0.07150 0.25000 ... O 0.18720 0.20040 0.55663 K_POINTS automatic 6 6 4 0 0 0 *phonon calculation on grid* &inputph prefix='YVO3_exc', outdir='...', recover=.true., *ldisp=.true*., nq1=6, nq2=6, nq3=4, tr2_ph=1.0d-14, fildyn='YVO3_dyn.G', amass(1)=80.906, amass(2)=50.942, amass(3)=15.999, / 0.000000 0.000000 0.000000 Best regards, Yuan Liang Physics Department, University of Virginia
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