Dear Ari, thanks for you reply and kind attention. By checking my input files, I managed to get the phonon code running under the 'tr2_ph' threshold value of 1.0D-12. So, the code successfully ends the electric fields calculation, dielectric constant and effective charges (dF/dE) stages. Nevertheless, I still have an issue: the second order response computation does not converge; for example, after 11 iterations, calculations the |ddv_scf|^2 term gives as high as 1E+06.
Here is my pw.in and ph.in files, so you or any in the pwscf forum can give me some light of advice... ------------- pw.in: &CONTROL title = 'MAPbI3-no-H-NC-PZ' , calculation = 'scf' , outdir = '/home/quantum/Descargas/mapbi-real/' , pseudo_dir = '/home/quantum/Descargas/espresso-5.2.0-GPU/pseudo_PZ_NC/' , prefix = 'MAPbI3-real' , / &SYSTEM ibrav = 6, celldm(1) = 16.722185273, celldm(3) = 1.428636004, nat = 24, ntyp = 4, ecutwfc = 70 , ecutrho = 280 , noncolin = .false. , / &ELECTRONS electron_maxstep = 1000, startingpot = 'atomic' , startingwfc = 'atomic+random' , mixing_beta = 0.7 , / ATOMIC_SPECIES Pb 207.20000 Pb.rel-pz-n-nc.UPF I 126.90400 I.rel-pz-n-nc.UPF C 12.01070 C.rel-pz-nc.UPF N 14.00670 N.rel-pz-nc.UPF ATOMIC_POSITIONS alat C 0.500000000 0.000000000 0.352000000 C 0.000000000 0.500000000 0.852000000 C 0.000000000 0.500000000 0.352000000 C 0.500000000 0.000000000 0.852000000 I 0.000000000 0.000000000 0.247200000 I 0.500000000 0.500000000 0.747200000 I 0.000000000 0.000000000 0.747200000 I 0.500000000 0.500000000 0.247200000 I 0.214200000 0.714200000 0.004600000 I 0.714200000 0.214200000 0.504600000 I 0.785800000 0.285800000 0.004600000 I 0.285800000 0.785800000 0.504600000 I 0.285800000 0.214200000 0.004600000 I 0.785800000 0.714200000 0.504600000 I 0.714200000 0.785800000 0.004600000 I 0.214200000 0.285800000 0.504600000 N 0.500000000 0.000000000 0.242000000 N 0.000000000 0.500000000 0.742000000 N 0.000000000 0.500000000 0.242000000 N 0.500000000 0.000000000 0.742000000 Pb 0.000000000 0.000000000 0.000000000 Pb 0.500000000 0.500000000 0.500000000 Pb 0.000000000 0.000000000 0.500000000 Pb 0.500000000 0.500000000 0.000000000 K_POINTS automatic 4 4 4 0 0 0 ----------END OF FILE-------- ph.in: 'MAPbI3-no-H-NC-PZ' &INPUTPH outdir = '/home/quantum/Descargas/mapbi-real/' , prefix = 'MAPbI3-real' , fildyn = 'dmat.MAPbI3' , trans = .true., epsil = .true., lraman = .true., recover = .false. , qplot = .false. , amass(1) = 207.20000, amass(2) = 126.90400, amass(3) = 12.01070, amass(4) = 14.00670, max_seconds = 700000, / 0 0 0 ------END OF FILE------ Best regards, Josué Clavijo
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