Dear professors and experts:
When i use pw.x and ph.x to calculate the Born effective charges and Dielectric Constant of some materials.there are some problems, it can't output Born effective charges and Dielectric Constant in the ph.out. the output in the ph.out file like this: Alpha used in Ewald sum = 2.8000 PHONON : 1h34m CPU 1h35m WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.0412E-02 -4.0390E-28 iter # 1 total cpu time : 5943.6 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.812E-08 Pert. # 1: Fermi energy shift (Ry) = -2.3676E-02 1.0097E-28 iter # 2 total cpu time : 6205.5 secs av.it.: 18.7 thresh= 2.795E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-07 Pert. # 1: Fermi energy shift (Ry) = -3.2299E-02 -5.0487E-29 iter # 3 total cpu time : 6458.7 secs av.it.: 17.8 thresh= 3.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.469E-07 Pert. # 1: Fermi energy shift (Ry) = 6.3630E-03 -5.0487E-29 iter # 4 total cpu time : 6657.1 secs av.it.: 13.0 thresh= 9.203E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-08 Pert. # 1: Fermi energy shift (Ry) = 1.4925E-02 -1.2622E-29 It should have output of Born effective charges and Dielectric Constant after "PHONON : 1h34m CPU 1h35m WALL" and before "Representation # 1 mode # 1". But there is no output here. My input file is as follows. pw.in: &CONTROL calculation='scf' restart_mode='from_scratch' tprnfor=.true. tstress=.true. prefix ='*' pseudo_dir = '*/qe/qe6.8/pseudo' outdir='./tmp' / &SYSTEM ibrav= 0, nat= 53, ntyp= 2, occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-4, ecutwfc = 125, ecutrho = 900, / &ELECTRONS conv_thr = 1.0d-12 diago_david_ndim=4 / ATOMIC_SPECIES *** ph.in: &inputph tr2_ph=1.0d-14, prefix ='**', !epsil=.false., ldisp=.true., nq1=2, nq2=2, nq3=2, amass(1)=*, amass(2)=*, outdir='./tmp', fildyn='*', !start_q=num !last_q=num recover=.true., / !0.0 0.0 0.0 Thank you! Dr Haoran Sun XinJiang Universiry Urumqi
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