Thank you Sir for your response. What Can I do to improve it? Do it need to change the smearing to fixed ? Will that help?
On Sat, 3 Jul, 2021, 10:07 pm Paolo Giannozzi, <p.gianno...@gmail.com> wrote: > On Fri, Jul 2, 2021 at 3:59 PM Satyasiban Dash ph19d005 < > ph19d...@smail.iitm.ac.in> wrote: > >> >> I have been trying to calculate phonon spectra and both scf and ph.x >> calculations went smoothly. >> > > it seems to me that with your data the phonon calculation does not go > smoothly at all. The system has a gap. Computing phonons and > electron-phonon coefficients as for a metallic system leads to diverging > (and bogus) values of the Fermi energy shift > > Paolo > > Paolo > > But while going for q2r.x I am facing the same problem. I am providing scf >> input,ph.x input and q2r input and output below. Please let me know what I >> am doing wrong. >> >> scf input >> >> /lfs/usrhome/phd/ph19d005/ss/azo/scf, >> /lfs/usrhome/phd/ph19d005/scratch/job285490 >> >> &CONTROL >> calculation = 'scf' >> restart_mode ='from_scratch' >> etot_conv_thr = 4.0000000000d-05 >> forc_conv_thr = 1.0000000000d-04 >> outdir = 'job285490' >> prefix = 'zn' >> pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo' >> tprnfor = .true. >> tstress = .true. >> verbosity = 'low' >> / >> &SYSTEM >> degauss = 7.3498618000d-03 >> ecutrho = 400 >> ecutwfc = 50 >> ibrav = 0 >> nat = 4 >> nosym = .false. >> ntyp = 2 >> occupations = 'smearing' >> smearing = 'cold' >> la2f =.true. >> >> / >> &ELECTRONS >> conv_thr = 8.0000000000d-10 >> electron_maxstep = 80 >> mixing_beta = 4.0000000000d-01 >> / >> ATOMIC_SPECIES >> O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF >> Zn 65.38 Zn_pbe_v1.uspp.F.UPF >> ATOMIC_POSITIONS crystal >> Zn 0.3333333333 0.6666666667 0.0005480000 >> Zn 0.6666666667 0.3333333333 0.5005480000 >> O 0.3333333333 0.6666666667 0.3797620000 >> O 0.6666666667 0.3333333333 0.8797620000 >> K_POINTS automatic >> 8 8 6 0 0 0 >> CELL_PARAMETERS angstrom >> 3.2891020487 0.0000000000 0.0000000000 >> -1.6445510243 2.8484459298 0.0000000000 >> 0.0000000000 0.0000000000 5.3068210000 >> >> >> ph.x input >> >> >> >> /lfs/usrhome/phd/ph19d005/ss/azo/ph, >> /lfs/usrhome/phd/ph19d005/scratch/job290114 >> >> &inputph >> prefix= 'zn' >> outdir = '/lfs/usrhome/phd/ph19d005/scratch/job285490/job285490' >> amass(1)= 65.38 >> amass(2)= 15.9994 >> fildyn= 'zn.dyn' >> ldisp= .true. >> tr2_ph= 1.000d-14 >> fildvscf ='zndv' >> electron_phonon ='simple' >> nq1= 4 >> nq2= 4 >> nq3= 2 >> >> / >> >> >> q2r.x input >> >> >> &input >> >> zasr ='simple' >> la2f =.true. >> fildyn = 'zn.dyn' >> flfrc = 'zn886.fc' >> >> / >> >> Now this is the output for q2r.x which is having problem >> >> >> >> Program Q2R v.6.7MaX starts on 2Jul2021 at 16:16:44 >> >> This program is part of the open-source Quantum ESPRESSO suite >> for quantum simulation of materials; please cite >> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); >> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); >> URL http://www.quantum-espresso.org";, >> in publications or presentations arising from this work. More >> details at >> http://www.quantum-espresso.org/quote >> >> Parallel version (MPI), running on 20 processors >> >> MPI processes distributed on 2 nodes >> R & G space division: proc/nbgrp/npool/nimage = 20 >> >> reading grid info from file zn.dyn0 >> reading force constants from file zn.dyn1 >> Dielectric Tensor not found >> nqs= 1 >> q= 0.00000000 0.00000000 0.00000000 >> reading force constants from file zn.dyn2 >> nqs= 1 >> q= 0.00000000 0.00000000 -0.30989382 >> reading force constants from file zn.dyn3 >> nqs= 6 >> q= 0.00000000 0.28867514 0.00000000 >> q= 0.00000000 -0.28867514 0.00000000 >> q= -0.25000000 -0.14433757 0.00000000 >> q= 0.25000000 -0.14433757 0.00000000 >> q= -0.25000000 0.14433757 0.00000000 >> q= 0.25000000 0.14433757 0.00000000 >> reading force constants from file zn.dyn4 >> nqs= 6 >> q= 0.00000000 0.28867514 -0.30989382 >> q= 0.00000000 -0.28867514 -0.30989382 >> q= -0.25000000 -0.14433757 -0.30989382 >> q= 0.25000000 -0.14433757 -0.30989382 >> q= -0.25000000 0.14433757 -0.30989382 >> q= 0.25000000 0.14433757 -0.30989382 >> reading force constants from file zn.dyn5 >> nqs= 3 >> q= 0.00000000 -0.57735027 0.00000000 >> q= 0.50000000 0.28867514 0.00000000 >> q= -0.50000000 0.28867514 0.00000000 >> reading force constants from file zn.dyn6 >> nqs= 3 >> q= 0.00000000 -0.57735027 -0.30989382 >> q= 0.50000000 0.28867514 -0.30989382 >> q= -0.50000000 0.28867514 -0.30989382 >> reading force constants from file zn.dyn7 >> nqs= 6 >> q= 0.25000000 0.43301270 0.00000000 >> q= 0.25000000 -0.43301270 0.00000000 >> q= -0.25000000 -0.43301270 0.00000000 >> q= -0.50000000 0.00000000 0.00000000 >> q= -0.25000000 0.43301270 0.00000000 >> q= 0.50000000 0.00000000 0.00000000 >> reading force constants from file zn.dyn8 >> nqs= 6 >> q= 0.25000000 0.43301270 -0.30989382 >> q= 0.25000000 -0.43301270 -0.30989382 >> q= -0.25000000 -0.43301270 -0.30989382 >> q= -0.50000000 0.00000000 -0.30989382 >> q= -0.25000000 0.43301270 -0.30989382 >> q= 0.50000000 0.00000000 -0.30989382 >> >> q-space grid ok, #points = 32 >> >> fft-check success (sum of imaginary terms < 10^-12) >> >> Preparing gamma for a2F >> >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine gammaq2r (1): >> problem opening fileelph_dir/a2Fq2r.51.1 >> >> >> >> Thank You. >> >> >> Satyasiban Dash >> Research Scholar >> IIT Madras,India >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
