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
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