[QE-users] Regarding phonon calculation error
Paolo Giannozzi
p.giannozzi at gmail.com
Sat Jul 3 18:36:37 CEST 2021
On Fri, Jul 2, 2021 at 3:59 PM Satyasiban Dash ph19d005 <
ph19d005 at 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
>
>
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--
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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