[QE-users] Regarding phonon calculation error
Satyasiban Dash ph19d005
ph19d005 at smail.iitm.ac.in
Fri Jul 2 15:58:41 CEST 2021
Dear members,
I have been trying to calculate phonon spectra and both scf and ph.x
calculations went smoothly.
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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