Dear experts,
I would like to ask to help me in modeling of graphene in the QE. I had
a problem when I tried running phonon calculation on my own computer
with q2r.exe from QE-5.2.1 64bit-serial.exe for Windows. My computer is
writing: "Error in routine q2r (1):
error reading input namelist. stopping ...". Stages with the programs
pw.exe (output file - GR.scf.out) and ph.exe (output file - GR.ph.out)
were finished successfully. I send for the observing my files -
GR.scf.in, GR.ph.in, GR.q2r.in, GR.q2r.out in my attachments.
Best regards,
Valery Mishchenko,
Ass. of Prof., Belarussian State University of Information and Radio
electronics
Minsk, Belarus.
29.09.2018
&control
calculation = 'scf',
title = 'graphene',
prefix='grafene',
verbosity= 'high',
! restart_mode = 'from_scratch',
nstep = 1000,
iprint = 1,
! tstress = '.true.',
! tprnfor = '.true.',
! disk_io = 'default',
pseudo_dir = './grafene/',
outdir='GR1scf'
! wf_collect = '.true',
/
&system
ibrav= 12,
a = 2.4674,
b = 2.4674,
c = 20.000,
cosab = -0.500000,
! celldm(1) = 4.64872629,
nat= 2,
ntyp= 1,
ecutwfc =40.0,
ecutrho = 400,
input_dft = 'PBE',
nbnd = 16,
occupations='smearing',
degauss=1.0d-03,
smearing='marzari-vanderbilt',
/
&electrons
electron_maxstep = 100,
! diagonalization = 'david',
conv_thr = 1d-012,
mixing_mode = 'plain',
mixing_beta = 0.3d0,
/
ATOMIC_SPECIES
C 12.011 C.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
C 0.000000000 0.000000000 5.000000000
C 0.000000000 1.424500000 5.000000000
!K_POINTS crystal_b
!4
!-0.333333333 0.666666667 0.000000000 50 ! K
!0.0000000000 0.000000000 0.000000000 50 ! G
!0.000000000 0.500000000 0.000000000 50 ! M
!-0.333333333 0.666666667 0.000000000 50 ! K
K_POINTS automatic
4 4 4 0 0 0
phonons of graphane on a grid! title line
&inputph
recover=.true.,
prefix = 'grafene',
tr2_ph=1.0d-14,
amass(1)=12.011,
ldisp = .true.,
nq1 = 4,
nq2 = 4,
nq3 = 4,
outdir = 'GR1scf',
fildyn = 'GRB.dyn'
/
&input
fildyn = 'GRB.dyn',
zasr = 'simple',
flfrc = 'CR.fc'
/
Program Q2R v.5.2.1 (svn rev. 11841) starts on 3Sep2018 at 20:17:28
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);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine q2r (1):
error reading input namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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