Hi, QE developers!
I am trying to run a phonon calculation of a monoclinic lattice whose beta
angle is not equal to 90 degree using QE 5.1.1 on Ubuntu linux 14.04 64-bit .
According to the definition of ibrav index in your website, I should assign
ibrav=-12 to this lattice. After a ‘scf’ calculation, I started a phonon
calculation. I found in the output file bravais-lattice index was automatically
changed to 0 by ph.x.
I tried to insert the “uniqueb = .ture.” in SYSTEM. Nothing was improved. Could
anyone can help me?
My pw.x inpufile:
&control
title = 'test' ,
calculation = 'scf' ,
outdir = '/home/calc/pwscf_calc/ibrav-12' ,
wfcdir = '/home/calc/pwscf_calc/ibrav-12' ,
pseudo_dir = '/home/calc/espresso-5.1.1/pseudo/' ,
prefix = 'test' ,
/
&system
ibrav =-12,
celldm(1) =10.0,
celldm(2) = 1.5,
celldm(3) = 2.0,
celldm(5) = 0.1,
nat=2, ntyp=1,
ecutwfc = 25.0 ,
/
&electrons
/
ATOMIC_SPECIES
H 1.0008 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
H 0.00 0.00 -0.35
H 0.00 0.00 0.35
K_POINTS {automatic}
2 2 2 1 1 1
My ph.x input file:
normal modes for test
&inputph
prefix='test',
epsil=.true.,
fildyn='dmat.test',
tr2_ph=1.0d-14,
outdir='/home/calc/pwscf_calc/ibrav-12'
/
0.0 0.0 0.0
Best Regards,
Dr. Yin Li
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/35271
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