[Pw_forum] How to prepare the pwscf input file when ibrav=-12?
arjang shahvar
arjangshahvar at yahoo.com
Sun May 3 07:05:41 CEST 2015
Hi liyincumtIt maybe I see your output filethankyou
On Wednesday, April 29, 2015 4:33 PM, "liyincumt at gmail.com" <liyincumt at gmail.com> wrote:
#yiv1916218091 body {line-height:1.5;}#yiv1916218091 p {margin-top:0px;margin-bottom:0px;}#yiv1916218091 body {font-family:'Segoe UI';color:rgb(0, 0, 0);line-height:1.5;}Hi, QE developers!
Iam trying to run a phonon calculation of a monoclinic lattice whose beta angleis not equal to 90 degree using QE 5.1.1 on Ubuntu linux 14.04 64-bit . According to the definition of ibrav index inyour website, I should assign ibrav=-12 to this lattice. After a ‘scf’ calculation, I started a phonon calculation. I found in the outputfile bravais-lattice index was automatically changed to 0 by ph.x. Itried 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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