[Pw_forum] How to prepare the pwscf input file when ibrav=-12?

[liyincumt at gmail.com]

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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