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

[Paolo Giannozzi]

No: all symmetry operations are kept.

Paolo

On Wed, May 6, 2015 at 11:43 AM, yin li <liyincumt at gmail.com> wrote:

> Dear arjang shahvar,
>
> Thanks very much for your help!
> Attached please find the output file of ph.x. I copied the head of this
> file into text. As you can see, now " bravais-lattice index
> =            0". Did the symmetry of my lattice lose when ph.x
> automatically converted ibrav=-12 into ibrav=0?
>
> Thanks!
>
> Yin
>
>
>
>      Program PHONON v.5.1.1 starts on 29Apr2015 at 13:37:20
>
>      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
>
>      Parallel version (MPI), running on     7 processors
>      R & G space division:  proc/nbgrp/npool/nimage =       7
>
>    Info: using nr1, nr2, nr3 values from input
>
>    Info: using nr1s, nr2s, nr3s values from input
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>                file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized
>
>      Parallelization info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Min         169     169     46                 7195     7195    1021
>      Max         170     170     47                 7201     7201    1025
>      Sum        1185    1185    325                50377    50377    7161
>
>
>      negative rho (up, down):  1.898E-03 0.000E+00
>
>      Calculation of q =    0.0000000   0.0000000   0.0000000
>
>
>
>
>      bravais-lattice index     =            0
>      lattice parameter (alat)  =      10.0000  a.u.
>      unit-cell volume          =    2984.9623 (a.u.)^3
>      number of atoms/cell      =            2
>      number of atomic types    =            1
>      kinetic-energy cut-off    =      25.0000  Ry
>      charge density cut-off    =     100.0000  Ry
>      convergence threshold     =      1.0E-14
>      beta                      =       0.7000
>      number of iterations used =            4
>      Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
>
>
>      celldm(1)=   10.00000  celldm(2)=    1.50000  celldm(3)=    2.00000
>      celldm(4)=    0.00000  celldm(5)=    0.10000  celldm(6)=    0.00000
>
>      crystal axes: (cart. coord. in units of alat)
>                a(1) = (  1.0000  0.0000  0.0000 )
>                a(2) = (  0.0000  1.5000  0.0000 )
>                a(3) = (  0.2000  0.0000  1.9900 )
>
>      reciprocal axes: (cart. coord. in units 2 pi/alat)
>                b(1) = (  1.0000  0.0000 -0.1005 )
>                b(2) = (  0.0000  0.6667  0.0000 )
>                b(3) = (  0.0000  0.0000  0.5025 )
>
>
>      Atoms inside the unit cell:
>
>      Cartesian axes
>
>      site n.  atom      mass           positions (alat units)
>         1     H    1.0008   tau(    1) = (    0.00000    0.00000
> -0.06614  )
>         2     H    1.0008   tau(    2) = (    0.00000    0.00000
> 0.06614  )
>
>      Computing dynamical matrix for
>                     q = (   0.0000000   0.0000000   0.0000000 )
>
>       5 Sym.Ops. (with q -> -q+G )
>
>
>      G cutoff =  253.3030  (   7201 G-vectors)     FFT grid: ( 32, 48, 64)
>      number of k points=     2
>                        cart. coord. in units 2pi/alat
>         k(    1) = (   0.2500000   0.1666667   0.1005038), wk =   1.0000000
>         k(    2) = (   0.2500000   0.1666667  -0.1507557), wk =   1.0000000
>
>      PseudoPot. # 1 for H  read from file:
>      /home/calc/espresso-5.1.1/pseudo/H.pbe-rrkjus.UPF
>      MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
>      Pseudo is Ultrasoft, Zval =  1.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of 1061 points,  2 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>      Q(r) pseudized with 0 coefficients
>
>
>      Mode symmetry, C_2h (2/m)  point group:
>
>
>      Electric field:
>      Dielectric constant
>      Born effective charges as d Force / d E
>
> --
> ------------------------------
>
> > Yin Li , Ph. D.
> > Department of the General and Physical Chemistry
> > Tel: +36-72-503600-24802
> > University of Pecs, Ifjusag 6. H-7624 Pecs,  Hungary
>
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