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

[arjang shahvar]

Dear Yin liis lattice vector  correct or notit is may be many lattice vectoris lattice vector with ibrav=-12 equale lattice vector with ibrav=0if not lattice vector must be correctedplease it see problemit may be I see  input file
thankyou

 


     On Wednesday, May 6, 2015 2:17 PM, 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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