[Pw_forum] error in Wyckoff positions

[Giovanni Cantele]

Hi,

let me just notice that if the number of inequivalent atoms is just what you show, nat should be set to 1

see Doc/INPUT_PW.txt :
   +--------------------------------------------------------------------
   Variable:       nat

   Type:           INTEGER
   Status:         REQUIRED
   Description:    number of atoms in the unit cell (ALL atoms, except if
                   space_group is set, in which case, INEQUIVALENT atoms)
   +--------------------------------------------------------------------


With this correction and, in addition, by removing both  ibrav (not compatible with space_group specification)
and CELL_PARAMETERS card by specifying a, b and c variable, it runs.

Giovanni

> On 29 Jun 2017, at 11:07, Magdalena Birowska <Magdalena.Birowska at fuw.edu.pl> wrote:
> 
> Dear Paolo;
> 
> Below I provide the input file with Wyckoff position
>  (this is version without "0" coordinate in ATOMIC_POSITIONS,
> just to remind  it also not work):
> 
>  &CONTROL
>    calculation =   'vc-relax'   ,
>    restart_mode = 'from_scratch' ,
>    outdir = './',
>    wfcdir = './',
>    pseudo_dir = './' ,
>    prefix='BP'
>    disk_io = 'default' ,
>    tstress = .true. ,
>    tprnfor = .true. ,
>    nstep =  1000  ,
>                etot_conv_thr = 1.0E-6  ,
>                forc_conv_thr = 1.0D-5 ,
>                      ! iprint = 3 ,
>                  max_seconds = 6000000 ,
>                           dt = 150000 ,
>  /
>  &SYSTEM
>    ibrav = 0 ,
>    A = 1,
>  !B=4.137  C=10.184
> space_group = 64 ,   
>                          nat  =  8 , 
>                         ntyp  =  1 , 
>                      ecutwfc  =  60.0 ,
>                     !ecutrho  =  320.0 , 
>                  occupations  =  'smearing' ,
>                     smearing  =  'mp' , ! 'mp' always use for phonon calculations
>                      degauss  =  0.001 ,
>                      ! nspin  =  1 , 
>  /
>  &ELECTRONS
>             electron_maxstep  =  500  , 
>                     conv_thr  =  1.0d-6  , 
>              diagonalization   =   'cg'   ,  
> /
>  &IONS
>  /
>  &CELL
>    cell_dynamics = 'bfgs' ,
>    cell_dofree = 'all' , 
>    press = 0.00 ,
>   ! press_conv_th = 0.5D0 , !Kbar
>   ! wmass =  0.00700000  ,
>  /
> CELL_PARAMETERS {alat} 
>      3.298193909       0.0000000000       0.0000000000
>      0.0000000000      10.119663752       0.0000000000
>      0.0000000000       0.0000000000      4.120911577
> ATOMIC_SPECIES
>  P  30.97 P.pz-hgh.UPF
> ATOMIC_POSITIONS {crystal_sg}
>  P 8f 0.101300 0.078900  
> K_POINTS automatic 
>  15 5 12 0 0 0
> 
> Best regards
> Magda
> 
> 
> -- 
> Magdalena Popielska (Birowska)
> 
> Faculty of Physics
> University of Warsaw
> 
> ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02
> Phone: 22 55 32902 (Office)
> Email: Magdalena.Birowska at fuw.edu.pl <mailto:Magdalena.Birowska at fuw.edu.pl>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170629/153d987d/attachment.html>