[Pw_forum] error in Wyckoff positions

[Magdalena Birowska]

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 <Magdalena.Birowska at fuw.edu.pl>*
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