[Pw_forum] Does symmetry depend on ecutrho?

[Jan Gryko]

 Hello,

 Does symmetry determined by pw.x depend on euctwfc/ecutrho?  I am attaching two input files, T_30.in and
 T_50.in. 
 With ecutwfc=30, ecutrho=120 (file T_30.in), pw.x correctly finds 48 symmetry operations, whereas
 with ecutwfc=50, ecutrho=200 (file T_50.in) only 24 symmetry operations are found.  

 Any suggestions why?

 Best regards,
 JG
-------------- next part --------------
 &CONTROL
                       title = 'scf run Fd3m coordinates',
                 calculation = 'scf'
                      outdir = '/home/gryko/tmp',
                      wfcdir = '/home/gryko/tmp',
                  pseudo_dir = '/home/gryko/PSEUDO',
                      prefix = 'Si34_E50',
                 lkpoint_dir = .false.,
                     tstress = .true.,
                     tprnfor = .true.,
                restart_mode = 'from_scratch',
                   verbosity = 'high',
                  wf_collect = .TRUE.,
 /
 &SYSTEM
                     ecutwfc = 50 ,
                     ecutrho = 200 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
    ibrav=2,
    celldm(1)=27.63,
    nat=34,
    ntyp=1,
 /
 &ELECTRONS
    mixing_mode = 'plain'
    mixing_beta = 0.6
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
 Si  28.0855 Si.vbc.UPF
ATOMIC_POSITIONS  alat
 Si  0.00000000000  0.00000000000  0.00000000000
 Si  0.75000000000  0.25000000000  0.75000000000
 Si  0.90600000000  0.90600000000  0.90600000000
 Si  0.09400000000  0.59400000000  0.40600000000
 Si  0.59400000000  0.40600000000  0.09400000000
 Si  0.40600000000  0.09400000000  0.59400000000
 Si  0.65600000000  0.15600000000  0.84400000000
 Si  0.34400000000  0.34400000000  0.34400000000
 Si  0.15600000000  0.84400000000  0.65600000000
 Si  0.84400000000  0.65600000000  0.15600000000
 Si  0.94200000000  0.94200000000  0.75400000000
 Si  0.75400000000  0.94200000000  0.94200000000
 Si  0.94200000000  0.75400000000  0.94200000000
 Si  0.69200000000  0.19200000000  0.99600000000
 Si  0.69200000000  0.00400000000  0.80800000000
 Si  0.50400000000  0.19200000000  0.80800000000
 Si  0.05800000000  0.55800000000  0.25400000000
 Si  0.25400000000  0.05800000000  0.55800000000
 Si  0.55800000000  0.25400000000  0.05800000000
 Si  0.30800000000  0.30800000000  0.49600000000
 Si  0.80800000000  0.50400000000  0.19200000000
 Si  0.00400000000  0.80800000000  0.69200000000
 Si  0.55800000000  0.44200000000  0.24600000000
 Si  0.24600000000  0.55800000000  0.44200000000
 Si  0.44200000000  0.24600000000  0.55800000000
 Si  0.19200000000  0.80800000000  0.50400000000
 Si  0.30800000000  0.49600000000  0.30800000000
 Si  0.99600000000  0.69200000000  0.19200000000
 Si  0.44200000000  0.05800000000  0.74600000000
 Si  0.74600000000  0.44200000000  0.05800000000
 Si  0.05800000000  0.74600000000  0.44200000000
 Si  0.80800000000  0.69200000000  0.00400000000
 Si  0.19200000000  0.99600000000  0.69200000000
 Si  0.49600000000  0.30800000000  0.30800000000
K_POINTS gamma
-------------- next part --------------
 &CONTROL
                       title = 'scf run Fd3m coordinates',
                 calculation = 'scf'
                      outdir = '/home/gryko/tmp',
                      wfcdir = '/home/gryko/tmp',
                  pseudo_dir = '/home/gryko/PSEUDO',
                      prefix = 'Si34_E30',
                 lkpoint_dir = .false.,
                     tstress = .true.,
                     tprnfor = .true.,
                restart_mode = 'from_scratch',
                   verbosity = 'high',
                  wf_collect = .TRUE.,
 /
 &SYSTEM
                     ecutwfc = 30 ,
                     ecutrho = 120 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
    ibrav=2,
    celldm(1)=27.63,
    nat=34,
    ntyp=1,
 /
 &ELECTRONS
    mixing_mode = 'plain'
    mixing_beta = 0.6
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
 Si  28.0855 Si.vbc.UPF
ATOMIC_POSITIONS  alat
 Si  0.00000000000  0.00000000000  0.00000000000
 Si  0.75000000000  0.25000000000  0.75000000000
 Si  0.90600000000  0.90600000000  0.90600000000
 Si  0.09400000000  0.59400000000  0.40600000000
 Si  0.59400000000  0.40600000000  0.09400000000
 Si  0.40600000000  0.09400000000  0.59400000000
 Si  0.65600000000  0.15600000000  0.84400000000
 Si  0.34400000000  0.34400000000  0.34400000000
 Si  0.15600000000  0.84400000000  0.65600000000
 Si  0.84400000000  0.65600000000  0.15600000000
 Si  0.94200000000  0.94200000000  0.75400000000
 Si  0.75400000000  0.94200000000  0.94200000000
 Si  0.94200000000  0.75400000000  0.94200000000
 Si  0.69200000000  0.19200000000  0.99600000000
 Si  0.69200000000  0.00400000000  0.80800000000
 Si  0.50400000000  0.19200000000  0.80800000000
 Si  0.05800000000  0.55800000000  0.25400000000
 Si  0.25400000000  0.05800000000  0.55800000000
 Si  0.55800000000  0.25400000000  0.05800000000
 Si  0.30800000000  0.30800000000  0.49600000000
 Si  0.80800000000  0.50400000000  0.19200000000
 Si  0.00400000000  0.80800000000  0.69200000000
 Si  0.55800000000  0.44200000000  0.24600000000
 Si  0.24600000000  0.55800000000  0.44200000000
 Si  0.44200000000  0.24600000000  0.55800000000
 Si  0.19200000000  0.80800000000  0.50400000000
 Si  0.30800000000  0.49600000000  0.30800000000
 Si  0.99600000000  0.69200000000  0.19200000000
 Si  0.44200000000  0.05800000000  0.74600000000
 Si  0.74600000000  0.44200000000  0.05800000000
 Si  0.05800000000  0.74600000000  0.44200000000
 Si  0.80800000000  0.69200000000  0.00400000000
 Si  0.19200000000  0.99600000000  0.69200000000
 Si  0.49600000000  0.30800000000  0.30800000000
K_POINTS gamma