[Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output
hqtst42
hqtst42 at netc.pl
Tue Apr 4 12:08:57 CEST 2017
Dear everyone,
In the enclosed input file, I set atomic coordinates of all equivalent
atoms with crystal_sg and the space group.
This should give results with a multiplicity of 1, but I have instead a
multiplicity of 2 in the output file.
How can I force the program to conserve the Wyckoff multiplicity taken
as an input ?
All in QE v 6.0
Many thanks in advance,
Henri Colaux
Research associate
RIKEN Yokohama
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&control
calculation = 'relax',
restart_mode = 'from_scratch',
prefix = 'testmol',
verbosity = 'default' ,
tstress = .true.,
tprnfor = .true.,
pseudo_dir = '../',
outdir = '/tmp/exec-for-all/',
etot_conv_thr = 0.0001 ,
nstep = 100,
/
&system
ibrav = 12
space_group = 14
A = 14.667,
B = 7.886,
C = 10.730,
cosAB = 0,
cosAC = -0.16381,
cosBC = 0,
nat = 33
ntyp = 3
ecutwfc =60.0
spline_ps = .true.
tot_charge = 0
/
&electrons
electron_maxstep = 100,
conv_thr = 1.0D-6 ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.7D0 ,
mixing_ndim = 8,
diagonalization = 'david' ,
scf_must_converge = .FALSE. ,
/
&ions
ion_dynamics = 'bfgs'
/
&cell
/
ATOMIC_SPECIES
C 12.010 C.pbe-tm-new-gipaw-dc.UPF
H 1.007 H.pbe-tm-new-gipaw-dc.UPF
O 15.999 O.pbe-tm-new-gipaw-dc.UPF
ATOMIC_POSITIONS (crystal_sg)
C 0.698951 0.628230 1.074502
C 0.653624 0.489831 1.010302
C 0.694205 0.403637 0.919377
C 0.780113 0.455842 0.892653
C 0.825441 0.594241 0.956853
C 0.784860 0.680435 1.047778
C 0.653711 0.724321 1.175866
C 0.595834 0.603250 1.247325
C 0.580359 0.849841 1.106156
C 0.825354 0.359751 0.791289
C 0.903519 0.238991 0.855118
C 0.960165 0.187838 0.749930
C 0.863390 0.088747 0.923673
O 0.619942 0.988473 1.094123
O 0.498497 0.807585 1.061312
H 0.577831 1.042025 1.022162
H 0.702553 0.785759 1.234822
H 0.538651 0.662902 1.26303
H 0.583085 0.495444 1.198563
H 0.635210 0.561107 1.326186
H 0.592242 0.452531 1.029396
H 0.661818 0.304750 0.873506
H 0.886823 0.631542 0.937759
H 0.817246 0.779322 1.093649
H 0.776451 0.299027 0.731943
H 0.862122 0.441197 0.748139
H 0.950538 0.305786 0.913104
H 1.000633 0.284464 0.733327
H 0.995027 0.080927 0.774928
H 0.917020 0.149462 0.673156
H 0.915251 0.021056 0.971560
H 0.819519 0.133588 0.977860
H 0.82075 0.020398 0.860709
K_POINTS automatic
1 1 1 1 1 1
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