[QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

[Michal Husak]

Hi Pietro

I use 6.4.1 (the latest one for witch Windows binary are available 
for download from QE listed WWW).

The whole non functional input follows. If you can check this, it 
will be very helpful.

Michal


&CONTROL
   calculation = 'scf'
   etot_conv_thr =   1.4600000000d-03
   forc_conv_thr =   1.0000000000d-04
   outdir = './out/'
   prefix = 'aiida'
   pseudo_dir = './pseudo/'
   tprnfor = .true.
   tstress = .true.
   verbosity = 'high'
/
&SYSTEM
   ecutrho =   4.8000000000d+02
   ecutwfc =   6.0000000000d+01
   uniqueb = .true.
   space_group = 11 ! 1 21/m 1
   A = 6.1103
   B = 20.6990
   C = 11.7877
   cosBC = 0 ! alpha
   cosAC = -0.092405345 ! beta
   cosAB = 0 ! gamma
   nat = 73
   ntyp = 6
   occupations = 'fixed'
/
&ELECTRONS
   conv_thr =   2.9200000000d-08
   electron_maxstep = 80
   mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
C      12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
H      1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
N      14.0067 N.pbe-n-radius_5.UPF
O      15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
S      32.066 s_pbe_v1.4.uspp.F.UPF
Zn     65.39 Zn_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal_sg
Zn 0.37830 0.2500 0.24657
S 0.8360 0.2500 0.58850
S 0.87002 0.2500 -0.03294
O -0.1486 0.54916 0.09311
O -0.503 0.4513 0.3517
N 0.5387 0.2500 0.3965
N 0.5555 0.2500 0.1203
N 0.1723 0.32744 0.24257
N -0.2534 0.54195 0.17640
N -0.3909 0.49661 0.32605
C 0.6628 0.2500 0.4774
C 0.6876 0.2500 0.0565
C 0.0542 0.33986 0.3306
H 0.0712 0.3127 0.3936
C -0.0898 0.39033 0.3324
H -0.1703 0.3965 0.3947
C -0.1145 0.43227 0.24017
C 0.0033 0.41927 0.1484
H -0.0113 0.4456 0.0842
C 0.1430 0.36680 0.1531
H 0.2207 0.3585 0.0905
C -0.2567 0.48945 0.2472
C -0.4264 0.58903 0.2024
C -0.4780 0.56359 0.3210
C -0.6128 0.57937 0.1075
H -0.6679 0.5360 0.1105
H -0.5579 0.5867 0.0348
H -0.7292 0.6094 0.1176
C -0.3382 0.65732 0.1980
H -0.3119 0.6677 0.1211
H -0.2031 0.6605 0.2462
H -0.4437 0.6869 0.2240
C -0.3517 0.59922 0.4198
H -0.1986 0.6008 0.4076
H -0.3693 0.5769 0.4897
H -0.4077 0.6424 0.4242
C -0.7202 0.56226 0.3416
H -0.7356 0.5461 0.4168
H -0.7984 0.5346 0.2864
H -0.7794 0.6052 0.3346
O -0.1486 -0.04916 0.09311
O -0.503 0.0487 0.3517
N 0.1723 0.17256 0.24257
N -0.2534 -0.04195 0.17640
N -0.3909 0.00339 0.32605
C 0.0542 0.16014 0.3306
H 0.0712 0.1873 0.3936
C -0.0898 0.10967 0.3324
H -0.1703 0.1035 0.3947
C -0.1145 0.06773 0.24017
C 0.0033 0.08073 0.1484
H -0.0113 0.0544 0.0842
C 0.1430 0.13320 0.1531
H 0.2207 0.1415 0.0905
C -0.2567 0.01055 0.2472
C -0.4264 -0.08903 0.2024
C -0.4780 -0.06359 0.3210
C -0.6128 -0.07937 0.1075
H -0.6679 -0.0360 0.1105
H -0.5579 -0.0867 0.0348
H -0.7292 -0.1094 0.1176
C -0.3382 -0.15732 0.1980
H -0.3119 -0.1677 0.1211
H -0.2031 -0.1605 0.2462
H -0.4437 -0.1869 0.2240
C -0.3517 -0.09922 0.4198
H -0.1986 -0.1008 0.4076
H -0.3693 -0.0769 0.4897
H -0.4077 -0.1424 0.4242
C -0.7202 -0.06226 0.3416
H -0.7356 -0.0461 0.4168
H -0.7984 -0.0346 0.2864
H -0.7794 -0.1052 0.3346
K_POINTS automatic
6 2 3 0 0 0





>Hi
>
>  which version of the code are you using ?
>
>
>
>with qe-6.6 using  your parameters I got two positions
>
>
>
>   site n.     atom                  positions (alat units)
>
>          1           Zn  tau(   1) = (   0.4873906   2.5406690   1.4472625  )
>
>          2           Zn  tau(   2) = (   0.3343454   0.8468897   0.4736359  )
>
>
>
>With alat = 11.5468  a.u.
>
>
>
>alat = 11.5468  a.u.
>
>
>
>ibrav=-12
>
>
>
>
>
>hope it helps
>
>greetings  - Pietro
>
>
>
>
>
>Sent from <https://go.microsoft.com/fwlink/?LinkId=550986>Mail for Windows 10
>
>
>
>From: <mailto:Michal.Husak at vscht.cz>Michal Husak
>Sent: Thursday, November 12, 2020 10:34 AM
>To: <mailto:users at lists.quantum-espresso.org>users at lists.quantum-espresso.org
>Subject: [QE-users] Incorrect identification+generations of atoms in 
>specialpositions (space_group options used).
>
>
>
>I
>
>
>_______________________________________________
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