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:[email protected]>Michal Husak
Sent: Thursday, November 12, 2020 10:34 AM
To: <mailto:[email protected]>[email protected]
Subject: [QE-users] Incorrect identification+generations of atoms in
specialpositions (space_group options used).
I
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
