[Pw_forum] monoclinic system number of atom generated is incorrect
Lorenzo Donà
lorechimica91 at hotmail.it
Wed Jun 8 11:17:09 CEST 2016
Good morning to everyone
I am performing this calculation on a monoclinic system: Symmetry information:
Monoclinic crystal system.
Space group number : 15
Hall symbol : -I 2ya
Hermann-Mauguin symbol : I12/a1
Symmetry equivalent sites:
1 x, y, z
2 -x, -y, -z
3 -x+1/2, y, -z
4 x+1/2, -y, z
Lattice parameters:
a b c
23.8688000 11.1968000 7.8252000
alpha beta gamma
90.0000000 95.4750000 90.0000000
Bravais lattice vectors :
1.0000000 0.0000000 0.0000000
0.0000000 0.4690977 0.0000000
0.4843601 0.2345489 0.1631733
in which the number of atom is 72 but in my pw.x output I found 80 atoms.
this is my input:
&control
calculation='relax'
pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo/'
verbosity= high,
/
&system
a= 23.8688, b= 11.1968, c= 7.8252, cosab= 0.417083157, space_group = 15,
nat= 20, ntyp= 4,
ecutwfc =15.0,
rhombohedral= .false.
/
&electrons
diagonalization='david'
mixing_beta = 0.7
conv_thr= 1.0e-7
/
&ions
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
Zr 91.224 Zr.pbe-mt_fhi.UPF
C 12.010 C.pbe-mt_fhi.UPF
O 16.00 O.pbe-mt_fhi.UPF
H 1.00 H.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal_sg
Zr 0.8055700 0.2260400 0.1404400
O 0.7837400 0.2764700 0.3778600
O 0.7887800 0.0352700 0.0965300
O 0.8863700 0.2930100 0.0648300
O 0.7894200 0.4193200 0.0923400
O 0.8721000 0.1295600 -0.7030000
C 0.8994700 0.1401400 0.4427600
C 0.9514400 0.0679000 0.4731700
C 0.9682300 -0.0035900 0.3401200
C 0.0168300 -0.0717400 0.3668600
C -0.2965000 -0.2104000 -0.0790000
C -0.7034500 -0.6656900 0.0788000
H 0.9426100 -0.0042000 0.2174500
H 0.0307000 0.8716500 0.2661000
H 0.3320300 0.3845300 0.1396500
H 0.6681300 0.8400300 0.8596200
C 0.7500000 0.4711800 0.0000000
C 0.7500000 0.9838200 0.0000000
C 0.7500000 0.8516100 0.0000000
C 0.7500000 0.6036500 0.0000000
Can you tell me where I am making a mistake??
thanks a lot
dearly
lorenzo
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