Re: [QE-users] help for "ATOMIC_POSITIONS (crystal_sg)"

2023-12-06 Thread Paolo Giannozzi 
You should set "nat" to 3, not 5. If you provide Wyckoff positions, 
"nat" in input should be equal to the number of Wyckoff positions.


Paolo
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert


On 12/6/23 12:14, Zeli Xu wrote:

[Non ricevi spesso messaggi di posta elettronica da zeli...@insa-rennes.fr. Per 
informazioni sull'importanza di questo fatto, visita 
https://aka.ms/LearnAboutSenderIdentification.]

Dear QE users and developers,
   I am using the tag of "ATOMIC_POSITIONS (crystal_sg)" in cubic perovskite 
system. But the output is always wrong. So I put out my Input file and output here. Could 
you please give me some information or help?
3
input:
 &control
 calculation = 'scf'
 prefix = 'cspbbr3'
 outdir = './'
 pseudo_dir = './'
 disk_io = 'none'
/

&system
 ibrav=1
 nat=5
 ntyp=3
 ecutwfc=80
 space_group = 221
 A = 5.95
!noncolin = .true.
!lspinorb = .true.
/

&electrons
 conv_thr=1e-8
/

ATOMIC_SPECIES
   Cs 132.905 Cs.upf
   Pb 207.200 Pb.upf
   Br  79.904 Br.upf

K_POINTS {automatic}
   2 2 2 1 1 1

ATOMIC_POSITIONS (crystal_sg)
  Cs  1a
  Pb  1b
  Br  3c

output:
  %%
  Error in routine read_cards (4):
  end of file reading atomic positions
  %%

  stopping ...
##

   Thanks in advance!

Best,
Zeli
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] help for "ATOMIC_POSITIONS (crystal_sg)"

2023-12-06 Thread Zeli Xu 
Dear QE users and developers,
  I am using the tag of "ATOMIC_POSITIONS (crystal_sg)" in cubic perovskite 
system. But the output is always wrong. So I put out my Input file and output 
here. Could you please give me some information or help?
3
input:
&control
calculation = 'scf'
prefix = 'cspbbr3'
outdir = './'
pseudo_dir = './'
disk_io = 'none'
/

&system
ibrav=1
nat=5
ntyp=3
ecutwfc=80
space_group = 221
A = 5.95
!noncolin = .true.
!lspinorb = .true.
/

&electrons
conv_thr=1e-8
/

ATOMIC_SPECIES
  Cs 132.905 Cs.upf
  Pb 207.200 Pb.upf
  Br  79.904 Br.upf

K_POINTS {automatic}
  2 2 2 1 1 1

ATOMIC_POSITIONS (crystal_sg)
 Cs  1a
 Pb  1b
 Br  3c

output:
 %%
 Error in routine read_cards (4):
 end of file reading atomic positions
 %%

 stopping ...
##

  Thanks in advance!

Best,
Zeli  
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users