[Pw_forum] cif2qe Error
Carlo Nervi
carlo.nervi at unito.it
Sat Feb 11 09:33:23 CET 2017
This is my output:
! Generated by using cif2qe Version 1.2 - Date: Sat Feb 11 10:37:37 CET 2017
! _symmetry_space_group_name_H-M = 'P
! _symmetry_Int_Tables_number = 115
! _symmetry_cell_setting = tetragonal
! a=6.926 b=6.926 c=6.41 alpha=90 beta=90 gamma=90
! Found by cif2qe: lattice = tetragonal Space group = P-4m2 ibrav = 6
!
!
! Symmetry found:
! 1 +x,+y,+z [+x] [+y] [+z]
! 2 -y,+x,-z [-y] [+x] [-z]
! 3 -x,-y,+z [-x] [-y] [+z]
! 4 +y,-x,-z [+y] [-x] [-z]
! 5 -x,+y,+z [-x] [+y] [+z]
! 6 +y,+x,-z [+y] [+x] [-z]
! 7 +x,-y,+z [+x] [-y] [+z]
! 8 -y,-x,-z [-y] [-x] [-z]
&CONTROL
title = 'tt'
calculation = 'relax'
restart_mode = 'from_scratch'
outdir = './1'
pseudo_dir = '../PP/atompaw'
prefix = 'tt'
disk_io = 'none'
verbosity = 'default'
etot_conv_thr = 0.0001
forc_conv_thr = 0.001
nstep = 400
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0
nat = 15
ntyp = 2
ecutwfc = 60
ecutrho = 480
vdw_corr = 'xdm'
xdm_a1 = 1.2153
xdm_a2 = 2.3704
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0D-7
diago_thr_init = 1e-4
startingpot = 'atomic'
startingwfc = 'atomic'
mixing_mode = 'plain'
mixing_beta = 0.5
mixing_ndim = 8
diagonalization = 'david'
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
O 15.9994000000 O.pw86pbe-n-kjpaw_psl.1.0.0.UPF
Si 28.0855000000 Si.pw86pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
O 0.18980000000000 0.00000000000000 0.35500000000000
O -0.00000000000000 0.18980000000000 0.64500000000000
O 0.81020000000000 -0.00000000000000 0.35500000000000
O 0.00000000000000 0.81020000000000 0.64500000000000
O 0.18970000000000 0.18970000000000 0.00000000000000
O 0.81030000000000 0.18970000000000 -0.00000000000000
O 0.81030000000000 0.81030000000000 0.00000000000000
O 0.18970000000000 0.81030000000000 -0.00000000000000
O 0.50000000000000 0.00000000000000 0.11830000000000
O -0.00000000000000 0.50000000000000 0.88170000000000
Si 0.26790000000000 0.00000000000000 0.11840000000000
Si -0.00000000000000 0.26790000000000 0.88160000000000
Si 0.73210000000000 -0.00000000000000 0.11840000000000
Si 0.00000000000000 0.73210000000000 0.88160000000000
Si 0.00000000000000 0.00000000000000 0.50000000000000
K_POINTS automatic
2 2 2 0 0 0
CELL_PARAMETERS bohr
13.08824313873762 0.00000000000000 0.00000000000000
0.00000000000000 13.08824313873762 0.00000000000000
0.00000000000000 0.00000000000000 12.11314445846205
2017-02-11 9:31 GMT+01:00 Carlo Nervi <carlo.nervi at unito.it>:
> This is a problem of awk. Make sure you are using gawk version 4 or newer..
>
> HTH,
>
> Carlo
>
> 2017-02-11 2:41 GMT+01:00 William Joseph Ivan DeBenedetti <
> wjd74 at cornell.edu>:
>
>> Dear QE Users,
>>
>> I am attempting to convert a crystallographic information file using the
>> cif2qe.sh shell, I am getting some errors which I could not find in the
>> previous PW_forum, which are also not in the cif nor shell file.
>>
>> Commands I have used: ./cif2qe.sh [filename] and ./cif2qe.sh [filename] >
>> [filename].in
>>
>> cif2qe.sh Version 1.2
>> Bash Version : 3.2.57(1)-release
>> QE version 6.0
>> Macbook Pro i7 using iFort (2017) and MPICH 3.2
>>
>> This is the error I am receiving:
>>
>> Williams-MacBook-Pro-2:tools WJIDeBenedetti$ ./cif2qe.sh EDI
>> awk: syntax error at source line 27
>> context is
>> >>> KeyW[0][ <<< 1] ="_cell_length_a"; KeyW[1][1]=""
>> awk: illegal statement at source line 28
>> awk: illegal statement at source line 28
>>
>>
>> The following is the crystallographic information file:
>>
>> data_EDI
>> #***********************************************************
>> ***************
>> #
>> # CIF taken from the IZA-SC Database of Zeolite Structures
>> # Ch. Baerlocher and L.B. McCusker
>> # Database of Zeolite Structures: http://www.iza-structure.org/databases/
>> #
>> # All data on this site have been placed in the public domain.
>> # If you use this work in a scientific publication, you are obligated to
>> # cite its origin.
>> #
>> # The atom coordinates and the cell parameters were optimized with DLS76
>> # assuming a pure SiO2 composition.
>> #
>> #***********************************************************
>> ***************
>>
>> _cell_length_a 6.9260(0)
>> _cell_length_b 6.9260(0)
>> _cell_length_c 6.4100(0)
>> _cell_angle_alpha 90.0000(0)
>> _cell_angle_beta 90.0000(0)
>> _cell_angle_gamma 90.0000(0)
>>
>> _symmetry_space_group_name_H-M 'P -4 m 2'
>> _symmetry_Int_Tables_number 115
>> _symmetry_cell_setting tetragonal
>>
>> loop_
>> _symmetry_equiv_pos_as_xyz
>> '+x,+y,+z'
>> '-y,+x,-z'
>> '-x,-y,+z'
>> '+y,-x,-z'
>> '-x,+y,+z'
>> '+y,+x,-z'
>> '+x,-y,+z'
>> '-y,-x,-z'
>>
>> loop_
>> _atom_site_type_symbol
>> _atom_site_type_symbol
>> _atom_site_fract_x
>> _atom_site_fract_y
>> _atom_site_fract_z
>> O1 O 0.1898 0.0000 0.3550
>> O2 O 0.1897 0.1897 0.0000
>> O3 O 0.5000 0.0000 0.1183
>> T1 Si 0.2679 0.0000 0.1184
>> T2 Si 0.0000 0.0000 0.5000
>>
>> I have tried a few other CIFs from other databases with no luck. Has
>> anyone else experienced this?
>>
>> Many thanks,
>>
>> Will DeBenedetti
>> Cornell University
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> ------------------------------------------------------------
> Prof. Carlo Nervi carlo.nervi at unito.it Tel:+39 0116707507/8
> Fax: +39 0116707855 <+39%20011%20670%207855> - Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
>
>
--
------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it Tel:+39 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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