[Pw_forum] cif2qe problem of conversion
Paolo Giannozzi
paolo.giannozzi at uniud.it
Tue Feb 10 18:30:55 CET 2015
On Tue, 2015-02-10 at 17:10 +0100, moury at mpi-muelheim.mpg.de wrote:
>
> I would like to convert a cif file to a QE file using cif2qe.sh shell,
> nevertheless I have a problem in the conversion
the latest version (by Carlo Nervi) of the cif2qe.sh script,
available from the svn server and soon in the stable version,
seems to fare better than your version (see attached output)
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
! Generated by using cif2qe Version 1.1 - Date: Tue Feb 10 18:24:50 CET 2015
! _symmetry_space_group_name_H-M =
! _symmetry_Int_Tables_number =
! _symmetry_cell_setting = 'Cubic'
! a=15.2916 b=15.2916 c=15.2916 alpha=90 beta=90 gamma=90
! Found by cif2qe: lattice = cubic Space group = ibrav = 0
!
!
! Symmetry found:
! 1 x,y,z [x] [y] [z]
! 2 x,-y,-z [x] [-y] [-z]
! 3 -x,y,-z [-x] [y] [-z]
! 4 -x,-y,z [-x] [-y] [z]
! 5 y,z,x [y] [z] [x]
! 6 -y,-z,x [-y] [-z] [x]
! 7 y,-z,-x [y] [-z] [-x]
! 8 -y,z,-x [-y] [z] [-x]
! 9 z,x,y [z] [x] [y]
! 10 -z,x,-y [-z] [x] [-y]
! 11 -z,-x,y [-z] [-x] [y]
! 12 z,-x,-y [z] [-x] [-y]
! 13 y+1/2,x+1/2,z+1/2 [y+1/2] [x+1/2] [z+1/2]
! 14 -y+1/2,x+1/2,-z+1/2 [-y+1/2] [x+1/2] [-z+1/2]
! 15 y+1/2,-x+1/2,-z+1/2 [y+1/2] [-x+1/2] [-z+1/2]
! 16 -y+1/2,-x+1/2,z+1/2 [-y+1/2] [-x+1/2] [z+1/2]
! 17 z+1/2,y+1/2,x+1/2 [z+1/2] [y+1/2] [x+1/2]
! 18 -z+1/2,-y+1/2,x+1/2 [-z+1/2] [-y+1/2] [x+1/2]
! 19 -z+1/2,y+1/2,-x+1/2 [-z+1/2] [y+1/2] [-x+1/2]
! 20 z+1/2,-y+1/2,-x+1/2 [z+1/2] [-y+1/2] [-x+1/2]
! 21 x+1/2,z+1/2,y+1/2 [x+1/2] [z+1/2] [y+1/2]
! 22 x+1/2,-z+1/2,-y+1/2 [x+1/2] [-z+1/2] [-y+1/2]
! 23 -x+1/2,-z+1/2,y+1/2 [-x+1/2] [-z+1/2] [y+1/2]
! 24 -x+1/2,z+1/2,-y+1/2 [-x+1/2] [z+1/2] [-y+1/2]
&CONTROL
title = 'boh'
calculation = 'relax'
restart_mode = 'from_scratch'
outdir = './1'
pseudo_dir = '../PP/atompaw'
prefix = 'boh'
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 = 74
ntyp = 3
ecutwfc = 50
ecutrho = 400
london = .true.
london_s6 = 0.75
/
&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
Cs 132.9050000000 Cs.pbe-n-rrkjus_psl.0.1.UPF
Al 26.9815000000 Al.pbe-n-rrkjus_psl.0.1.UPF
H 1.0079000000 H.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Cs 0.341600000000000 0.136900000000000 0.073200000000000
Cs 0.341600000000000 0.863100000000000 0.926800000000000
Cs 0.658400000000000 0.136900000000000 0.926800000000000
Cs 0.658400000000000 0.863100000000000 0.073200000000000
Cs 0.136900000000000 0.073200000000000 0.341600000000000
Cs 0.863100000000000 0.926800000000000 0.341600000000000
Cs 0.136900000000000 0.926800000000000 0.658400000000000
Cs 0.863100000000000 0.073200000000000 0.658400000000000
Cs 0.073200000000000 0.341600000000000 0.136900000000000
Cs 0.926800000000000 0.341600000000000 0.863100000000000
Cs 0.926800000000000 0.658400000000000 0.136900000000000
Cs 0.073200000000000 0.658400000000000 0.863100000000000
Cs 0.636900000000000 0.841600000000000 0.573200000000000
Cs 0.363100000000000 0.841600000000000 0.426800000000000
Cs 0.636900000000000 0.158400000000000 0.426800000000000
Cs 0.363100000000000 0.158400000000000 0.573200000000000
Cs 0.573200000000000 0.636900000000000 0.841600000000000
Cs 0.426800000000000 0.363100000000000 0.841600000000000
Cs 0.426800000000000 0.636900000000000 0.158400000000000
Cs 0.573200000000000 0.363100000000000 0.158400000000000
Cs 0.841600000000000 0.573200000000000 0.636900000000000
Cs 0.841600000000000 0.426800000000000 0.363100000000000
Cs 0.158400000000000 0.426800000000000 0.636900000000000
Cs 0.158400000000000 0.573200000000000 0.363100000000000
Cs 0.832630000000000 0.167370000000000 0.167370000000000
Cs 0.832630000000000 0.832630000000000 0.832630000000000
Cs 0.167370000000000 0.167370000000000 0.832630000000000
Cs 0.167370000000000 0.832630000000000 0.167370000000000
Cs 0.667370000000000 0.332630000000000 0.667370000000000
Cs 0.332630000000000 0.332630000000000 0.332630000000000
Cs 0.667370000000000 0.667370000000000 0.332630000000000
Cs 0.332630000000000 0.667370000000000 0.667370000000000
Al 0.250000000000000 0.500000000000000 0.000000000000000
Al 0.750000000000000 0.500000000000000 -0.000000000000000
Al 0.500000000000000 0.000000000000000 0.250000000000000
Al 0.500000000000000 -0.000000000000000 0.750000000000000
Al 0.000000000000000 0.250000000000000 0.500000000000000
Al -0.000000000000000 0.750000000000000 0.500000000000000
H 0.250000000000000 0.500000000000000 0.111160000000000
H 0.250000000000000 0.500000000000000 0.888840000000000
H 0.750000000000000 0.500000000000000 0.888840000000000
H 0.750000000000000 0.500000000000000 0.111160000000000
H 0.500000000000000 0.111160000000000 0.250000000000000
H 0.500000000000000 0.888840000000000 0.250000000000000
H 0.500000000000000 0.888840000000000 0.750000000000000
H 0.500000000000000 0.111160000000000 0.750000000000000
H 0.111160000000000 0.250000000000000 0.500000000000000
H 0.888840000000000 0.250000000000000 0.500000000000000
H 0.888840000000000 0.750000000000000 0.500000000000000
H 0.111160000000000 0.750000000000000 0.500000000000000
H 0.000000000000000 0.750000000000000 0.611160000000000
H 0.000000000000000 0.750000000000000 0.388840000000000
H 0.000000000000000 0.250000000000000 0.388840000000000
H 0.000000000000000 0.250000000000000 0.611160000000000
H 0.611160000000000 0.000000000000000 0.750000000000000
H 0.388840000000000 0.000000000000000 0.750000000000000
H 0.388840000000000 0.000000000000000 0.250000000000000
H 0.611160000000000 0.000000000000000 0.250000000000000
H 0.750000000000000 0.611160000000000 0.000000000000000
H 0.750000000000000 0.388840000000000 0.000000000000000
H 0.250000000000000 0.388840000000000 0.000000000000000
H 0.250000000000000 0.611160000000000 0.000000000000000
H 0.361160000000000 0.500000000000000 0.000000000000000
H 0.638840000000000 0.500000000000000 -0.000000000000000
H 0.500000000000000 0.000000000000000 0.361160000000000
H 0.500000000000000 -0.000000000000000 0.638840000000000
H 0.000000000000000 0.361160000000000 0.500000000000000
H -0.000000000000000 0.638840000000000 0.500000000000000
H 0.000000000000000 0.861160000000000 0.500000000000000
H 0.000000000000000 0.138840000000000 0.500000000000000
H 0.500000000000000 0.000000000000000 0.861160000000000
H 0.500000000000000 0.000000000000000 0.138840000000000
H 0.861160000000000 0.500000000000000 0.000000000000000
H 0.138840000000000 0.500000000000000 0.000000000000000
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS
28.896936006399102 0.000000000000000 0.000000000000000
0.000000000000002 28.896936006399102 0.000000000000000
0.000000000000002 0.000000000000002 28.896936006399102
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