[Pw_forum] Error with neb.x
Ali KACHMAR
kachmar_ali at hotmail.fr
Fri Feb 8 19:12:34 CET 2013
Dear Mauro,
The error tells 'Use standard orientations for axis'
You have to look into PW/sr/ for symm_base.f90
**************************************************************************
sname(nrot)=s0name(irot)
imat(nrot)=irot
nrot = nrot+1
IF (nrot > 25) CALL errore('set_sym_bl','some problem with symmetries',1)
10 CONTINUE
ENDDO
nrot = nrot-1
IF ( nrot /= 1 .AND. nrot /= 2 .AND. nrot /= 4 .AND. nrot /= 6 .AND. &
nrot /= 8 .AND. nrot /=12 .AND. nrot /=24 ) CALL errore('set_sym_bl',&
'wrong number of symmetries! Use standard orientations for axis',nrot)
!
! set the inversion symmetry ( Bravais lattices have always inversion
! symmetry )
!
DO irot = 1, nrot
DO kpol = 1,3
DO jpol = 1,3
s(kpol,jpol,irot+nrot) = -s(kpol,jpol,irot)
sname(irot+nrot) = s0name(imat(irot)+32)
ENDDO
ENDDO
ENDDO
nrot = 2*nrot
! This happens for instance for an hexagonal lattice with one axis
! oriented at 15 degrees from the x axis, the opther along (-1,1,0)
IF ( .not. is_group ( nrot ) ) THEN
CALL errore ('set_sym_bl', &
'Symmetry group not a group! Use standard orientations for axis',1)
ENDIF
!
RETURN
!
************************************************************************************
Best,
Ali
Date: Fri, 8 Feb 2013 16:31:48 +0100
From: maurofrancesco.sgroi at gmail.com
To: pw_forum at pwscf.org
Subject: [Pw_forum] Error with neb.x
Dear all,
sorry for disturbing but I cannot find a solution in the mailing list.
I'm trying to use neb.x to simulate the diffusion of a F vacancy in a LiF crystal. The run calculates well the first two images and then exit at the third with the error:
Error in routine set_sym_bl (1):
Symmetry group not a group! Use standard orientations for axis
How can I fix this problem?
My input is reported below.
Thanks a lot and best regards,
Mauro Sgroi.
Centro Ricerche FIAT
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 200,
ds = 1.D0,
opt_scheme = "broyden2",
num_of_images = 9,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "no-CI",
path_thr = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
pseudo_dir='/usr2/sgroi/DATABASE/ESPRESSO',
prefix='lif',
outdir='./data',
wf_collect=.false.,
disk_io='none',
/
&SYSTEM
ibrav=0,
celldm(1)=15.393
nat=63,
ntyp=2,
ecutwfc=30,
ecutrho=360,
nbnd=160,
tot_charge=+1,
occupations='smearing',
degauss=0.01
/
&ELECTRONS
conv_thr=1.0d-8,
mixing_beta=0.7,
electron_maxstep=250
/
ATOMIC_SPECIES
Li 6.941 Li.pbe-s-van_ak.UPF
F 18.99843 F.pbe-n-van.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { alat }
Li 0.0 0.0 0.0 0 0 0
Li 0.0 0.0 0.50 0 0 0
Li 0.0 0.50 0.0 0 0 0
Li 0.0 0.50 0.50 1 1 1
Li 0.50 0.0 0.0 0 0 0
Li 0.50 0.0 0.50 1 1 1
Li 0.50 0.50 0.0 0 0 0
Li 0.50 0.50 0.50 1 1 1
Li 0.0 0.25 0.25 0 0 0
Li 0.0 0.25 0.75 0 0 0
Li 0.0 0.75 0.25 1 1 1
Li 0.0 0.75 0.75 1 1 1
Li 0.50 0.25 0.25 1 1 1
Li 0.50 0.25 0.75 1 1 1
Li 0.50 0.75 0.25 0 0 0
Li 0.50 0.75 0.75 0 0 0
Li 0.25 0.0 0.25 0 0 0
Li 0.25 0.0 0.75 0 0 0
Li 0.25 0.50 0.25 1 1 1
Li 0.25 0.50 0.75 1 1 1
Li 0.75 0.0 0.25 1 1 1
Li 0.75 0.0 0.75 1 1 1
Li 0.75 0.50 0.25 0 0 0
Li 0.75 0.50 0.75 0 0 0
Li 0.25 0.25 0.0 0 0 0
Li 0.25 0.25 0.50 1 1 1
Li 0.25 0.75 0.0 0 0 0
Li 0.25 0.75 0.50 1 1 1
Li 0.75 0.25 0.0 0 0 0
Li 0.75 0.25 0.50 1 1 1
Li 0.75 0.75 0.0 0 0 0
Li 0.75 0.75 0.50 0 0 0
F 0.25 0.25 0.25 1 1 1
F 0.25 0.25 0.75 1 1 1
F 0.25 0.75 0.25 1 1 1
F 0.25 0.75 0.75 1 1 1
F 0.75 0.25 0.25 1 1 1
F 0.75 0.25 0.75 1 1 1
F 0.75 0.75 0.25 0 0 0
F 0.75 0.75 0.75 0 0 0
F 0.25 0.50 0.0 0 0 0
F 0.25 0.0 0.50 0 0 0
F 0.25 0.0 0.0 0 0 0
F 0.75 0.50 0.50 0 0 0
F 0.75 0.50 0.0 0 0 0
F 0.75 0.0 0.50 1 1 1
F 0.75 0.0 0.0 0 0 0
F 0.50 0.25 0.50 0 0 0
F 0.50 0.25 0.0 0 0 0
F 0.50 0.75 0.50 0 0 0
F 0.50 0.75 0.0 0 0 0
F 0.0 0.25 0.50 0 0 0
F 0.0 0.25 0.0 0 0 0
F 0.0 0.75 0.50 1 1 1
F 0.0 0.75 0.0 0 0 0
F 0.50 0.50 0.25 1 1 1
F 0.50 0.50 0.75 1 1 1
F 0.50 0.0 0.25 1 1 1
F 0.50 0.0 0.75 1 1 1
F 0.0 0.50 0.25 1 1 1
F 0.0 0.50 0.75 1 1 1
F 0.0 0.0 0.25 0 0 0
F 0.0 0.0 0.75 0 0 0
LAST_IMAGE
ATOMIC_POSITIONS { alat }
Li 0.0 0.0 0.0 0 0 0
Li 0.0 0.0 0.50 0 0 0
Li 0.0 0.50 0.0 0 0 0
Li 0.0 0.50 0.50 1 1 1
Li 0.50 0.0 0.0 0 0 0
Li 0.50 0.0 0.50 1 1 1
Li 0.50 0.50 0.0 0 0 0
Li 0.50 0.50 0.50 1 1 1
Li 0.0 0.25 0.25 0 0 0
Li 0.0 0.25 0.75 0 0 0
Li 0.0 0.75 0.25 1 1 1
Li 0.0 0.75 0.75 1 1 1
Li 0.50 0.25 0.25 1 1 1
Li 0.50 0.25 0.75 1 1 1
Li 0.50 0.75 0.25 0 0 0
Li 0.50 0.75 0.75 0 0 0
Li 0.25 0.0 0.25 0 0 0
Li 0.25 0.0 0.75 0 0 0
Li 0.25 0.50 0.25 1 1 1
Li 0.25 0.50 0.75 1 1 1
Li 0.75 0.0 0.25 1 1 1
Li 0.75 0.0 0.75 1 1 1
Li 0.75 0.50 0.25 0 0 0
Li 0.75 0.50 0.75 0 0 0
Li 0.25 0.25 0.0 0 0 0
Li 0.25 0.25 0.50 1 1 1
Li 0.25 0.75 0.0 0 0 0
Li 0.25 0.75 0.50 1 1 1
Li 0.75 0.25 0.0 0 0 0
Li 0.75 0.25 0.50 1 1 1
Li 0.75 0.75 0.0 0 0 0
Li 0.75 0.75 0.50 0 0 0
F 0.25 0.25 0.25 1 1 1
F 0.25 0.25 0.75 1 1 1
F 0.25 0.75 0.25 1 1 1
F 0.25 0.75 0.75 1 1 1
F 0.75 0.25 0.25 1 1 1
F 0.75 0.25 0.75 1 1 1
F 0.75 0.75 0.25 0 0 0
F 0.75 0.75 0.75 0 0 0
F 0.25 0.50 0.0 0 0 0
F 0.25 0.0 0.50 0 0 0
F 0.25 0.0 0.0 0 0 0
F 0.75 0.50 0.50 0 0 0
F 0.75 0.50 0.0 0 0 0
F 0.75 0.0 0.50 1 1 1
F 0.75 0.0 0.0 0 0 0
F 0.25 0.5 0.50 0 0 0
F 0.50 0.25 0.0 0 0 0
F 0.50 0.75 0.50 0 0 0
F 0.50 0.75 0.0 0 0 0
F 0.0 0.25 0.50 0 0 0
F 0.0 0.25 0.0 0 0 0
F 0.0 0.75 0.50 1 1 1
F 0.0 0.75 0.0 0 0 0
F 0.50 0.50 0.25 1 1 1
F 0.50 0.50 0.75 1 1 1
F 0.50 0.0 0.25 1 1 1
F 0.50 0.0 0.75 1 1 1
F 0.0 0.50 0.25 1 1 1
F 0.0 0.50 0.75 1 1 1
F 0.0 0.0 0.25 0 0 0
F 0.0 0.0 0.75 0 0 0
END_POSITIONS
K_POINTS {gamma}
CELL_PARAMETERS {alat}
1 0 0
0 1 0
0 0 1
END_ENGINE_INPUT
END
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