[Pw_forum] Error with neb.x
Ali KACHMAR
kachmar_ali at hotmail.fr
Fri Feb 8 18:57:44 CET 2013
Dear Mauro,
My reply is going to be only a warning about your Fluor pseudopotential and not related to the error you get in case you get your pseudo from QE-website. There was a cdiaghg error reported in January about those pseudopotentials
(C 12.011 C.pbe-van_bm.UPF,
F 18.998 F.pbe-n-van.UPF,
H 1.00794 H.pbe-van_bm.UPF).
and below is Paolo's reply regarding the error reported:
> From: giannozz at democritos.it
> Date: Tue, 8 Jan 2013 11:44:56 +0100
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] troubleshooting cdiaghg-have checked faq
> - pseudopotentials are not so good
> Unfortunately the latter case seems to be the relevant one here
For sure, we did not know exactly which one of them was not good and I don't know if the Fluor pseudo is good or not. Thus, at least one of (C.pbe-van_bm.UPF, H.pbe-van_bm.UPF) is not good!!!
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
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130208/fc76fb07/attachment.html>
More information about the users
mailing list