[Pw_forum] Error with neb.x

Mauro Sgroi maurofrancesco.sgroi at gmail.com
Mon Feb 11 08:22:33 CET 2013


Dear Ali,
thanks a lot for the warning I will select carefully pseudopotentials for
the future!
Best regards,
Mauro.

2013/2/8 Ali KACHMAR <kachmar_ali at hotmail.fr>

>  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
>
>
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