[Pw_forum] atomic position problem with ibrav=1

[Lorenzo Paulatto]

Hello, it is a funny bug in how the mathematical expression in input are
evaluated. In your atomic positions you have some tabs miced up with the
spaces in the places I have marked with <HERE>:
Sn    0     0     0
Sn    1/2   1/2   0
Sn    0     1/2   1/2
Sn    1/2   0 <HERE> 1/2
S     1/2   1/2   1/2
S     0     0 <HERE> 1/2
S     1/2     0   0
S     0     1/2   0

The code thinks that the atomic position is just the tan and crashes. As a
workaround, just remove the tab caracter, I'll try to find a fix when I
have a bit of time!


Thank you for reporting

On 13 September 2016 at 12:21, Elad Segev <eladsege at post.bgu.ac.il> wrote:

> Dear QE users and developers,
>
> I ran this SCF calc:
>
>  &control
>     calculation='scf'
>     prefix='SnS888vc',
>     pseudo_dir = '$PSEUDO_DIR/',
> outdir='.'  ,
> tstress = .true. ,
>     tprnfor = .true. ,
>     wf_collect=.true.
>  /
>  &system
>     ibrav = 1, celldm(1) =11.075691644904, nat= 8, ntyp= 2,
>     ecutwfc = 75.0
>  /
>  &electrons
>     diagonalization='david'
>     conv_thr = 1.0e-8
>     mixing_beta = 0.7
>  /
>  &ions
>     ion_dynamics= 'bfgs'
>  /
>  &cell
>     cell_dynamics= 'bfgs'
>  /
> ATOMIC_SPECIES
>  Sn 118.71 Sn.pbe-hgh.UPF
>  S 32.066 S.pbe-hgh.UPF
> ATOMIC_POSITIONS (alat)
> Sn    0     0     0
> Sn    1/2   1/2   0
> Sn    0     1/2   1/2
> Sn    1/2   0  1/2
> S     1/2   1/2   1/2
> S     0     0  1/2
> S     1/2     0   0
> S     0     1/2   0
> K_POINTS (automatic)
>  16 16 16 0 0 0
>
> It crashed with the following error:
>
> [eval_infix.c] A parsing error occurred
> helper string:
>           1/2
> error code:
> Error: invalid token:
>
> [eval_infix.c] A parsing error occurred
> helper string:
>           1/2
> error code:
> Error: invalid token:
>
> I don't understand what is the problem,
> Thanks in advance,
>
> Elad Segev, Ph.D candidate
> IKI for nanoscale science and technology
> Israel
>
>
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>



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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