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 <[email protected]> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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