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This repository has been archived by the owner on Feb 22, 2020. It is now read-only.

Errors with parse file #6

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VictorPulzz opened this issue Feb 21, 2020 · 1 comment
Open

Errors with parse file #6

VictorPulzz opened this issue Feb 21, 2020 · 1 comment

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@VictorPulzz
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This content in my espresso.pwi file
&CONTROL tstress = .false. tprnfor = .false. prefix = 'pwscf' calculation = 'scf' verbosity = 'low' nstep = 500 / &SYSTEM !nbnd = 1500 tot_charge = 1.0 !nbnd = 900 ecutwfc = 47.0 ecutrho = 323.0 nosym_evc = .true. occupations = 'smearing' degauss = 0.0002 smearing = 'gaussian' ntyp = 3 nat = 4 ibrav = 0 / &ELECTRONS electron_maxstep = 500 scf_must_converge = .true. mixing_mode = 'plain' conv_thr = 1.0d-7 !startingpot = 'file' !startingwfc = 'file' / &IONS / &CELL / ATOMIC_SPECIES Cuh 63.546 Cuh.pbeVVS.UPF Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF Al 26.9815385 Al.pbe-nl-rrkjus_psl.1.0.0.UPF K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS angstrom 14.0000000000000 0.00000000000000 0.00000000000000 0.00000000000000 14.0000000000000 0.00000000000000 0.00000000000000 0.00000000000000 14.0000000000000 ATOMIC_POSITIONS angstrom Si 14.683619341 11.831562542 3.547137161 Si 14.789274020 3.590366359 4.174226181 O 6.879276007 6.347356871 4.182537349 O 15.166903788 3.787248527 5.748084828

But I get the error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from card_atomic_positions : error # 2
ATOMIC_SPECIES must be present before
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I think you need improve parser file. Plz

@maxhutch
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This repository is deprecated. Could you use the official repository https://github.com/QEF/q-e ?

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