[Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

[Mofrad, Amir Mehdi (MU-Student)]

To whom it may concern,


I am a new user to Quantum Espresso and I am willing to do some DFT calculations and vibrational frequency calculations on zeolite (which has a crystalline structure). When I run my Pw file I got the following error. I looked for the error everywhere on the internet and I was not able to solve it. I should say that my operating system is Linux and I could run all the examples of QE that have come with the installation. I also provide my input file below.



ERROR:


 task #         0
     from  read_namelists  : error #      5010
      reading namelist control





INPUT FILE :


&control
  calculation='scf',
  prefix='sod',
  verbosity='high',
  pseudo_dir='../../pseudo',
  outdir='./',
/

&system
  ibrav=1
  ntype=2
  nat=3
  a=8.848
  ecutwfc=20
/

&electrons
  mixing_beta=0.7
/


ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
O  16.00 O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {crystal}
Si 0.25 0.0 0.5
Si 0.25 0.5 0.0
O 0.1366 0.4338 0.1490

K_POINTS
6 6 6 1 1 1



I would really appreciate it if you would help me.


Best regards,



Amir M. Mofrad

Graduate Research Assistant

Chemical Engineering Department

University of Missouri
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