[Pw_forum] Input error?

[GAO Zhe]

The possibilities I guessed:
1, Do you have authority to access that directory?
2, Do you have enough HDD space for the wavefunction file?
3, How about cleaning the directory /home/.../exec/ and re-running the task?


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



At 2012-07-19 05:05:13,"Pedro Augusto F. P. Moreira" <pmoreira at ifi.unicamp.br> wrote:
>  Dear all,
>
>  I am trying  to pw.x, but the following error happens:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from diropn : error #        10
>      error opening /home/pedro/Documentos/espresso-5.0/exec/h2o.wfc1
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  I imagine that the pw.x should open the wcf1 file. Am I rigth? Can 
>anyone say why this error is happening? I managed to run the same 
>simulation, but with an isolated molecule. My input follows below.
>
>  Thanks,
>
>  Pedro
>
>-- 
>Pedro Moreira
>
>IFGW - Unicamp - Brazil
>
>#########################################################
>&control
>calculation='relax',
>restart_mode='from_scratch',
>pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',
>outdir='/home/pedro/Documentos/espresso-5.0/exec',
>prefix='h2o',
>tprnfor = .true.,
>nstep = 1,
>/
>&system
>ibrav = 0,
>nat = 1080, ntyp = 2,
>ecutwfc = 70.0, ecutrho = 850.0,
>/
>&electrons
>electron_maxstep = 500,
>/
>&ions
>/
>ATOMIC_SPECIES
>H 1.00790 H.blyp-van_ak.UPF
>O 15.9994 O.blyp-van_ak.UPF
>CELL_PARAMETERS angstrom
>22.15 0.000 0.000
>0.000 23.02 0.000
>0.000 0.000 21.55
>K_POINTS crystal
>1
>0.00000000 0.00000000 0.00000000 1.000000e+00
>ATOMIC_POSITIONS angstrom
>
>1080 atoms
>######################################################
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