[Pw_forum] How to handle the i/o error in davcio problem in NEB calculations

[ABDULRAFIU RAJI]

Dear fellow Pwscf users,

I was using the QE vers.3.2.3 (parallel) to do NEB calculations. At the 11th iterations, and while relaxing the 4th image, it suddenly stopped with the following error message:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Also, "restart_mode = restart" in my input file, since the calculation had earlier stopped  because the CPU time was over. I observed that similar problem was reported on this forum, and the response (by Carlo Sbraccia) was that the files in '$outdir' directory should be removed since the restart file for neb calculations is that with '.path' extension in the working directory. I implemented Carlo's suggestions and removed all the files in the scratch directory with prefixes of my calculations, and the program was then restarted. But on getting to 4th image, while carrying out the 12th iterations, it stopped again, displaying the similar error message as quoted above. Can anyone please advise on what I must do next?

Thank you very much.


Abdulrafiu Tunde Raji,
Dept. of Physics,
University of Cape Town,
Rondebosch 7701,
Cape Town,
South Africa.


Raji Abdulrafiu Tunde,
Department of Physics,
University of Cape Town (RW James Bld.),Private Bag X3,
Rondebosch 7701,
Cape Town. South Africa.

Office number : Rm. 522
Cell:  +27722668228
Fax:   +27216503342