[QE-users] pw error

[Sansotta, Stefano]

Dear PWSCF users,


I have installed QE version 6.4 in parallel using the following list of compilers:



MPIF90         = mpif90
F90           = ifort
CC             = gcc
F77            = ifort

When I run a simple vc-relax simulation at the end of the simulation,  I get the following error:

     highest occupied level (ev):    16.8328

!    total energy              =    -674.01889423 Ry
     Harris-Foulkes estimate   =    -674.01889456 Ry
     estimated scf accuracy    <       0.00000034 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -318.62056763 Ry
     hartree contribution      =     199.01850982 Ry
     xc contribution           =      -4.61748527 Ry
     ewald contribution        =    -549.79935115 Ry

     convergence has been achieved in  44 iterations

mkdir fail: [2] No such file or directory

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine create_directory (1):
     unable to create directory /lxfs/bctc/bctc47/QE/Barium/0H2O/Save/Ba0H2O.save/
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine create_directory (1):
     unable to create directory /lxfs/bctc/bctc47/QE/Barium/0H2O/Save/Ba0H2O.save/
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


I tried to create the folder before starting the simulation but I get the same error.
I checked some other post and I think it is caused by the library "wrappers.f90"
Is there anyone that can help me?


I would like to thank you in advance for your help. If you need more details about the installation or the input file please let me know.

Best Regards,

Stefano









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