[Pw_forum] scf

H.Y Geoffrey Tse geoffrey.tse at pku.edu.cn
Mon Jun 8 11:15:39 CEST 2015

Dear all,

I have trouble, running a simulation with 156 atoms.
The calculation just stopped without going further at this point


[0] MPI startup(): shm data transfer mode
     Message from routine get_command_line:
     unexpected argument # 2     :-inp

     Program PWSCF v.5.1.1 starts on  7Jun2015 at 16:26:14

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
      Auxiliary wavefunctions      8432.10 Mb     (  222825, 2480)
        Each subspace H/S matrix       93.85 Mb     (    2480, 2480)
        Each <psi_i|beta_j> matrix     16.23 Mb     (    1716,  620)
        Arrays for rho mixing         675.00 Mb     ( 3686400,   12)

     Initial potential from superposition of free atoms

     starting charge  671.89171, renormalised to  672.00000
     Starting wfc are random


can someone shed the light on this?
I enclose the file input here.

Best Regards,
Geoffrey Tse
Peking University, China
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