Dear all, I have trouble, running a simulation with 156 atoms. The calculation just stopped without going further at this point
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[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
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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
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can someone shed the light on this?
I enclose the file input here.
Best Regards,
Geoffrey Tse
Peking University, China
scf.in
Description: Binary data
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