[Pw_forum] Running ph.x using the grid method

[Davide Sangalli]

Dear developers,
I'm running ph.x in parallel using the grid technique, following the
example "PHonon/examples/GRID_example/run_example_2". ph.x 6.0 from CINECA
(module load qe/6.0_knl)

If I run (as in the example) keeping the same outdir, at all the even q
points I get the output:
     Self-consistent Calculation
     End of self-consistent calculation
     No convergence has been achieved
and no  iteration is performed. The odd k-points just work fine.


If I run changing each time the outdir it works just fine.
In this second case I also do, before each run of ph.x:

    mkdir -p \${PH_PATH}/\${iq}
    cp -r \${PH_PATH}/\${PREFIX}.* \${PH_PATH}/\${iq}
    mkdir -p \${PH_PATH}/\${iq}/_ph0/\${PREFIX}.phsave
    cp -r \${PH_PATH}/_ph0/\${PREFIX}.phsave/*
\${PH_PATH}/\${iq}/_ph0/\${PREFIX}.phsave


Any guess of what is happening ?
Attached the input and output files for the two cases (one for each q
point).

Best,
D.



Davide Sangalli, PhD
CNR-ISM, UOS di Montelibretti and MaX Centre
http://www.ism.cnr.it/en/
http://www.max-center.eu/
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