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aradi / SCPC-Method

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Killed at SCPC Cycle 1 #11

Closed boyguyue closed 1 year ago

boyguyue commented 1 year ago

Dear developer: I am trying the TiO2 example. However, the task will be killed directly in SCPC Cycle1 of SCPC step. test.zip My input file and error file are in the attachment. How can I solve this problem? Many Thanks!

Yue Gu

isobestico commented 1 year ago

Is it OK ?

mpirun /share/apps/vasp/ips2018/u4/6.2.1-scpc/bin/vasp_gam > vasp.out

How could mpirun know the number of core from slurm ? Or you use srun or you need to run mpirun -n no ?

And please contact me at the of Univ Lorraine email to get the last stable version. Revision 6 has some issues for large dielectric value. The actual version is 7.0.

<<<< SELF-CONSISTENT POTENTIAL CORRECTION - SCPC >>>>
release: vasp(6.2) scpc(rev6)

Furthermore, I am not sure but I think there is an issue compatibility between the new release of DL_MG (4.0.0.rc1) and SCPC. You should use the an older version. Contacting me by email I should send you the version that was working with SCPC