Dear forum's members, I checked the example about the ESM_calculation of H2O. It is an example of the QE program (ESM_example). FIrst of all I did scf calculation for H2O with no ESM (file H2O.noesm.in). Calculation was succesfull. After that I tried to run the scf calculation for H2O with esm pb1 (vacuum-slab-vacuum. file H2O.bc1.in). I was suprised but execution was aborted. Maybe someone faced the same difficulty in ESM calculating? The *.in and *.out files are attached.
-- Best wishes, Olga Sedelnikova -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131112/90cdae10/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: H2O.noesm.in Type: application/octet-stream Size: 755 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131112/90cdae10/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: H2O.noesm.in.out Type: application/octet-stream Size: 21915 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131112/90cdae10/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: H2O.pbc1.in Type: application/octet-stream Size: 754 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131112/90cdae10/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: H2O.pbc1.in.out Type: application/octet-stream Size: 6001 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131112/90cdae10/attachment-0003.obj
