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Maxim Arsent'ev

how to upload pseudopotential file (pawps)

Hello! I want to upload a pseudopotential file (paw). Is it possible?

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    Benjamin P Haley

    This is not currently possible. We have a set of LDA pseudopotential files for most elements and a (smaller) set of GGA pseudopotentials that are selected automatically. We could add this feature if it would be useful to the community. You can submit a wish at the abinit wish list https://nanohub.org/resources/ABINIT/wishlist to get community votes.

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      Corsin Battaglia

      Hi Benjamin I am back to abinit after a long break of almost 4 years. I am considering to run my calculations on nanohub. Good job with the GUI :) Could you indicate to me, which pseudopotentials from the abinit homepage http://www.abinit.org/downloads/psp-links are accessible through nanohub. I tried the MPI feature, but seem to end up in a waiting queue. Could you comment on how abinit handles computationnally more intensive jobs on nanohub. Thanks in advance. Corsin

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        Benjamin P Haley

        Hi Corsin, I apologize for the long delay. I did not see your response until today, Dec 13. Here is a list of pseudopotentials available in the nanoHUB version of the tool. LDA: 01h.pspnc 13al.pspnc 26fe.pspnc 38sr.pspnc 52te.pspnc 76os.pspnc 02he.pspnc 14si.pspnc 27co.pspnc 39y.pspnc 53i.pspnc 77ir.pspnc 03li.pspnc 15p.pspnc 28ni.pspnc 40zr.pspnc 54xe.pspnc 78pt.pspnc 04be.pspnc 16s.pspnc 29cu.pspnc 42mo.pspnc 55cs.pspnc 79au.pspnc 05b.pspnc 17cl.pspnc 30zn.pspnc 43tc.pspnc 56ba.pspnc 80hg.pspnc 06c.pspnc 18ar.pspnc 31ga.pspnc 44ru.pspnc 57la.pspnc 81tl.pspnc 07n.pspnc 19k.pspnc 32ge.pspnc 45rh.pspnc 58ce.pspnc 82pb.pspnc 08o.pspnc 20ca.pspnc 33as.pspnc 46pd.pspnc 70yb.pspnc 09f.pspnc 21sc.pspnc 34se.pspnc 47ag.pspnc 72hf.pspnc 10ne.pspnc 22ti.pspnc 35br.pspnc 48cd.pspnc 73ta.pspnc 11na.pspnc 23v.pspnc 36kr.pspnc 50sn.pspnc 74w.pspnc 12mg.pspnc 25mn.pspnc 37rb.pspnc 51sb.pspnc 75re.pspnc GGA: 01h.pspnc 109mt.pspnc 26fe.pspnc 43tc.pspnc 62sm.pspnc 84po.pspnc 02he.pspnc 10ne.pspnc 27co.pspnc 44ru.pspnc 64gd.pspnc 85at.pspnc 03li.pspnc 11na.pspnc 28ni.pspnc 45rh.pspnc 68er.pspnc 86rn.pspnc 04be.pspnc 12mg.pspnc 29cu.pspnc 46pd.pspnc 69tm.pspnc 87fr.pspnc 05b.pspnc 13al.pspnc 30zn.pspnc 47ag.pspnc 70yb.pspnc 88ra.pspnc 06c.pspnc 14si.pspnc 31ga.pspnc 48cd.pspnc 71lu.pspnc 89ac.pspnc 07n.pspnc 15p.pspnc 32ge.pspnc 49in.pspnc 72hf.pspnc 91pa.pspnc 08o.pspnc 16s.pspnc 33as.pspnc 50sn.pspnc 73ta.pspnc 92u.pspnc 09f.pspnc 17cl.pspnc 34se.pspnc 51sb.pspnc 74w.pspnc 93np.pspnc 100fm.pspnc 18ar.pspnc 35br.pspnc 52te.pspnc 75re.pspnc 95am.pspnc 101md.pspnc 19k.pspnc 36kr.pspnc 53i.pspnc 76os.pspnc 96cm.pspnc 103lr.pspnc 20ca.pspnc 37rb.pspnc 54xe.pspnc 77ir.pspnc 97bk.pspnc 104rf.pspnc 21sc.pspnc 38sr.pspnc 55cs.pspnc 78pt.pspnc 98cf.pspnc 105db.pspnc 22ti.pspnc 39y.pspnc 56ba.pspnc 79au.pspnc 99es.pspnc 106sg.pspnc 23v.pspnc 40zr.pspnc 58ce.pspnc 80hg.pspnc 107bh.pspnc 24cr.pspnc 41nb.pspnc 60nd.pspnc 81tl.pspnc 108hs.pspnc 25mn.pspnc 42mo.pspnc 61pm.pspnc 83bi.pspnc I’m not sure why some elements are present and others are not. We can add elements as needed. Parallel jobs will always wind up in a queue, but they should not sit for more than a few minutes before starting. If this does not happen, please file a support ticket with the session number so we can check the system. Most of the jobs go to local cluster machines here at Purdue, so we can talk to the admins if jobs are hanging.

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