Case.inm is always present -- without it you could never run any scf iteration.
Case.inM is automatically created whenever running run*** -min or min_lapw. (In general run*** -min is faster.) "x pairhess" creates case.inM. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Tue, Jul 23, 2019, 17:57 Luc Fruchter <luc.fruch...@u-psud.fr> wrote: > With Wien2k 19.1 version, latest Intel ifort compiler (2019.4) and > latest Ubuntu (18.04.2): > > with an old case from 18.2 version, I initialized again the case (using > w2web) and, using mini.position from the w2web interface, tried to > vizualize the case.inm file from the w2web link. This provided the > case.inm used for mixer (which I never met before using 18.2 version), > while the case.inM for mini was an empty file. > > I tried with other simple cases (for which I could quickly converge a > scf with the 19.1 version): this time mini procedure provided the empty > case.inM file. > > Finally - I do not know how - I managed to edit the regular case.inM for > mini for the first case, and it seems to run nicely since then. > > I am sorry this sounds confused, but there seems to be a curious > situation with these .inm / .inM files, which I never encountered with > previous versions. > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=ti5WDGTwXx-u2RKMco9-PvuxAfLXG5MjL18AWt1EvJ4&s=8dAFVAkafa1kVvczF28003H7R2raYcFuoEhmJ4jtxkU&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=ti5WDGTwXx-u2RKMco9-PvuxAfLXG5MjL18AWt1EvJ4&s=l24DnfP6KC_Z-pC-GBBb8w9FGQVz0S_BpnbIAiUCA84&e= >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html