1) Did you use the P4/m cell it reduces to? 2) Volume relaxation is silly for a nanotube. The only parameter that can be varied is the c-axis. 3) As said before, changing the in1 file seemed to help for lapw1, but was the source of the lapw2 problem. 4) Did you ever look at the structure? Almost certainly not, as you have put Ti on the outside so your chemical composition is not close to TiC!
Wien2k frequently won't solve for unreasonable models. You need to think/work more on a reasonable model. Probably start by generating a (flat) single layer with the right chemical composition -- you need to work this out. On Sun, Feb 16, 2020 at 10:41 AM hajar.nejatip...@yahoo.com < hajar.nejatip...@yahoo.com> wrote: > Dear Peter Blaha and Laurence Marks > > thank you so much for your help. > > (1) I structed my structure in this way: by using of lattice > parameter of Ti2C layer the diameter of nanotube was be determined. C > and Ti atoms were located on their site by the polar coordinates. the > atoms located on coaxial cylinders. > > > please consider that removing of the energy parameter was one of the > changes that i used to > solve the problem. > > (2) at first i got an lapw1 error > Error in Parallel LAPW1 > ** LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020 > ** check ERROR FILES! > 'SELECT' - no energy limits found for atom 7 L= 0 > 'SELECT' - E-bottom -2.20384 E-top -200.00000 > > then i changed RMT, L max=12, energy parameter (e.g -1.2 , -1.3, 1.2...) > (one of these changes or all of them simultaneously) ,these changes > usually solved LAPW1 error, even it got me an total energy e.g for > -10 volume reduction percentage but after several scf LAPW2 error > appeared > > 'LAPW2' - semicore band-ranges too large, ghostbands ? > ** testerror: Error in Parallel LAPW2 > > or error in parallel lapw2 > > 'l2main' - QTL-B.GT.15., Ghostbands, check scf files > > lapw2.def failed > > and frequently i changed case.in1 and RMTs and received lapw1 and lapw2 > errors. > > (3)I received the lapw1 error at the first cycle. after the changes it was > solved (as mentioned in (1)). > (4) it was mpi-parallel. > (5) RKM =5. > (6) k point = 1*1*12 > (7) I wanted to optimize volume then c/a. > (8) volume optimization for less reduction percentages e.g -5, 0, > > _______________________________________________ > 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=yGRu3u9msf8FgDqQWPXljBeKeJUr3StJBo0TMqyC9WQ&s=kDSEv4HOeojqVyR8M3e3ktDFN7_fG-LOQdU0jDQd-2I&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=yGRu3u9msf8FgDqQWPXljBeKeJUr3StJBo0TMqyC9WQ&s=FPn5irJsR35QqfM_nF84_2XSgiOtoMKdzmfSoXqfRJY&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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