Dear Sir, The problem is solved. I have run everything in a fresh directory & it is running fine. Thanks for your help :)
with regards, On Sun, 9 Feb 2020 at 18:30, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Sir, > > I have done V-optimization and c/a optimization of Li doped > SnS2 prior to force minimization and both the calculation ran fine. > However, with the structure with optimize lattice parameters when fed for > force minimization, the error occurred during x kgen. > > Surprisingly if I copy some structure from earlier simulation regarding V > or c/a optimization in the same directory, the simulation fails to run. I > have deleted the directory and ran everything fresh, but still the error > occurs. The optimize lattice parameter for Li doped SnS2 was come as ; > a=b=3.7918 A & c= 6.72964 A > > Looking forward to your suggestions. > > with regards, > > > On Sun, 9 Feb 2020 at 18:19, Laurence Marks <laurence.ma...@gmail.com> > wrote: > >> Don't restart your computer for this! >> >> The message is clear, kgen failed probably due to incorrect input. >> However, kgen is not used during force minimization. What were you actually >> doing when this error occurred? >> >> _____ >> 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 Sun, Feb 9, 2020, 04:46 shamik chakrabarti <shamik15041...@gmail.com> >> wrote: >> >>> Dear Wien2k users, >>> I have encountered an error during force >>> minimization of Li doped SnS2. The error is following; >>> >>> Segmentation fault >>> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w >>> error: command /usr/local/Wien2k/kgen kgen.def failed >>> >>> I have searched in the mailing list and it is found that at one time the >>> same error has been faced by an user and the problem was solved by >>> restarting the PC. Is that the only solution or there are other options? >>> >>> There are no error files created. >>> >>> Any response is eagerly awaited. >>> >>> with regards, >>> >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> _______________________________________________ >>> 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=nyioN_fPspvMpBQAfDjaL9jWgTGKRuHrzZtSULnOSi4&s=wyHDqxSSpNsJ1Zj1vwJFFOKhrMBi6N07jIQjGnxpR7U&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=nyioN_fPspvMpBQAfDjaL9jWgTGKRuHrzZtSULnOSi4&s=_hJzRpX1JtkFU724v1nNGWmqS5UK02nljAaHnZr1lbY&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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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