On 5/15/23 13:20, Dipta Suryya Mahanta wrote:
the attachments in the second mail are of 96 atoms in which the error is there in the 'fes2.bands.out' file.
1. there is no error in fes2.bands.out: the messages "c_bands: 3 eigenvalues not converged" are not necessarily a sign of error 2. the cutoffs in fes2.scf.in and fes2.bands.in differ Paolo
On Sat, May 13, 2023 at 1:40 PM Paolo Giannozzi <[email protected] <mailto:[email protected]>> wrote:On 12/05/2023 10:40, Dipta Suryya Mahanta via users wrote: > Please ignore the previous attachments, these are the proper > attachments. they aren't any more informative than the previous ones: the output of the band calculations is incomplete and no error message is reported. They aren't any more correct either: ALL data of a band calculation should be EXACTLY the same as for the previous scf run, EXCEPT a few ones: number of bands, list of k-points, type of calculation, convergence threshold. Note that a band calculations does not take much less time per k-point than the scf calculation. You have 75 k-points in the band calculation, 4 in the scf calculation, expect that the band calculatiopn takes 10 to 20 times more than the scf one. Paolo > Apologies for the inconvenience caused. > Regards, > Dipta > > > On Thu, May 11, 2023 at 4:13 PM Dipta Suryya Mahanta > <[email protected] <mailto:[email protected]> <mailto:[email protected] <mailto:[email protected]>>> wrote: > > Hello Everyone, > *This has been almost 3 months since I'm stuck at one error only! > *With 12 atoms (one unit cell) of FeS2, the bands calculation runs > good, but with 96 atoms, it shows the following error EVERYTIME: > (1st scf, then bands calculation) > bands output: > > .... > Band Structure Calculation > Davidson diagonalization with overlap > c_bands: 5 eigenvalues not converged > c_bands: 4 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 4 eigenvalues not converged > ........ > After this, the program doesn't calculate the band structure even if > it shows JOB DONE. The faulty band structure is attached herewith. I > have also given all the inputs and output files. > > KINDLY PLEASE help me or enlighten me to solve this error. I will be > greatly indebted to you. Thank you. > > *Regards,* > Dipta S Mahanta > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C2da57d9da6894d0cd5bc08db55369035%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638197465098804582%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=aD%2B5iEtWNgjyNdNWDR9WTvOCnvLE0qNc4CnFni1K68g%3D&reserved=0>) > users mailing list [email protected] <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C2da57d9da6894d0cd5bc08db55369035%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638197465098804582%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=P7rgYYNOLVr8tco1gr%2Fiq9V1ttCcE0NOQCR%2FQqoTMp4%3D&reserved=0>-- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
-- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
