The process gets terminated by itself. May be due to long time it takes. Can it be because of large cutoff and large kpoints?
On Thu, 9 Jan 2020, 5:44 pm Paolo Giannozzi, <[email protected]> wrote: > On Thu, Jan 9, 2020 at 10:45 AM Pooja Vyas <[email protected]> > wrote: > > But the iteration does not start and the calculation doesn't proceed and >> gets stuck at the following point: >> > > the calculation proceeds, if you have enough memory: > > Estimated total dynamical RAM > 31.02 GB >> > > but it takes time. With your k-point grid and cutoff, on 8 processors, > something in the order of 10' before the first iteration starts, 15' more > for the first iteration. > > Paolo > > Check: negative core charge= -0.000001 > > Initial potential from superposition of free atoms > > starting charge 511.82530, renormalised to 512.00000 > > negative rho (up, down): 5.921E-03 0.000E+00 > Starting wfcs are 448 randomized atomic wfcs > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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