Dear Paolo, Thank you very much. I learn a lot from your reply. So is there any way I can solve this problem? Or I can only change to another computer with bigger memory? Thanks a lot!
Best regards, Hongsheng 2017-02-03 9:29 GMT+01:00 Paolo Giannozzi <[email protected]>: > SCF convergency is first reached without the exact-exchange part; then > further SCF cycles are performed with the exact-exchange contribution. > In the latter step, ALL Kohn-Sham orbitals for ALL k-points (not just > those in the Irreducible Brillouin Zone) are stored on the real-space > grid. It's a lot of numbers. > > Paolo > > On Fri, Feb 3, 2017 at 8:30 AM, Hongsheng Liu <[email protected]> > wrote: > > Dear Paolo, > > Thank you very much for your reply. I check for the memory. You are > right. > > During the calculation, only few memory is need. But at the end of the > > calculation (just after the convergence of scf), the demand of memory > > suddenly increased greatly and the job stopped then. Only 14 atoms in my > > calculation and the memory in the computer is 128G. I notice that after > the > > convergence of scf, pwscf always calculates the bands. And calculating > bands > > usually need a large memory. Is that the reason for the fail? How can I > > prevent pwscf from calculating the bands? Thank you so much! > > > > Best regards, > > Hongsheng > > > > 2017-02-02 17:48 GMT+01:00 Paolo Giannozzi <[email protected]>: > >> > >> Very likely reason: too much memory required > >> > >> Paolo > >> > >> Il 02/feb/2017 05:35 PM, "Hongsheng Liu" <[email protected]> ha > >> scritto: > >>> > >>> Dear all, > >>> I'm trying to do a HSE scf calculation for bulk magnetite with PWSCF > >>> v.5.4.0. However, the calculation failed just after the convergence of > scf > >>> with the error message as below, > >>> 'convergence has been achieved in 14 iterations > >>> APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)' > >>> > >>> No energy information was printed in the output file. I tried both norm > >>> conserving and utrasoft pseudopotentials, but neither of them worked. > My > >>> input is listed below, > >>> &CONTROL > >>> calculation = "scf", > >>> ............. > >>> / > >>> &SYSTEM > >>> ibrav = 0 > >>> nat = 14, > >>> ntyp = 3, > >>> ecutwfc = 120, > >>> nspin = 2, > >>> starting_magnetization(1) = 0.0, > >>> starting_magnetization(2) = -0.25, > >>> starting_magnetization(3) = 0.25, > >>> occupations = 'smearing', > >>> smearing = 'gaussian', > >>> degauss = 0.0008, > >>> input_dft = 'hse' > >>> / > >>> &ELECTRONS > >>> mixing_beta = 0.3 > >>> / > >>> ................ > >>> K_POINTS automatic > >>> 8 8 8 0 0 0 > >>> I appreciate any help! > >>> > >>> Regards, > >>> Hongsheng Liu > >>> Department of Material Science > >>> University of Milano-Bicocca > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> [email protected] > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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