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 <lhs.happy2...@gmail.com> 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 <p.gianno...@gmail.com>: >> >> Very likely reason: too much memory required >> >> Paolo >> >> Il 02/feb/2017 05:35 PM, "Hongsheng Liu" <lhs.happy2...@gmail.com> 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 >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > 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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
