You can also try with less q-points (see nqx1, nqx2, nqx3) as HSE should not need an 8x8x8 grid. But I mostly recommend that you start with a smaller system to get familiarized.
hth On 3 February 2017 at 09:37, Hongsheng Liu <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
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