Dear Paolo, I got it. Thank you so much! Best regards, Hongsheng
2017-02-03 12:13 GMT+01:00 Lorenzo Paulatto <[email protected]> : > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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