[Pw_forum] Hybrid calculation stop!!

Sakhrawi Taoufek tsakhrawi at yahoo.com
Fri May 30 09:07:03 CEST 2014


Dear qe users and developpers,

i want do calculations with hybrid functionnal using qe 5.0.1 parallel version
after 23 iterations and plot k, the job suddenly stops without any error 

the last line in the output file is :  " the Fermi energy is    12.1994 ev"
i can't say "out of memory" because i have 0.5 To in the scratch (where calculations will be done) and 5Go in the data 
i use :
     Parallel version (MPI), running on    32 processors
     R & G space division:  proc/pool =   32

     48 atoms (metal type)

i do not understand what happens
any suggestions?
cheers

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Sakhraoui Taoufik,Phd student

Laboratoire de la Matière Condensée & Nanosciences
Faculté des sciences de Monastir

Avenue de l'environnement 5019-Monastir,Tunisie

tel. :(+216) 96 173 454 || 22 618 579
email :tsakhrawi at yahoo.com || tousak at hotmail.fr

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