[Pw_forum] memory allocation failed
gmonaco at unisa.it
gmonaco at unisa.it
Mon Mar 6 11:23:28 CET 2006
Dear all,
I have tried several times to make phonon calculations on a large cell. While
the program terminated using some pseudopotentials, upon a change of basis a
memory allocation error was obtained. Can anyine help me?
Thanks
Guglielmo
The working pseudopotentials are:
C 12.00 C.blyp-mt.UPF
H 1.00 H.blyp-vbc.UPF
The problematic pseudopotentials are:
C 12.00 C.pz-rrkjus.UPF
H 1.00 H.pz-rrkjus.UPF
The last lines of the phonon calculation output are
..
Representation 77 1 modes - To be done
Representation 78 1 modes - To be done
PHONON : 51.85s CPU time
Electric Fields Calculation
iter # 11 total cpu time : 1685.0 secs av.it.: 1.0
thresh= 0.937E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 1.478968861 -0.002955477 -0.033795112 )
( -0.002955437 1.296273216 -0.006722323 )
( -0.033794945 -0.006722309 1.210278099 )
At line 172 of file add_for_charges.F90
Traceback: not available, compile with -ftrace=frame or -ftrace=full
Operating system error: Cannot allocate memory
Memory allocation failed
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