[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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