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Monday, May 20, 2013
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  • Bugfix: VASP.5.2.11 on IBM

    Compiling with the xlf compiler (version 12.1.0.9) and running on an IBM SP6 revealed several bugs (unbelievable what the ifort compiler is able to swallow and still produce running code).

    N.B.: We recommend this update to all users, not only those using the xlf compiler.

  • Bugfix: in vdwforcefield.F

    2010-12-17

    Bugfix to vdwforcefield.F:
      ) C6 and R0 parameters can be defined per type of atoms in the POSCAR file. Previously they could be defined only per element.

     

  • Bugfix: in VASP.5.2.11

    2010-12-09

    Bugfix to mlwf.F:
      ) Projections were calculated incorrectly in the noncollinear case.

     

    2010-12-10

    Bugfix to vdwforcefield.F:
      ) A workaround so that Grimme's method works for Xe POTCAR files wrongly labelled "X".

     

    Corrected mistakes in makefile.ibm_hlrn and makefile.ibm_hlrn-serial

     

  • Bugfix: in VASP.5.2.11

    Unfortunately every new release immediately triggers a few bugfixes:

    2010-12-01

    Bugfix to nmr.F:
      ) One call to SETDIJ_AVEC_ should have been to SETDIJ_AVEC_ONE_CENTER

     

    Bugfix to us.F:
       ) An END SUBROUTINE SETDIJ_AVEC_ should have been END SUBROUTINE SETDIJ_AVEC_ONE_CENTER

     

    Bugfix to david_inner.F:
      ) Could not be compiled without scaLAPACK. Can be now, but will not work correctly [still heavily under development anyway].

     

    We are very sorry for the inconvience.