[Pw_forum] inconsistent angular momentum

Jian ZHOU zjspam at gmail.com
Wed Nov 2 07:36:53 CET 2005


Dear all,

I am try to do some LSDA+U calculations of YMnO3. I downloaded the pbe
pseudo potential of them.

Since there are only one kind of PP of Mn: Mn.pbe-sp-van.UPF ,  so I
used the Y.pbe-nsp-van.UPF and O.pbe-van_ak.UPF for the Y and O.

However, a error occurs, which looks happening during reading the PP.
Does anyone ever encountered the similar problems? I searched in the
forum, It seemed that no similar errors discussed before.

     Program PWSCF     v.2.1.5  starts ...
     Today is  2Nov2005 at 14:57:24

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_pseudo_nl : error #         1
     inconsistent angular momentum for Q_ij
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_13777:  p4_error: : 0



Thank you in advance.

Best wishes,

zhoujian



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