[QE-users] The orbitals of a hydrogen atom

[toshi1higu at docomo.ne.jp]

Dear Dr. Pietro and Dr. Lorenzo,

Thank you very much for your helpful comments.

According to your suggestions, I tried “plot_num=7” calculation.

However, I obtained error massage.

Please tell me what the problem is.



Best regards,

Higuchi Toshiharu



***************************************************************************

【pp.in】



&INPUTPP

                      prefix = 'QE_H_atom_Orbital_3' ,

                      outdir = '/home/user/tmp/QE_H_atom_Orbital_3.save/' ,

                     filplot = 'num7_QE_H_atom_Orbital_3' ,

                    plot_num = 7,

                   kpoint(1) = 1,

                   kpoint(2) = 1,

                    kband(1) = 1,

                    kband(2) = 16,

                       lsign = .true. ,

/

&PLOT

                       nfile = 1 ,

                   weight(1) = 1.0,

                     fileout = '.xsf' ,

                       iflag = 3 ,

               output_format = 5 ,

/

****************************************************************************
*****

【pp.out】



     Program POST-PROC v.6.0 (svn rev. 13079) starts on 22Sep2024 at
6:11:59



     This program is part of the open-source Quantum ESPRESSO suite

     for quantum simulation of materials; please cite

         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);

          URL http://www.quantum-espresso.org",

     in publications or presentations arising from this work. More details
at

     http://www.quantum-espresso.org/quote



     Parallel version (MPI), running on     1 processors



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

     Error in routine postproc (5010):

     reading inputpp namelist

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%



     stopping ...

--------------------------------------------------------------------------

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD

with errorcode 1.



NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

You may or may not see output from other processes, depending on

exactly when Open MPI kills them.

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