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</o:shapelayout></xml><![endif]--></head><body lang=JA link=blue vlink=purple style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>Dear Dr. Pietro and Dr. Lorenzo,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>Thank you very much for your helpful comments.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>According to your suggestions, I tried “plot_num=7” calculation.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>However, I obtained error massage.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>Please tell me what the problem is.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>Best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>Higuchi Toshiharu<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>***************************************************************************<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.5pt;font-family:"Yu Gothic"'>【<span lang=EN-US>pp.in</span>】<span lang=EN-US><o:p></o:p></span></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>&INPUTPP<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> prefix = 'QE_H_atom_Orbital_3' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> outdir = '/home/user/tmp/QE_H_atom_Orbital_3.save/' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> filplot = 'num7_QE_H_atom_Orbital_3' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> plot_num = 7,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> kpoint(1) = 1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> kpoint(2) = 1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> kband(1) = 1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> kband(2) = 16,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> lsign = .true. ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> &PLOT<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> nfile = 1 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> weight(1) = 1.0,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> fileout = '.xsf' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> iflag = 3 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> output_format = 5 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>*********************************************************************************<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.5pt;font-family:"Yu Gothic"'>【<span lang=EN-US>pp.out</span>】<span lang=EN-US><o:p></o:p></span></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> Program POST-PROC v.6.0 (svn rev. 13079) starts on 22Sep2024 at 6:11:59 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> This program is part of the open-source Quantum ESPRESSO suite<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> for quantum simulation of materials; please cite<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> URL http://www.quantum-espresso.org", <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> in publications or presentations arising from this work. More details at<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> http://www.quantum-espresso.org/quote<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> Parallel version (MPI), running on 1 processors<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> Error in routine postproc (5010):<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> reading inputpp namelist<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'> stopping ...<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>--------------------------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>with errorcode 1.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>You may or may not see output from other processes, depending on<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>exactly when Open MPI kills them.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Yu Gothic"'>--------------------------------------------------------------------------<o:p></o:p></span></p></div></body></html>