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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:游ゴシック'>Dear Dr. Pietro,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Thank you for your kind comments. I tried plot_num=7 with benzene based on your suggestion. I was able to calculate pw.x, but an error occurred with pp.x and it would not calculate. I am using Quantum-Espresso version 6.0. I'm sorry for the basic question, but please help me.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Toshiharu Higuchi<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.5pt;font-family:游ゴシック'>【<span lang=EN-US>pw.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:游ゴシック'>&CONTROL<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> calculation = 'scf' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> prefix = 'benzene_2' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> &SYSTEM<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> ibrav = 6,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> A = 11.0 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C = 7.0 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> nat = 12,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> ntyp = 2,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> ecutwfc = 20.0 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> ecutrho = 200.0 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> nbnd = 16,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> assume_isolated = 'martyna-tuckerman' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> &ELECTRONS<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>ATOMIC_SPECIES<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C 1.00000 C.pbe-rrkjus.UPF <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> H 1.00000 H.pbe-rrkjus.UPF <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>ATOMIC_POSITIONS angstrom <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> H 5.500000000 7.985639530 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C 5.500000000 6.895209220 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C 6.708938600 6.198125240 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> H 7.652991800 6.743094540 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C 6.708938600 4.801874700 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> H 7.652991800 4.256905610 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C 5.500000000 4.104790620 3.500000000 </span><span lang=EN-US style='font-family:游ゴシック'><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> H 5.500000000 3.014360430 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C 4.291061200 4.801874680 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> H 3.347008100 4.256905560 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> C 4.291061300 6.198125280 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> H 3.347008200 6.743094580 3.500000000 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>K_POINTS gamma <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.5pt;font-family:游ゴシック'>【<span lang=EN-US>pp.in</span>】</span><span lang=EN-US style='font-family:游ゴシック'><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>&INPUTPP<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> prefix = 'benzene_2' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> outdir = ' ./tmp' ' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> filplot = 'psi2_benzene_2' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> plot_num = 7,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> kpoint = 1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> kband = 1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> lsign = .true. ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>&PLOT<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> nfile = 1 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> weight(1) = 1.0,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> fileout = '.xsf' ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> iflag = 3 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> output_format = 5 ,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.5pt;font-family:游ゴシック'>【<span lang=EN-US>Error message</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:游ゴシック'>ERROR<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Syntax error in the input file:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>End of file while reading namelist<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>&INPUTPP<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Skipping the rest of the input file!!!<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0mm 0mm 0mm'><p class=MsoNormal><b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif'>From:</span></b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif'> Pietro Davide Delugas <pdelugas@sissa.it> <br><b>Sent:</b> Friday, October 11, 2024 9:48 PM<br><b>To:</b> "toshi1higu@docomo.ne.jp" <toshi1higu@docomo.ne.jp>; Quantum ESPRESSOusers Forum <users@lists.quantum-espresso.org><br><b>Subject:</b> Re: [QE-users] The orbitals of a hydrogen atom<o:p></o:p></span></p></div></div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>Dear Toshiharu<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>If you compute the ILDOS of a system with spherical symmetry, such as the H atom, you should get a spherically symmetric distribution. For example, the 3 p orbitals will have the same energy, and when computing the ILDOS in their energy span, you will get the contributions of p_x, p_y, and p_z, thus creating an isotropic plot.<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>You may try to get something different, breaking the spherical symmetry, such as an atom with partially filled shells. You might find a case like that in the pw_atom directory of the QE test suite.<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>Otherwise, plot the charge density contribution of single orbitals with plot_num = 7. An example of this for molecules is here:<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'><a href="https://gitlab.com/pietrodelugas/materials-for-max-qe2021-online-school/-/tree/master/Day-1?ref_type=heads">https://gitlab.com/pietrodelugas/materials-for-max-qe2021-online-school/-/tree/master/Day-1?ref_type=heads</a><o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>best regards<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>Pietro<o:p></o:p></span></p></div><div class=MsoNormal align=center style='text-align:center'><span lang=EN-US><hr size=2 width="98%" align=center></span></div><div id=divRplyFwdMsg><p class=MsoNormal><b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:black'>From:</span></b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:black'> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> on behalf of Toshiharu Higuchi via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>></span><span lang=EN-US><o:p></o:p></span></p></div><div><p class=MsoNormal><b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:black'>Sent:</span></b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif;color:black'> Friday, October 11, 2024 14:10<br><b>To:</b> "'Quantum ESPRESSO users Forum'" <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>>; "'ROBERT MIKHAIL GUZMAN ARELLANO'" <<a href="mailto:rguzmana@unmsm.edu.pe">rguzmana@unmsm.edu.pe</a>><br><b>Subject:</b> Re: [QE-users] The orbitals of a hydrogen atom<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> <o:p></o:p></span></p></div><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Dear Professor Robert,</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>thank you very much for your helpful comment.</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>According to your explanation, a pseudopotential only reproduces the valence states (occupied) and the lowest energy unoccupied states. If you open the pseudopotential used in your input file, you will see that it reproduces only the *s* and *p* states of hydrogen atoms.</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>However, in my calculations, the orbit is spherical even in the *p* state.</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Could you please tell me the reason for this?</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> </span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Best regard,</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'>Toshiharu Higuchi</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><p><span lang=EN-US style='font-size:10.5pt;font-family:游ゴシック'> </span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p><div style='border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0mm 0mm 0mm;border-color:currentcolor currentcolor'><p><b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif'>From:</span></b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri",sans-serif'> ROBERT MIKHAIL GUZMAN ARELLANO <<a href="mailto:rguzmana@unmsm.edu.pe">rguzmana@unmsm.edu.pe</a>><br><b>Sent:</b> Friday, October 11, 2024 5:11 AM<br><b>To:</b> <a href="mailto:toshi1higu@docomo.ne.jp">toshi1higu@docomo.ne.jp</a>; Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br><b>Subject:</b> Re: [QE-users] The orbitals of a hydrogen atom</span><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'><o:p></o:p></span></p></div><p><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'> <o:p></o:p></span></p><p><span lang=EN-US>Dear Toshiharu,<o:p></o:p></span></p><p><span lang=EN-US>Thank you very much for sharing your input files for </span><b><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>pw.x</span></b><span lang=EN-US> and </span><b><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>pp.x</span></b><span lang=EN-US>.<o:p></o:p></span></p><p><span lang=EN-US>I believe this might be the information you're looking for regarding how to plot a specific Kohn-Sham orbital: <u><span style='color:blue'><a href="https://www.youtube.com/watch?v=FrY8Sj0zUus">https://www.youtube.com/watch?v=FrY8Sj0zUus</a></span></u><o:p></o:p></span></p><p><span lang=EN-US>On another note, pseudopotentials do not include all atomic orbitals of the atoms. A pseudopotential only reproduces the valence states (occupied) and the lowest energy unoccupied states. If you open the pseudopotential used in your input file, you will see that it reproduces only the </span><b><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>s</span></b><span lang=EN-US> and </span><b><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>p</span></b><span lang=EN-US> states of hydrogen atoms. If you are interested in </span><b><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>d</span></b><span lang=EN-US> orbitals, you can use a pseudopotential for elements like Nickel or Cobalt.<o:p></o:p></span></p><p><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>Best regards, <o:p></o:p></span></p><p><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'> <o:p></o:p></span></p><p><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>El mié, 9 oct 2024 a las 20:57, Toshiharu Higuchi via users (<<u><span style='color:blue'><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></span></u>>) escribió:<o:p></o:p></span></p><blockquote style='border:none;border-left:solid windowtext 1.0pt;padding:0mm 0mm 0mm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0mm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204, 204, 204)'><p><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック"'>Dear members of Quantum-Espresso,<br>I am a beginner of Quantum-Espresso. My question is about the orbital of a<br>hydrogen atom. I calculated the orbital of a hydrogen atom using<br>Quantum-Espresso. The orbitals of the hydrogen atom have already been<br>analytically solved. These orbitals are (1) s-orbital is a spherically<br>symmetric orbital, (2) p-orbitals have two lobes with a node located at the<br>nucleus, and (3) d-orbitals have two types of orbitals, one kind of orbitals<br>consist of a cloverleaf shape, with four electron-dense lobes, and another<br>type of orbital has two lobes oriented in the z-axis with a donut-shaped<br>ring in the x-y plane.<br><br>However, the orbitals obtained with Quantum-Espresso (assuming the ILDOS<br>pattern as the orbital) were all spherically symmetric orbitals from the<br>first orbital to the tenth orbital. I was not able to obtain a pattern with<br>a shape like p-orbital or d-orbital.<br>Could someone tell me why the orbital turned out like this?<br><br>My input data is as follows.<br><br>[1] pw.x input<br>&CONTROL<br> title = 'QE_H_atom_Orbital_2' ,<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> wf_collect = .true. ,<br> outdir = '/home/user/tmp/' ,<br> pseudo_dir =<br>'/home/user/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,<br> prefix = 'QE_H_atom_Orbital_2' ,<br> verbosity = 'high' ,<br> tstress = .false. ,<br> tprnfor = .false. ,<br> tefield = .false. ,<br> dipfield = .false. ,<br> lelfield = .false. ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> A = 20.0 ,<br> B = 20.0 ,<br> C = 45.0 ,<br> nat = 1,<br> ntyp = 1,<br> ecutwfc = 26 ,<br> ecutrho = 156 ,<br> nbnd = 228,<br> occupations = 'smearing' ,<br> starting_spin_angle = .true. ,<br> degauss = 0.003675 ,<br> smearing = 'gaussian' ,<br> nspin = 1 ,<br> nr1 = 36 ,<br> /<br> &ELECTRONS<br> electron_maxstep = 2000,<br> conv_thr = 1.D-6 ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.05 ,<br> /<br>ATOMIC_SPECIES<br> H 1.00000 H.pz-rrkjus.UPF<br>ATOMIC_POSITIONS angstrom<br> H 10.000000000 10.000000000 22.500000000 <br>K_POINTS gamma<br><br><br>[2] pp.x input<br>[a] 1st ILDOS<br>&INPUTPP<br> prefix = 'QE_H_atom_Orbital_2' ,<br> outdir = '/home/user/tmp' ,<br> filplot = '1st_QE_H_atom_Orbital_2' ,<br> plot_num = 10,<br> emin = -6.4009 ,<br> emax = -6.3009 ,<br> /<br> &PLOT<br> nfile = 1 ,<br> weight(1) = 1.0,<br> iflag = 3 ,<br> output_format = 5 ,<br> /<br><br><br>[b] 2nd ILDOS<br>&INPUTPP<br> prefix = 'QE_H_atom_Orbital_2' ,<br> outdir = '/home/user/tmp' ,<br> filplot = '2nd_QE_H_atom_Orbital_2' ,<br> plot_num = 10,<br> emin = -0.2168 ,<br> emax = -0.1168 ,<br> /<br> &PLOT<br> nfile = 1 ,<br> weight(1) = 1.0,<br> iflag = 3 ,<br> output_format = 5 ,<br> /<br><br><br>[c]10th ILDOS<br>&INPUTPP<br> prefix = 'QE_H_atom_Orbital_2' ,<br> outdir = '/home/user/tmp' ,<br> filplot = '10th_QE_H_atom_Orbital_2' ,<br> plot_num = 10,<br> emin = 0.1896 ,<br> emax = 0.2896 ,<br> /<br> &PLOT<br> nfile = 1 ,<br> weight(1) = 1.0,<br> iflag = 3 ,<br> output_format = 5 ,<br> /<br>*************************<br>Kind regards,<br>Higuchi<br><br>***************************<br>Toshiharu Higuchi<br>Yokohama, Japan<br>***************************<br><br>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<u><span style='color:blue'><a href="http://www.max-centre.eu">www.max-centre.eu</a></span></u>)<br>users mailing list <u><span style='color:blue'><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></span></u><br><u><span style='color:blue'><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></u><o:p></o:p></span></p></blockquote></div></body></html>