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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 Professor Robert, <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 very much for your helpful comment.<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'>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.<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'>However, in my calculations, the orbit is spherical even in the *p* state. <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'>Could you please tell me the reason for this?<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 regard,<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><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'> ROBERT MIKHAIL GUZMAN ARELLANO <rguzmana@unmsm.edu.pe> <br><b>Sent:</b> Friday, October 11, 2024 5:11 AM<br><b>To:</b> toshi1higu@docomo.ne.jp; Quantum ESPRESSO users 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><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><div><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 <strong><span style='font-family:"ＭＳ Ｐゴシック"'>pw.x</span></strong> and <strong><span style='font-family:"ＭＳ Ｐゴシック"'>pp.x</span></strong>.<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: <a href="https://www.youtube.com/watch?v=FrY8Sj0zUus">https://www.youtube.com/watch?v=FrY8Sj0zUus</a><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 <strong><span style='font-family:"ＭＳ Ｐゴシック"'>s</span></strong> and <strong><span style='font-family:"ＭＳ Ｐゴシック"'>p</span></strong> states of hydrogen atoms. If you are interested in <strong><span style='font-family:"ＭＳ Ｐゴシック"'>d</span></strong> orbitals, you can use a pseudopotential for elements like Nickel or Cobalt.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Best regards, <o:p></o:p></span></p></div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><div><div><p class=MsoNormal><span lang=EN-US>El mié, 9 oct 2024 a las 20:57, Toshiharu Higuchi via users (<<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>>) escribió:<o:p></o:p></span></p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0mm 0mm 0mm 6.0pt;margin-left:4.8pt;margin-right:0mm'><p class=MsoNormal><span lang=EN-US>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 (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></span></p></blockquote></div></div></body></html>