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Dear Lorenzo,</div>
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<br>
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Thanks for your reply.</div>
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I had not considered the proton separation compared with the pseudization radius.</div>
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<br>
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I do not need to calculate high energy un-occupied orbitals of H2, I was just checking my chosen </div>
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pseudopotentials and other parameters on some simple gas phase molecules before I start some</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
adsorption studies on surfaces.</div>
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<br>
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I will attempt my calculation with the <span style="background-color:rgb(255, 255, 255);display:inline !important">all-electron pseudopotential you linked to and see what happens.</span></div>
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<span style="background-color:rgb(255, 255, 255);display:inline !important"><br>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Steven Best</span><br>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; line-height: normal;">PhD Student,</span><span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; line-height: normal;"> </span><br>
</div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">School of Chemistry and Physics,</span></div>
<div style=""><span style="display: inline !important;">
<p style="margin: 0px 0px 8pt;"><span style="background-color: rgba(0, 0, 0, 0); color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Queensland University of Technology, Brisbane, Australia</span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz@gmail.com><br>
<b>Sent:</b> Wednesday, December 22, 2021 6:05 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Unoccupied molecular orbitals near the vacuum level.</font>
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<div>Dear Steven,</div>
<div dir="auto">Any pseudopotential (and PAW is no different) will eventually fail for sufficiently high energy. In the specific case of H2, it is worst because the two protons are closer than the typical pseudization radius. I would bet that generating a hard
pseudopotential with a couple of high energy projectors could solve the problem, but I have no proof.</div>
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</div>
<div dir="auto">Also the "all-electron" pseudopotential available here should work (beware, it requires a cutoff of 500+ Ry)</div>
<div dir="auto"><a href="https://urldefense.com/v3/__http://quantum-espresso.org/upf_files/H.coulomb-ae.UPF__;!!NVzLfOphnbDXSw!RNcP52_WIFjau2sC7gx0qofDjhmmgaoBPgbUzG-OS-H_bR6ZkTxdKExOgUnaqP7YBnuaEgal$">http://quantum-espresso.org/upf_files/H.coulomb-ae.UPF</a></div>
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<div dir="auto">-- <br>
Lorenzo Paulatto</div>
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<div dir="ltr" class="x_gmail_attr">On Tue, Dec 21, 2021, 09:06 Steven Best <<a href="mailto:steven.best@hdr.qut.edu.au">steven.best@hdr.qut.edu.au</a>> wrote:<br>
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<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">I have used PWSCF v6.3 and optimized the geometry of an isolated H2 molecule in a 24 Angstrom box. </span><br>
</div>
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<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">I have then used pp.x to plot the occupied and un-occupied molecular orbitals. </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">With nbnd=2 chosen for the scf calculation I obtain energy</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">bands of: </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> -10.3337 0.1108 eV </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> occupation numbers </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> 1.0000 0.0000 </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">With nbnd=4 chosen I obtain energy bands of: </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">-10.3343 -0.0797 0.1110 0.1375 eV </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> occupation numbers </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> 1.0000 0.0000 0.0000 0.0000 </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">With nbnd=2 the plots of the occupied and unoccupied molecular orbitals look like the expected bonding and anti-bonding</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">H2 molecular orbitals. However, if nbnd=4 is chosen, an unoccupied orbital (band 2) with a shape consisting of a number of shells is</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">located below the anti-bonding unoccupied orbital (band 3). And another orbital with a similar shell structure (band 4) is located</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">above the anti-bonding orbital which appears to have the opposite phase to band 2. </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br>
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">I have calculated the vacuum level energy far away from the molecule to be approximately 0.003 eV by plotting the average potential. </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">I think that the shape of the orbitals for nbnd=4 is possibly a result of a limitation in the plane wave method that occurs for unoccupied orbitals</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">with an energy </span><span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">greater
than or close to the vacuum level? </span><span style="color:rgb(32,31,30); font-size:14.6667px">Can anybody provide some insight into this behaviour?</span></div>
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<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"></span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
Kind regards,</div>
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Steven Best<u></u> <u></u></p>
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<span style="font-family:Calibri,sans-serif; font-size:11pt">PhD Student, </span>
<u></u> <u></u></p>
<p class="x_MsoNormal" style="margin:0cm 0cm 8pt; line-height:107%; font-size:11pt; font-family:Calibri,sans-serif">
School of Chemistry and Physics,<u></u> <u></u></p>
<p class="x_MsoNormal" style="margin:0cm 0cm 8pt; line-height:107%; font-size:11pt; font-family:Calibri,sans-serif">
Queensland University of Technology, Brisbane, Australia<u></u> <u></u></p>
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<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">Below are my script files. </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">#######################################################################################</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"># H2 molecule with nbnd = 2.</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">&CONTROL</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> calculation = 'scf',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> verbosity = 'high',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> restart_mode = 'from_scratch',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> wf_collect = .T.,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> nstep = 200,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> tstress = .true.,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> tprnfor = .true.,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> outdir = './',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> prefix = 'SCF_H2_molecule_nbnd_2_t007',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> etot_conv_thr = 1.0d-6,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> forc_conv_thr = 1.0d-5,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> pseudo_dir = './pseudo'</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">/</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">&SYSTEM</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> ibrav = 1, A = 24.0,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> nat = 2, ntyp = 1,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> nbnd = 2,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> ecutwfc = 60.0, ecutrho = 480.0</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">/</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">&ELECTRONS</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> electron_maxstep = 100,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> conv_thr = 1.0d-8,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> mixing_mode = 'plain',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> mixing_beta = 0.4, mixing_ndim = 8,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> diagonalization = 'david'</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">/ </span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">ATOMIC_SPECIES</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">ATOMIC_POSITIONS (angstrom)</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> H 12.00 12.00 12.00 0 0 0</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> H 12.750482666 12.00 12.00</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">K_POINTS (gamma)</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">#######################################################################################</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"># Post processing for H2 molecular orbitals.</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"># Number of bands = 2.</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> &INPUTPP</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> prefix = 'SCF_H2_molecule_nbnd_2_t007',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> outdir = './',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> filplot = 'H2_molecule_nbnd_2_wfc_t007',</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> plot_num = 7,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> kpoint(1) = 1,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> kband(1) = 1,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> kband(2) = 2,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> lsign=.true.</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> /</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> &PLOT</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> nfile = 1,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> filepp(1) = 'H2_molecule_nbnd_2_wfc_t007', weight(1)=1.0,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> iflag = 3,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> output_format = 6,</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> fileout = '.cube'</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important"> /</span><br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:14.6667px; background-color:rgb(255,255,255); display:inline!important">#######################################################################################</span><br>
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