<div dir="auto"><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><div dir="auto"><br></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="http://quantum-espresso.org/upf_files/H.coulomb-ae.UPF">http://quantum-espresso.org/upf_files/H.coulomb-ae.UPF</a></div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="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></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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>
<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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">bands
of: </span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
occupation numbers </span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
occupation numbers </span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br>
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px">Can anybody
provide some insight into this behaviour?</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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important"></span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
Kind regards,</div>
<div><font face="Calibri, Arial, Helvetica, sans-serif"><br style="background-color:rgb(255,255,255)">
</font>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif">
Steven Best<u></u> <u></u></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif">
<span style="font-family:Calibri,sans-serif;font-size:11pt">PhD Student, </span>
<u></u> <u></u></p>
<p class="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="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>
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">#######################################################################################</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">&CONTROL</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
calculation = 'scf',</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
verbosity = 'high',</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
nstep = 200,</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
tstress = .true.,</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
tprnfor = .true.,</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
outdir = './',</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">/</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">&SYSTEM</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
nbnd = 2,</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">/</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">&ELECTRONS</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
diagonalization = 'david'</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">/ </span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">ATOMIC_SPECIES</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">#######################################################################################</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important"> &INPUTPP</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
outdir = './',</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
lsign=.true.</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important"> /</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important"> &PLOT</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
nfile = 1,</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
iflag = 3,</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">
fileout = '.cube'</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important"> /</span><br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<br style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important">#######################################################################################</span><br>
</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-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:14.6667px;background-color:rgb(255,255,255);display:inline!important"><br>
</span></div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div></div></div>