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<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 style=""><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<o:p> </o:p></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>
<o:p style="font-size: 11pt; color: inherit; font-style: inherit; font-variant-ligatures: inherit; font-variant-caps: inherit; font-weight: inherit;"> </o:p></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,<o:p> </o:p></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<o:p> </o:p></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>
</body>
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