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<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Dear XSpectra and QE developers and users,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I would like to ask a question about Ti L2/L3-edge calculations using a scalar-relativistic Ti half-core-hole pseudopotential (please see my ld1.x, pw.x and xspectra.x inputs
below).</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I’m testing this on a bulk anatase system with 8 equivalent Ti-sites, and replacing them one-by-one with the Ti half-core-hole pseudopotential leads to the same PDOS projected
onto that site as expected. Total energies are numerically identical, too. When I run xspectra on top of this however, I get x/y/z/-averaged XAS that seem to be shifted quite significantly wrt. each other (see figure), rather than identical XAS I would expect
from symmetrically equivalent core-excited sites.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#212121;mso-ligatures:none"><img width="143" height="287" style="width:1.4895in;height:2.9895in" id="Picture_x0020_2" src="cid:image001.png@01DCE154.3DC47560" alt="Image"></span><span style="color:#212121;mso-ligatures:none"> <img width="358" height="221" style="width:3.7291in;height:2.302in" id="Picture_x0020_1" src="cid:image002.png@01DCE154.3DC47560" alt="Image"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">When I use the same Ti.wfc wavefunction file but with a Ti pseudopotential without core hole, the resulting ‘XAS’ do look identical for symmetrically equivalent sites. I am
wondering if it’s a GIPAW reconstruction issue with my pseudopotential.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I also tested the Cu2O and CuO structures with the half-core-hole pseudopotentials from the tutorial, and those work fine yielding same XAS for equivalent sites.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I have attached the input file for generating the Ti pseudopotential, the Ti pseudopotential itself, the xspectra.x and pw.x inputs and the calculation results.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">I would greatly appreciate any help or suggestions. If you can share me the input file for Cu half core GIPAW pseudopotential included with the xspectra examples, that could
be helpful to see if I’m missing something wrong for the Ti-case.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Best regards,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Xixi Qin</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none">Postdoctoral Scholar, SLAC</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ld1.x input:<br>
</span></b><b><span style="font-size:11.0pt;color:#78206E;mso-ligatures:none">For neutral Ti pp.</span></b><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&input</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> title = 'Ti'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> prefix = 'ti'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> verbosity = 'high'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> zed = 22</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> config = '[Ar] 4s2 4p0 3d2 4d0'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> dft = 'pbe'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> rel = 1</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> iswitch = 3</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> beta = 0.2</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xmin = -8.0, dx = 0.01</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> nld = 4, rlderiv = 2.3, eminld = -5.0, emaxld = 5.0, deld = 0.002</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&inputp</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> pseudotype = 3</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> lloc = -1</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> rcloc = 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> tm = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> nlcc = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> new_core_ps = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> rcore = 0.7</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> file_core = 'Ti.core'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> file_pseudopw = 'Ti.pbe-rrkjus-semi-gipaw-ct-dc.UPF'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> lgipaw_reconstruction = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> author = 'Christian Tantardini & Davide Ceresoli'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">6</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3S 1 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4S 2 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3P 2 1 6.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4P 3 1 0.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3D 3 2 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3D 3 2 -1.0 0.50 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&test</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ecutmin = 40</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ecutmax = 90</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> decut = 10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">6</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3S 1 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4S 2 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3P 2 1 6.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4P 3 1 0.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3D 3 2 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4D 4 2 -1.0 0.50 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;color:#78206E;mso-ligatures:none">For half core hole Ti pp.</span></b><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"><br>
&input</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> title = 'Ti'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> prefix = 'ti'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> verbosity = 'high'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> zed = 22</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ! config = '[Ar] 4s2 4p0 3d2 4d0'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> config='1s2 2s2 2p5.5 3s2 3p6 4s2 4p0 3d2 4d0',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> dft = 'pbe'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> rel = 1</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> iswitch = 3</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> beta = 0.2</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xmin = -8.0, dx = 0.01</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> nld = 4, rlderiv = 2.3, eminld = -5.0, emaxld = 5.0, deld = 0.002</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&inputp</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> pseudotype = 3</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> lloc = -1</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> rcloc = 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> tm = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> nlcc = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> new_core_ps = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> rcore = 0.7</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> file_core = 'Ti.core',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> zval = 12.5,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> file_pseudopw = 'Ti.hch.pbe-rrkjus-semi-gipaw-ct-dc.UPF'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> lgipaw_reconstruction = .true.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> author = 'Christian Tantardini & Davide Ceresoli'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">6</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3S 1 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4S 2 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3P 2 1 6.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4P 3 1 0.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3D 3 2 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3D 3 2 -1.0 0.50 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&test</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ecutmin = 40</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ecutmax = 90</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> decut = 10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">6</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3S 1 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4S 2 0 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3P 2 1 6.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">4P 3 1 0.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">3D 3 2 2.0 0.00 0.90 1.10</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;color:#78206E;mso-ligatures:none">Input file for pw.x</span></b><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"><br>
&control</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> calculation = 'scf',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> prefix = 'tio2',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> pseudo_dir = '../psp',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> outdir = 'out',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> verbosity='high',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&system</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ibrav = 0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> nat = 48,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ntyp = 3,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ecutwfc = 60.000,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> ecutrho = 480.000,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> input_dft = 'PBE',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> nspin = 1,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> nosym = .false.,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> noinv = .false.,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> tot_charge = 0.500000000000,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> occupations="smearing",</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> smearing='fd',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> degauss=0.005,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> starting_magnetization(1) = 0.0</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> starting_magnetization(2) = 0.0</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> starting_magnetization(3) = 0.0</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> !tot_magnetization = 0.000000,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&electrons</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> conv_thr = 1.0d-8,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> mixing_beta = 0.20,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">ATOMIC_SPECIES</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> O 15.999400 O_PBE_USPP.UPF </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> Ti 47.867000 Ti.pbe-rrkjus-semi-gipaw-ct-dc.UPF</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> Tih 47.867000 Ti.hch.pbe-rrkjus-semi-gipaw-ct-dc.UPF</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">CELL_PARAMETERS angstrom</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> 7.5650792122 0.0000000000 0.0000000000</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> 0.0000000000 7.5650792122 0.0000000000</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> 0.0000000000 0.0000000000 9.6150217056</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">ATOMIC_POSITIONS angstrom</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Tih 0.000000000 0.000000000 0.000000000</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 1.891269803 1.891269803 4.807510853</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 0.000000000 1.891269803 2.403755426</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 1.891269803 0.000000000 7.211266279</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 0.000000000 3.782539606 0.000000000</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 1.891269803 5.673809409 4.807510853</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 3.782539606 1.891269803 2.403755426</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 5.673809409 0.000000000 7.211266279</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 1.891269803 3.782539606 7.211266279</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 0.000000000 5.673809409 2.403755426</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 5.673809409 1.891269803 4.807510853</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 3.782539606 0.000000000 0.000000000</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 3.782539606 3.782539606 0.000000000</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 5.673809409 5.673809409 4.807510853</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 3.782539606 5.673809409 2.403755426</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">Ti 5.673809409 3.782539606 7.211266279</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 0.000000000 1.991772066</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 1.891269803 6.799283062</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 1.891269803 4.395527636</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 0.000000000 9.203038488</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 0.000000000 5.219494070</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 1.891269803 0.411983360</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 1.891269803 2.815738644</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 0.000000000 7.623249496</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 3.782539606 1.991772066</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 5.673809409 6.799283062</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 1.891269803 4.395527636</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 0.000000000 9.203038488</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 3.782539606 5.219494070</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 5.673809409 0.411983360</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 1.891269803 2.815738644</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 0.000000000 7.623249496</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 0.000000000 1.991772066</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 1.891269803 6.799283062</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 5.673809409 4.395527636</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 3.782539606 9.203038488</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 0.000000000 5.219494070</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 1.891269803 0.411983360</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 1.891269803 5.673809409 2.815738644</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 0.000000000 3.782539606 7.623249496</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 3.782539606 1.991772066</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 5.673809409 6.799283062</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 5.673809409 4.395527636</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 3.782539606 9.203038488</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 3.782539606 5.219494070</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 5.673809409 0.411983360</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 5.673809409 5.673809409 2.815738644</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">O 3.782539606 3.782539606 7.623249496</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">K_POINTS automatic</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">5 5 4 0 0 0</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">HUBBARD {ortho-atomic}</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">U Ti-3d 4</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">U Tih-3d 4</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;color:#78206E;mso-ligatures:none">For xspectra.x input:</span></b><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&input_xspectra</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> calculation='xanes_dipole',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> prefix='tio2',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> edge='L2',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> outdir='./out',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xniter=2000,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xcheck_conv=50,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xkvec(1)=1.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xkvec(2)=0.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xkvec(3)=0.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xepsilon(1)=1.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xepsilon(2)=0.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xepsilon(3)=0.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xonly_plot = .false.,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xe0 = 7.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xiabs=3,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> lplus=.true.,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> x_save_file='tio2_oh.ex.xspectra.sav',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xerror=0.001,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&plot</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xnepoint=1800,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xgamma=0.5,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xemin=-30.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xemax=60.0,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> terminator=.true.,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> cut_occ_states=.false.,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> xanes_file='xanes.ex.dat'</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&pseudos</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> filecore='Ti.wfc',</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none"> r_paw(1)=1.5,</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">&cut_occ</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">/</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#0B76A0;mso-ligatures:none">5 5 4 0 0 0</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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