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<span style="font-family: Tahoma; font-size: 10pt;">Dear QE user,</span></div>
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I am doing a O K-edge XAS calculation on Pt/O surface system using xspectra in QE 6.7.</div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">I need a half-core-hole pseudopotential (*starh1s*) for Oxygen. But I haven't found required pp on any pp library recommended in
<a href="https://www.quantum-espresso.org/pseudopotentials" rel="noopener noreferrer" target="_blank">
https://www.quantum-espresso.org/pseudopotentials</a>.</div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">So I tried generating my own pp (O.starh1s-pbe-n-rrkjus_gipaw.UPF) using ld1.x according to the tutorial in
<a href="http://ewins2016.ijs.si/slides/tutorial-XSpectra.pdf" rel="noopener noreferrer" style="font-size:10pt" target="_blank">
http://ewins2016.ijs.si/slides/tutorial-XSpectra.pdf</a> <span style="font-size:10pt">. Then I calculated the XAS successfully using this half-core-hole pp. (see dir "</span>mypp_starh1s<span style="font-size:10pt">")</span></div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">After that I wanted to do a full-core-hole calculation. So I generated my full-core-hole pp (O.star1s-pbe-n-rrkjus_gipaw.UPF) using the same method, But after the scf completed successfully,
the xspectra calculation failed. The "a" "b" coefficients in "xanes.save" show "NaN" after 4 or 5 steps of lanczos recursion. (see dir "mypp_star1s")</div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">I also found a full-core-hole pp (O.star1s-pbe-van_gipaw.UPF) in
<a href="https://www.quantum-espresso.org/upf_files/O.star1s-pbe-van_gipaw.UPF" rel="noopener noreferrer" style="font-size:10pt" target="_blank">
https://www.quantum-espresso.org/upf_files/O.star1s-pbe-van_gipaw.UPF</a> <span style="font-size:10pt">. And the computation using this pp completed successfully. (see dir "qepp_star1s")</span></div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">So I don't know what's wrong when I generated my own pp using ld1.x? </div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">Or is there any library providing half-core-hole pseudopotentials?</div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">All the related files have been uploaded for reference.<span style="font-size: 10pt;"> I would appreciate for any suggestions.</span></div>
<div style=""><span style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">(see </span><a href="https://drive.google.com/file/d/1MAQ469i-FGW2lSy6x92XnqA3z72jxWWE/view?usp=sharing" target="_blank" style="font-size: 10pt;">https://drive.google.com/file/d/1MAQ469i-FGW2lSy6x92XnqA3z72jxWWE/view?usp=sharing</a> <span style="font-size: 10pt;">)</span></div>
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<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">#=====================================>></div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;"># <span style="font-size:13.3333px">ld1.x input file (in "</span><span style="font-size:13.3333px">mypp_star1s/</span><span style="font-size:13.3333px">O.star1s-pbe-n-rrkjus_gipaw.UPF</span><span style="font-size:13.3333px">"</span><span style="font-size:13.3333px">)</span></div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;"><span style="font-size:13.3333px">#-----------------------------------------------------</span></div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">
<div>&input</div>
<div>title='O.star1s',</div>
<div>zed=8.,</div>
<div>rel=1,</div>
<div>config='1s1 2s2 2p4 3s0 3p0',</div>
<div>iswitch=3,</div>
<div>dft='PBE'</div>
<div>/</div>
<div>&inputp</div>
<div>! lpaw = .true.,</div>
<div>pseudotype=3,</div>
<div>file_pseudopw='O.star1s-pbe-n-rrkjus_gipaw.UPF',</div>
<div>author='Feifei, Tian',</div>
<div>lloc=-1,</div>
<div>rcloc=1.1</div>
<div>which_augfun='PSQ',</div>
<div>rmatch_augfun_nc=.true.,</div>
<div>nlcc=.true.,</div>
<div>new_core_ps=.true.,</div>
<div>rcore=0.7,</div>
<div>tm=.true.</div>
<div>lgipaw_reconstruction=.true.</div>
<div>/</div>
<div>4</div>
<div>2S 1 0 2.00 0.00 1.00 1.30 0.0</div>
<div>2S 1 0 0.00 1.00 1.00 1.30 0.0</div>
<div>2P 2 1 4.00 0.00 0.90 1.35 0.0</div>
<div>2P 2 1 0.00 0.05 0.90 1.35 0.0</div>
<div>/</div>
<div>&test</div>
<div>/</div>
<div>4</div>
<div>2S 1 0 2.00 0.00 1.00 1.30 0.0</div>
<div>3S 2 0 0.00 1.00 1.00 1.30 0.0</div>
<div>2P 2 1 4.00 0.00 0.90 1.35 0.0</div>
<div>3P 3 1 0.00 0.05 0.90 1.35 0.0</div>
</div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">#----------------------------------------------------------------------<<</div>
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<div style="font-size:13.3333px">#===================================>></div>
<div style=""><span style="font-size:13.3333px"># xanes a & b values (in </span><span style="font-size:13.3333px">"</span><span style="font-size:13.3333px">mypp_star1s/xspectra.epsilon010/xanes.save"</span><span style="font-size:13.3333px">)</span></div>
<div style="font-size:13.3333px"><span style="font-size:13.3333px">#-----------------------------------------------------</span></div>
</div>
<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">...</div>
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<div> 1.73822111871875 8.80947137216540 27.8977091531785</div>
<div> 15.7058216460591 37.8310916947681 NaN</div>
<div> NaN NaN NaN</div>
<div> NaN NaN NaN</div>
<div> NaN NaN NaN</div>
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<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">...</div>
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<div>#----------------------------------------------------------------------<<</div>
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<div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;">Feifei Tian</div>
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