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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">Hello, </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white"> </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">I am trying to run a fully relativistic calculation on a simple system, and I get the error message: </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">Error in routine spinor (1): </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white"><span style="margin:0px"> <span style="margin:0px"> </span></span>j and l not compatible </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white"><br>
</span></p>
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<span style="font-size: 18px;">Input file:</span></p>
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<span style="font-size: 18px;">------------</span></p>
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<span style="font-size: 18px;">&control</p>
<div> title = 'CsGeI3'</div>
<div> calculation = 'scf'</div>
<div> restart_mode = 'from_scratch'</div>
<div> outdir = './scratch/'</div>
<div> pseudo_dir = '/mnt/c/qe-7.0/pseudo/' ,</div>
<div> prefix = 'scf'</div>
<div>/</div>
<div><br>
</div>
<div>&system</div>
<div> ibrav = 0</div>
<div> nat = 5</div>
<div> ntyp = 3</div>
<div> ecutwfc= 90</div>
<div> nosym = .true.</div>
<div> spline_ps = .true.</div>
<div> lspinorb = true</div>
<div> noncolin = true</div>
<div>/</div>
<div><br>
</div>
<div>&electrons</div>
<div> diago_thr_init = 1e-6</div>
<div> conv_thr = 1e-14</div>
<div> mixing_mode = 'plain'</div>
<div> mixing_beta = 0.7</div>
<div> diagonalization = 'david'</div>
<div> electron_maxstep = 200</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div>Cs 133 Cs.rel-pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div>Ge 72 Ge.rel-pbe-dn-kjpaw_psl.1.0.0.upf</div>
<div>I 127 I.rel-pbe-n-kjpaw_psl.1.0.0.upf</div>
<div><br>
</div>
<div>CELL_PARAMETERS angstrom<br>
</div>
<div>6.0991431900 0.0000000000 0.0000000000</div>
<div>0.1638917687 6.0969408018 0.0000000000</div>
<div>0.1638917687 0.1595453990 6.0948529437</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>Cs 0.00002500 0.00002500 0.00002500</div>
<div>Ge 0.46842600 0.46842600 0.46842600</div>
<div>I 0.50422300 0.50422300 0.01110300 </div>
<div>I 0.01110300 0.50422300 0.50422300 </div>
<div>I 0.50422300 0.01110300 0.50422300 </div>
<div><br>
</div>
<div>K_POINTS automatic</div>
<div>1 1 1 1 1 1</div>
<br>
</span>
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<span style="font-size: 18px;"><br>
</span></p>
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<span style="font-size: 18px;"><br>
</span></p>
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<span style="font-size: 18px;">Output file:</span></p>
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<span style="font-size: 18px;">-------------</span></p>
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<span style="font-size: 18px;">[...]</span></p>
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<span style="font-size: 18px;"></p>
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<span lang="en-IL" style="font-family:"Courier New""><span style="mso-spacerun:yes">
</span>Initial potential from superposition of free atoms<br>
<br>
<span style="mso-spacerun:yes"> </span>starting charge<span style="mso-spacerun:yes">
</span>43.9583, renormalised to<span style="mso-spacerun:yes"> </span>44.0000<br>
<span style="mso-spacerun:yes"> </span>Starting wfcs are<span style="mso-spacerun:yes">
</span>104 randomized atomic wfcs<br>
<br>
<span style="mso-spacerun:yes"> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<span style="mso-spacerun:yes"> </span>Error in routine spinor (1):<br>
<span style="mso-spacerun:yes"> </span>j and l not compatible<br>
<span style="mso-spacerun:yes"> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
<span style="mso-spacerun:yes"> </span>stopping ...<br>
<o:p> </o:p></span></p>
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PP generation input file, for example:</span>
<p></p>
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<span style="font-size: 18px;">-------------------------------------------------</span></p>
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<span style="font-size: 18px;"> &input</p>
<div> title='Cs',</div>
<div> zed=55.,</div>
<div> rel=2,</div>
<div> config='[Xe] 6s1 6p0 5d-1 4f-1',</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='Cs.rel-pbe-spn-kjpaw_psl.1.0.0.UPF',</div>
<div> author='ADC',</div>
<div> lloc=-1,</div>
<div> rcloc=2.0,</div>
<div> which_augfun='PSQ',</div>
<div> rmatch_augfun_nc=.true.,</div>
<div> nlcc=.true.,</div>
<div> new_core_ps=.true.,</div>
<div> rcore=1.6,</div>
<div> tm=.true.</div>
<div> lgipaw_reconstruction = .true.</div>
<div> use_paw_as_gipaw = .true.</div>
<div> /</div>
<div>9</div>
<div>5S 1 0 2.00 0.00 1.60 2.10 0.0</div>
<div>6S 2 0 1.00 0.00 1.60 2.10 0.0</div>
<div>6S 2 0 0.00 1.00 1.60 2.10 0.0</div>
<div>5P 2 1 6.00 0.00 1.60 2.30 0.0</div>
<div>6P 3 1 0.00 6.00 1.60 2.30 0.0</div>
<div>5D 3 2 0.00 0.30 1.50 2.10 0.0</div>
<div>5D 3 2 0.00 4.05 1.50 2.10 0.0</div>
<div>4F 4 3 0.00 0.05 1.50 2.10 0.0</div>
<div>4F 4 3 0.00 4.05 1.50 2.10 0.0</div>
<div>&test</div>
<div>/</div>
<div>6</div>
<div>5S 1 0 2.00 0.00 1.60 2.10 0.0</div>
<div>6S 2 0 1.00 0.00 1.60 2.10 0.0</div>
<div>5P 2 1 6.00 0.00 1.60 2.30 0.0</div>
<div>6P 3 1 0.00 6.00 1.60 2.30 0.0</div>
<div>5D 3 2 0.00 0.30 1.50 2.10 0.0</div>
4F 4 3 0.00 0.05 1.50 2.10 0.0<br>
</span>
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<span style="font-size: 18px;"><br>
</span></p>
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<span style="font-size: 18px;"><br>
</span></p>
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<span style="font-size: 18px;"><br>
</span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">Any help will be appreciated. </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white"> </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">Thanks in advance, </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">Dr. Nurit Manukovsky </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">School of Chemistry </span></p>
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<span lang="EN-US" style="font-size:13.5pt;margin:0px;color:black;background:white">Tel Aviv University, Israel </span></p>
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