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<p class="MsoNormal">Dear QE Users,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Greetings! I met a problem when performing a spin polarized calculation for propanethiol radical. In my input file, I tried either starting_magnetization or tot_magnetization to specify the charge (for radical it should be one). However,
it returned error message:<o:p></o:p></p>
<p class="p1"><span class="s1">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Error in routine gcx_spin_vec (23):</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">not implemented</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="p1"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext">Based on some preliminary tests, I assume it is the functional “optbk88” I specified that cause this issue. When I delete the line “input_dft="optbk88",“ everything
turned to normal and the calculation performed well.<o:p></o:p></span></p>
<p class="p1"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext"><o:p> </o:p></span></p>
<p class="p1"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext">I’m wondering is spin-polarized calculation only available for standard functionals such as PBE? Is there any method to complete the calculation even for the special
functional I was using?<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I attached my input file below. Thanks in advance for any possible instruction!!<o:p></o:p></p>
<p class="MsoNormal">===========================Start Input=============================<o:p></o:p></p>
<p class="p1"><span class="s1">&CONTROL</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Calculation='relax',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">restart_mode='from_scratch',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">prefix
</span><span class="apple-converted-space"> </span><span class="s1">= "opt_but_rad"</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">outdir
</span><span class="apple-converted-space"> </span><span class="s1">= "./agr7r7",</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">pseudo_dir
</span><span class="apple-converted-space"> </span><span class="s1">= "./pseudo",</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">tstress</span><span class="apple-converted-space">
</span><span class="s1">= .true.</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">verbosity</span><span class="apple-tab-span">
</span><span class="s1">= 'high'</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">nstep =200,</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="p1"><span class="s1">&SYSTEM</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ibrav</span><span class="apple-converted-space">
</span><span class="s1">= 0,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">nat</span><span class="apple-converted-space">
</span><span class="s1">= 14,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ntyp </span>
<span class="apple-converted-space"> </span><span class="s1">= 3,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ecutwfc</span><span class="apple-converted-space">
</span><span class="s1">= 50,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ecutrho</span><span class="apple-converted-space">
</span><span class="s1">= 500,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Occupations='smearing',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">smearing='mp',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">degauss=0.01,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">input_dft="optbk88",</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">nspin=2,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(3)=0.5,</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="p1"><span class="s1">&ELECTRONS</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">conv_thr</span><span class="apple-converted-space">
</span><span class="s1">= 1.D-8,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">mixing_beta = 0.1,</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="p1"><span class="s1">&IONS</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ion_dynamics='bfgs',</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">ATOMIC_SPECIES</span><o:p></o:p></p>
<p class="p1"><span class="s1">C 12 </span><span class="apple-converted-space"> </span>
<span class="s1">C.pbe-n-kjpaw_psl.1.0.0.UPF</span><o:p></o:p></p>
<p class="p1"><span class="s1">H 1</span><span class="apple-converted-space"> </span>
<span class="s1">H_ONCV_PBE-1.0.oncvpsp.upf</span><o:p></o:p></p>
<p class="p1"><span class="s1">S 32 </span><span class="apple-converted-space"> </span>
<span class="s1">s_pbe_v1.4.uspp.F.UPF</span><o:p></o:p></p>
<p class="p1"><span class="s1">CELL_PARAMETERS { angstrom }</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">20
</span><span class="apple-converted-space"> </span><span class="s1">0.0000000000
</span><span class="apple-converted-space"> </span><span class="s1">0.0000000000</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">0
</span><span class="apple-converted-space"> </span><span class="s1">20 </span>
<span class="apple-converted-space"> </span><span class="s1">0.0000000000</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">0.0000000000
</span><span class="apple-converted-space"> </span><span class="s1">0.0000000000
</span><span class="apple-converted-space"> </span><span class="s1">25.000000000</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">ATOMIC_POSITIONS { angstrom }</span><o:p></o:p></p>
<p class="p1"><span class="s1">C</span><span class="apple-converted-space">
</span><span class="s1">6.059734553 </span><span class="apple-converted-space"> </span>
<span class="s1">1.475507934</span><span class="apple-converted-space"> </span><span class="s1">5.565076758</span><o:p></o:p></p>
<p class="p1"><span class="s1">C</span><span class="apple-converted-space">
</span><span class="s1">4.651389755 </span><span class="apple-converted-space"> </span>
<span class="s1">1.644740158</span><span class="apple-converted-space"> </span><span class="s1">6.112068569</span><o:p></o:p></p>
<p class="p1"><span class="s1">C</span><span class="apple-converted-space">
</span><span class="s1">4.592413786 </span><span class="apple-converted-space"> </span>
<span class="s1">2.586097210</span><span class="apple-converted-space"> </span><span class="s1">7.317161411</span><o:p></o:p></p>
<p class="p1"><span class="s1">C</span><span class="apple-converted-space">
</span><span class="s1">3.191808291 </span><span class="apple-converted-space"> </span>
<span class="s1">2.665386568</span><span class="apple-converted-space"> </span><span class="s1">7.918884861</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">4.243751235 </span><span class="apple-converted-space"> </span>
<span class="s1">0.655508632</span><span class="apple-converted-space"> </span><span class="s1">6.384877558</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">4.000403238 </span><span class="apple-converted-space"> </span>
<span class="s1">2.038786944</span><span class="apple-converted-space"> </span><span class="s1">5.310877338</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">6.719579318 </span><span class="apple-converted-space"> </span>
<span class="s1">0.981099045</span><span class="apple-converted-space"> </span><span class="s1">6.294431473</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">6.506116287 </span><span class="apple-converted-space"> </span>
<span class="s1">2.442927465</span><span class="apple-converted-space"> </span><span class="s1">5.291747974</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">2.876212391 </span><span class="apple-converted-space"> </span>
<span class="s1">1.689984978</span><span class="apple-converted-space"> </span><span class="s1">8.322743335</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">2.454522184 </span><span class="apple-converted-space"> </span>
<span class="s1">2.960146403</span><span class="apple-converted-space"> </span><span class="s1">7.157128681</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">5.307731228 </span><span class="apple-converted-space"> </span>
<span class="s1">2.249747723</span><span class="apple-converted-space"> </span><span class="s1">8.087154664</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">4.929061199 </span><span class="apple-converted-space"> </span>
<span class="s1">3.590670983</span><span class="apple-converted-space"> </span><span class="s1">7.005894550</span><o:p></o:p></p>
<p class="p1"><span class="s1">H</span><span class="apple-converted-space">
</span><span class="s1">3.140477546 </span><span class="apple-converted-space"> </span>
<span class="s1">3.399385019</span><span class="apple-converted-space"> </span><span class="s1">8.736327907</span><o:p></o:p></p>
<p class="p1"><span class="s1">S</span><span class="apple-converted-space">
</span><span class="s1">6.077139867 </span><span class="apple-converted-space"> </span>
<span class="s1">0.411189119</span><span class="apple-converted-space"> </span><span class="s1">4.047929660</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">K_POINTS { automatic}</span><o:p></o:p></p>
<p class="p1"><span class="s1">1 1 1 0 0 0</span><o:p></o:p></p>
<p class="MsoNormal">==========================End Input=============================<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regards<o:p></o:p></p>
<p class="MsoNormal">Ziheng Shen<o:p></o:p></p>
<p class="MsoNormal">PhD Student @ Georgia Institute of Technology<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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