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<div>Hello, everyone!</div><div> I am learning QE (version 6.1) now and experimenting spin-orbit coupling calculation. When I am doing noncolinear spin-orbit coupling for Pt crystal, I found the output of projwfc.x for pdos is all zero, while kpdos is ok. What is wrong? A bug?</div><div>-------------------------------</div><div>Here is my scf input files</div><div><br></div><div><div>&CONTROL</div><div>prefix='Pt_SOC_2',</div><div>calculation='scf',</div><div>restart_mode='from_scratch',</div><div>wf_collect=.true.,</div><div>verbosity='high',</div><div>outdir='/quantum_espresso/qe_tmpdir',</div><div>pseudo_dir='HPC-nj/quantum_espresso/pseudo',</div><div>/</div><div>&SYSTEM</div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,</span></div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">ecutwfc = 40 ,ecutrho = 433 ,</span></div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">occupations='smearing', smearing='methfessel-paxton', degauss=0.02,</span></div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">noncolin=.true.,lspinorb=.true.,starting_magnetization=0.</span></div><div><span style="line-height: 1.5;">/</span></div><div>&ELECTRONS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>conv_thr = 1.0d-10, !default 1d-6</div><div><span style="line-height: 1.5;">/</span></div><div>ATOMIC_SPECIES</div><div>Pt<span class="Apple-tab-span" style="white-space:pre"> </span>0.0 <span class="Apple-tab-span" style="white-space:pre"> </span>Pt.rel-pz-n-rrkjus.UPF</div><div>ATOMIC_POSITIONS</div><div>Pt 0.0000000 0.00000000 0.0</div><div>K_POINTS automatic</div><div>8 8 8 1 1 1</div></div><div><br></div><div>here is my nscf file</div><div><br></div><div><div><div>&CONTROL</div><div>prefix='Pt_SOC_2',</div><div>calculation='nscf',</div><div>restart_mode='from_scratch',</div><div>wf_collect=.true.,</div><div>verbosity='high',</div><div>outdir='/quantum_espresso/qe_tmpdir',</div><div>pseudo_dir='HPC-nj/quantum_espresso/pseudo',</div></div><div>/</div><div>&SYSTEM</div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,</span></div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">ecutwfc = 40 ,ecutrho = 433 ,</span></div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">occupations='tetrahedra',</span></div><div><span class="Apple-tab-span" style="line-height: 1.5; white-space: pre;"> </span><span style="line-height: 1.5;">noncolin=.true.,lspinorb=.true.,starting_magnetization=0.</span></div><div><span style="line-height: 1.5;">/</span></div><div>&ELECTRONS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>conv_thr = 1.0d-10, !default 1d-6</div><div><span style="line-height: 1.5;">/</span></div><div>ATOMIC_SPECIES</div><div>Pt<span class="Apple-tab-span" style="white-space:pre"> </span>0.0 <span class="Apple-tab-span" style="white-space:pre"> </span>Pt.rel-pz-n-rrkjus.UPF</div><div>ATOMIC_POSITIONS</div><div>Pt 0.0000000 0.00000000 0.0</div><div>K_POINTS automatic</div><div>16 16 16 0 0 0</div></div><div><br></div><div>and finally pdos.in</div><div><br></div><div><div>&projwfc</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>outdir='quantum_espresso/qe_tmpdir',</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>prefix='Pt_SOC_2',</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Emin=6,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Emax=30,</div><div>/</div></div><div><br></div>
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