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.error { color:#AA0000; }</style></head><body style="word-wrap:break-word"><div class="bloop_markdown"><p></p></div><div class="bloop_original_html"><style>body{font-family:Helvetica,Arial;font-size:13px}</style><div>Hello all,<br><div><div><br></div><div>I'm working on the beta-FeSe system. In the first step I have done a simple LDA calculation. Unfortunately, after adjusting ecutwfc and scf K_POINTS, I can’t get the relatively accurate result compared to VASP and wien2k (the result of VASP and wien2k agree well on the fermi surface). It’s likely that the pseudopotential has some problem or I miss some key steps. The input files are listed below.</div><div><br></div><div><a href="http://fe_se.scf.in">fe_se.scf.in</a></div><div>```</div><div><div>&control</div><div>calculation = 'scf'</div><div>restart_mode='from_scratch',</div><div>prefix='fe_se',</div><div>pseudo_dir = '/home/tgzhou/softwares/qe_release_6.4/pseudo/',</div><div>outdir='tempdir/'</div><div>/</div><div>&system</div><div>ibrav= 6, celldm(1)= 7.124270293115536, celldm(3)= 10.431292329,</div><div>nat= 4, ntyp= 2,</div><div>ecutwfc = 120.0,</div><div>localization_thr = 0.01,</div><div>occupations='smearing', smearing='mp', degauss=0.02</div><div>/</div><div>&electrons</div><div>mixing_beta = 0.7,</div><div>conv_thr = 1.0d-10</div><div>/</div><div>ATOMIC_SPECIES</div><div>Fe 55.845 Fe.pz-n-kjpaw_psl.1.0.0.UPF</div><div>Se 78.96 Se.pz-n-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>Fe 0.000000000 0.000000000 0.000000000</div><div>Fe 0.500000000 0.500000000 0.000000000</div><div>Se 0.000000000 0.500000000 0.768115942</div><div>Se 0.500000000 0.000000000 0.231884057</div><div>K_POINTS automatic</div><div>8 8 4 0 0 0</div></div><div>```</div><div><br></div><div><a href="http://fe_se.band.in">fe_se.band.in</a></div><div>```</div><div><div>&control</div><div>calculation='bands'</div><div>pseudo_dir = '/home/tgzhou/softwares/qe_release_6.4/pseudo/',</div><div>outdir='tempdir/',</div><div>prefix='fe_se'</div><div>/</div><div>&system</div><div>ibrav= 6, celldm(1)= 7.124270293115536, celldm(3)= 10.431292329,</div><div>nat= 4, ntyp= 2,</div><div>ecutwfc = 120.0,</div><div>nbnd=20</div><div>/</div><div>&electrons</div><div>/</div><div>ATOMIC_SPECIES</div><div>Fe 55.845 Fe.pz-n-kjpaw_psl.1.0.0.UPF</div><div>Se 78.96 Se.pz-n-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>Fe 0.000000000 0.000000000 0.000000000</div><div>Fe 0.500000000 0.500000000 0.000000000</div><div>Se 0.000000000 0.500000000 0.768115942</div><div>Se 0.500000000 0.000000000 0.231884057</div><div>K_POINTS crystal_b</div><div>4</div><div>0.0 0.0 0.0 50</div><div>0.5 0.0 0.0 50</div><div>0.5 0.5 0.0 50</div><div>0.0 0.0 0.0 1</div></div><div>```</div><div><br></div><div><br></div><div>The band structure is in the path \Gamma-X-M-\Gamma. And those two have some similarity but the qe FeSe band are much more narrow.</div><div><br></div><div>qe FeSe band structure <a href="https://drive.google.com/file/d/1wG1Nm-f5v03-kfefJoPZ4gSD4rYaJSQa/view">https://drive.google.com/file/d/1wG1Nm-f5v03-kfefJoPZ4gSD4rYaJSQa/view</a></div><div>vasp FeSe band structure <a href="https://drive.google.com/file/d/1T0iNg7oecpey2dD6BB9iNrvjS6rm7Mnr/view">https://drive.google.com/file/d/1T0iNg7oecpey2dD6BB9iNrvjS6rm7Mnr/view</a> </div><div><br></div><div><br></div><div>Best,</div><div><br></div><div>Tiangang Zhou</div></div></div><div>School of Physics</div><div>Peking University</div><div><br></div></div><div class="bloop_markdown"><p></p></div></body></html>