<html>
<head>
<meta http-equiv='Content-Type' content='text/html; charset=UTF-8'>
</head>
<body>
<style>
font{
line-height: 1.5;
}
</style>
<div style = 'font-family:"微软雅黑"; font-size: 14px; color:#000000; line-height:1.5;'>
<div>
<div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;">Dear developers,</div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"> I am calculating Bi2Se3, and I want to analyze the wave function parity on time reversal invariant momentum.</div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"><br></div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"> However I got some problem on k point Z</div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"><br></div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"><div>xk=( 0.29758, 0.29758, 0.29758 )</div><div><br></div><div> Band symmetry, D_3d (-3m) point group:</div><div><br></div><div> e( 1 - 2) = -15.33381 eV 2 --> E_u L_3' </div><div> e( 3 - 4) = -15.33248 eV 2 --> E_g L_3 </div><div> e( 5 - 5) = -15.32175 eV 1 --> A_1g L_1 </div><div> e( 6 - 6) = -15.31913 eV 1 --> A_2u L_2' </div><div> e( 7 - 8) = -15.30954 eV 2 --> E_g L_3 </div><div> e( 9 - 10) = -15.30659 eV 2 --> E_u L_3' </div><div> e( 11 - 11) = -6.45440 eV 1 --> A_1g L_1 </div><div> e( 12 - 12) = -5.91656 eV 1 --> A_2u L_2' </div><div> e( 13 - 13) = -4.53654 eV 1 --> A_1g L_1 </div><div> e( 14 - 14) = -2.62652 eV 1 --> A_2u L_2' </div><div> e( 15 - 15) = -0.80142 eV 1 --> A_1g L_1 </div><div> e( 16 - 16) = 4.86845 eV 1 --> A_2u L_2' </div><div> e( 17 - 18) = 5.79799 eV 2 --> E_u L_3' </div><div> e( 19 - 20) = 6.41406 eV 2 --> E_u L_3' </div><div> e( 21 - 21) = 6.44464 eV 1 --> A_2u L_2' </div><div> e( 22 - 23) = 6.75173 eV 2 --> E_g L_3 </div><div> e( 24 - 24) = 7.00929 eV 1 --> A_1g L_1 </div><div> e( 25 - 25) = 9.07355 eV 1 --> A_1g L_1 </div><div> e( 26 - 27) = 9.43673 eV 2 --> E_g L_3 </div><div> e( 28 - 28) = 9.88292 eV 1 --> A_2u L_2' </div><div> e( 29 - 30) = 10.16254 eV 2 --> E_u L_3' </div><div> e( 31 - 31) = 13.27098 eV 1 --> A_1g L_1 </div><div> e( 32 - 32) = 14.41318 eV 1 --> ?</div></div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"><br></div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;">You can see the upper most band got "?" . Though I don't need parity of high energy band. But is this a bug?</div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"><br></div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;">----------------------------------------</div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;">Below is my bands.in file</div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"><br></div><div style="font-family: Verdana, 微软雅黑, 宋体, sans-serif; line-height: 21px;"><div>&CONTROL</div><div>prefix='Bi2Se3_SOC',</div><div>calculation='bands',</div><div>restart_mode='from_scratch',</div><div>wf_collect=.true.,</div><div>verbosity='high',</div><div>outdir='/fs10/home/qhw_wang/HPC-nj/quantum_espresso/qe_tmpdir',</div><div>pseudo_dir='/fs10/home/qhw_wang/HPC-nj/quantum_espresso/pseudo',</div><div>/</div><div>&SYSTEM</div><div><span class="Apple-tab-span" style="white-space: pre;"> </span>ibrav = -5,celldm(1) =18.5969068371645,celldm(4)=0.9115970970052608,nat = 5,ntyp = 3,</div><div><span class="Apple-tab-span" style="white-space: pre;"> </span>ecutwfc = 40,ecutrho = 500,</div><div><span class="Apple-tab-span" style="white-space: pre;"> </span>noncolin=.true.,lspinorb=.true.,starting_magnetization=0.,</div><div><span class="Apple-tab-span" style="white-space: pre;"> </span>nbnd=64,</div><div><span class="Apple-tab-span" style="white-space: pre;"> </span>nosym=.true.,</div><div>/</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 class="Apple-tab-span" style="white-space: pre;"> </span>diago_full_acc=.true.,<span class="Apple-tab-span" style="white-space: pre;"> </span>!increase empty bands accuracy</div><div>/</div><div>ATOMIC_SPECIES</div><div>Bi <span class="Apple-tab-span" style="white-space: pre;"> </span>208.98040 <span class="Apple-tab-span" style="white-space: pre;"> </span>Bi.rel-pbe-dn-kjpaw_psl.0.2.2.UPF</div><div>Se1<span class="Apple-tab-span" style="white-space: pre;"> </span>78.971<span class="Apple-tab-span" style="white-space: pre;"> </span>Se.rel-pbe-n-kjpaw_psl.0.2.UPF</div><div>Se2<span class="Apple-tab-span" style="white-space: pre;"> </span>78.971<span class="Apple-tab-span" style="white-space: pre;"> </span>Se.rel-pbe-n-kjpaw_psl.0.2.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>Bi<span class="Apple-tab-span" style="white-space: pre;"> </span>0.3990<span class="Apple-tab-span" style="white-space: pre;"> </span>0.3990<span class="Apple-tab-span" style="white-space: pre;"> </span>0.3990</div><div>Bi<span class="Apple-tab-span" style="white-space: pre;"> </span>0.6010<span class="Apple-tab-span" style="white-space: pre;"> </span>0.6010<span class="Apple-tab-span" style="white-space: pre;"> </span>0.6010</div><div>Se1<span class="Apple-tab-span" style="white-space: pre;"> </span>1.0000<span class="Apple-tab-span" style="white-space: pre;"> </span>1.0000<span class="Apple-tab-span" style="white-space: pre;"> </span>1.0000</div><div>Se2<span class="Apple-tab-span" style="white-space: pre;"> </span>0.2060<span class="Apple-tab-span" style="white-space: pre;"> </span>0.2060<span class="Apple-tab-span" style="white-space: pre;"> </span>0.2060</div><div>Se2<span class="Apple-tab-span" style="white-space: pre;"> </span>0.7940<span class="Apple-tab-span" style="white-space: pre;"> </span>0.7940<span class="Apple-tab-span" style="white-space: pre;"> </span>0.7940</div><div>K_POINTS crystal_b</div><div>5</div><div>0.00000 0.00000 0.00000 1 !gG</div><div>0.50000 0.50000 0.50000 1 !Z</div><div>0.50000 0.50000 -0.00000 1 !F</div><div>0.00000 0.00000 0.00000 1 !gG</div><div>0.00000 0.00000 -0.50000 1 !L1</div></div></div>
</div><style type="text/css">
a#ntes-pcmail-signature-default:hover {
text-decoration: underline;
color: #3593db;
cursor: pointer;
}
</style><!--😀-->
</div>
</body>
</html>