<div dir="ltr"><font size="4">Dear QE developer and Users,</font><div><font size="4"><br></font></div><div><font size="4">I want to calculate the parity of occupied levels in some K-points with QE,</font></div><div><font size="4"><br></font></div><div><font size="4">When I turned the Spin-Orbit interaction </font><span style="font-size:large">off</span><span style="font-size:large"> in "<a href="http://scf.in">scf.in</a>" file (graphene as sample material) it gave me an expected result, such that the parity </span></div><div><font size="4"><br></font></div><div><font size="4">expectation values of bands are equal to +1 and -1 which is normal. But by turning the Spin-Orbit interaction </font><span style="font-size:large">on </span><span style="font-size:large">in "<a href="http://scf.in">scf.in</a>" file and running </span></div><div><span style="font-size:large"><br></span></div><div><span style="font-size:large">"<a href="http://bands.in">bands.in</a>" </span><span style="font-size:large">with "Bands.x" after "<a href="http://scf.in">scf.in</a>" it gave the parity expectation values equal to +2 and -2, I confused by this result. The "<a href="http://scf.in">scf.in</a>" and "sc.out" </span></div><div><span style="font-size:large"><br></span></div><div><span style="font-size:large">and "bands.out" </span><span style="font-size:large">are </span><span style="font-size:large">attached </span><span style="font-size:large">below. </span></div><div><font size="4"><br></font></div><div><font size="4">I want to know is it normal to being parity expectation values equal to +2 and -2 in presence of Spin-Orbit coupling? if I did make mistake how </font></div><div><font size="4"><br></font></div><div><font size="4">can I fix it?</font></div><div><br></div><div><font size="4">I'll appreciate anyone helping me to solve this problem.</font></div><div><font size="4"><br></font></div><div><font size="4">Sincerely Yours</font></div><div><font size="4"><br></font></div><div><font size="4">Riemann</font></div><div><br></div><div><br></div><div><div> &control</div><div>! calculation type self consistent</div><div> calculation = 'scf'</div><div> wf_collect = .true. ,</div><div> prefix = './mol'<span class="" style="white-space:pre"> </span></div><div> pseudo_dir = './'<span class="" style="white-space:pre"> </span></div><div> outdir = './'<span class="" style="white-space:pre"> </span></div><div> wf_collect = .true.</div><div> verbosity = 'high'</div><div> /</div><div> &system</div><div> ibrav = 4</div><div> celldm(1) = 4.65303296132007217931</div><div> celldm(3) = 4.87408610885458976441</div><div> nat = 2<span class="" style="white-space:pre"> </span></div><div> ntyp = 1</div><div> ecutwfc = 30<span class="" style="white-space:pre"> </span></div><div> ecutrho = 240</div><div> occupations = 'smearing'</div><div>! occupations = 'tetrahedra'</div><div> degauss = 0.01</div><div>! noncolin = .true. ,</div><div>! lspinorb = .true. ,</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0e-8</div><div> mixing_beta = 0.1</div><div> mixing_mode = 'local-TF'</div><div> electron_maxstep = 100</div><div> /</div><div> &ions<span class="" style="white-space:pre"> </span></div><div> /</div><div>ATOMIC_SPECIES</div><div>C 12.0107 C.pbe-rrkjus.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>C 0.666666666 0.333333333 0.000000000</div><div>C 0.333333333 0.666666666 0.000000000</div><div>K_POINTS crystal</div><div>1</div><div>0.50000000 0.00000000 0.00000000 1</div></div><div><br></div><div>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div><div>Bands.out Without Spin-Orbit </div><div>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div><div><div><br></div><div> Program BANDS v.5.1.1 starts on 14Feb2016 at 0:40:22 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 4 processors</div><div> R & G space division: proc/nbgrp/npool/nimage = 4</div><div><br></div><div> Info: using nr1, nr2, nr3 values from input</div><div><br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div><br></div><div> IMPORTANT: XC functional enforced from input :</div><div> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)</div><div> Any further DFT definition will be discarded</div><div> Please, verify this is what you really want</div><div><br></div><div> file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized</div><div> </div><div> Parallelization info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Min 90 46 14 6690 2351 432</div><div> Max 91 47 18 6703 2359 436</div><div> Sum 361 187 61 26787 9421 1737</div><div> </div><div><br></div><div> negative rho (up, down): 2.652E-05 0.000E+00</div><div> high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.0000</div><div><br></div><div> Plottable bands written to file mol.band.gnu</div><div> Bands written to file mol.band</div><div><br></div><div> **************************************************************************</div><div><br></div><div> xk=( 0.50000, 0.28868, 0.00000 )</div><div><br></div><div> point group D_2h (mmm) </div><div> there are 8 classes</div><div> the character table:</div><div><br></div><div> E C2_z C2_y C2_x i s_xy s_xz s_yz </div><div>A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00</div><div>B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00</div><div>B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00</div><div>B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00</div><div>A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00</div><div>B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00</div><div>B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00</div><div>B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00</div><div><br></div><div> the symmetry operations in each class:</div><div> E 1</div><div> C2_z 2</div><div> C2_y 3</div><div> C2_x 4</div><div> i 5</div><div> s_xy 6</div><div> s_xz 7</div><div> s_yz 8</div><div><br></div><div> Band symmetry, D_2h (mmm) point group:</div><div><br></div><div> e( 1 - 1) = -14.86312 eV 1 --> B_2u </div><div> e( 2 - 2) = -13.83663 eV 1 --> A_g </div><div> e( 3 - 3) = -7.01653 eV 1 --> B_3u </div><div> e( 4 - 4) = -3.02267 eV 1 --> B_3g </div><div> e( 5 - 5) = 1.03648 eV 1 --> B_1u </div><div> e( 6 - 6) = 6.84967 eV 1 --> A_g </div><div> e( 7 - 7) = 10.01521 eV 1 --> B_2u </div><div> e( 8 - 8) = 10.21035 eV 1 --> A_g </div><div><br></div><div> **************************************************************************</div><div> </div><div> BANDS : 0.73s CPU 1.04s WALL</div><div><br></div><div> </div><div> This run was terminated on: 0:40:23 14Feb2016 </div><div><br></div><div>=------------------------------------------------------------------------------=</div><div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div></div><div><br></div><div><div>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div><div>Bands.out With Spin-Orbit </div><div>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div><div><div><br></div><div> Program BANDS v.5.1.1 starts on 14Feb2016 at 0:57:14 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 4 processors</div><div> R & G space division: proc/nbgrp/npool/nimage = 4</div><div><br></div><div> Info: using nr1, nr2, nr3 values from input</div><div><br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div><br></div><div> IMPORTANT: XC functional enforced from input :</div><div> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)</div><div> Any further DFT definition will be discarded</div><div> Please, verify this is what you really want</div><div><br></div><div> file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized</div><div> </div><div> Parallelization info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Min 90 46 14 6690 2351 432</div><div> Max 91 47 18 6703 2359 436</div><div> Sum 361 187 61 26787 9421 1737</div><div> </div><div><br></div><div> negative rho (up, down): 2.651E-05 0.000E+00</div><div> high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.0000</div><div><br></div><div> Plottable bands written to file mol.band.gnu</div><div> Bands written to file mol.band</div><div><br></div><div> **************************************************************************</div><div><br></div><div> xk=( 0.50000, 0.28868, 0.00000 )</div><div><br></div><div> double point group D_2h (mmm) </div><div> there are 10 classes and 2 irreducible representations</div><div> the character table:</div><div><br></div><div> E -E C2 C2' C2'' i -i s_v s_v' s_v''</div><div> -C2 -C2' -C2'' -s_v -s_v' -s_v'</div><div>G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00</div><div>G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00</div><div><br></div><div> the symmetry operations in each class:</div><div> E 1</div><div> C2 -C2 2 -2</div><div> C2' -C2' 3 -3</div><div> C2'' -C2'' 4 -4</div><div> i 5</div><div> s_v -s_v 6 -6</div><div> s_v'-s_v' 7 -7</div><div> s_v''-s_v' 8 -8</div><div> -E -1</div><div> -i -5</div><div><br></div><div> Band symmetry, D_2h (mmm) double point group:</div><div><br></div><div> e( 1 - 2) = -14.86296 eV 2 --> G_5- </div><div> e( 3 - 4) = -13.83647 eV 2 --> G_5+ </div><div> e( 5 - 6) = -7.01634 eV 2 --> G_5- </div><div> e( 7 - 8) = -3.02256 eV 2 --> G_5+ </div><div> e( 9 - 10) = 1.03660 eV 2 --> G_5- </div><div> e( 11 - 12) = 6.84981 eV 2 --> G_5+ </div><div> e( 13 - 14) = 10.00945 eV 2 --> G_5- </div><div> e( 15 - 16) = 10.20230 eV 2 --> G_5+ </div><div><br></div><div> **************************************************************************</div><div> </div><div> BANDS : 2.20s CPU 2.59s WALL</div><div><br></div><div> </div><div> This run was terminated on: 0:57:17 14Feb2016 </div><div><br></div><div>=------------------------------------------------------------------------------=</div><div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div></div><div></div></div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr">-- <br>PhD. student of Physics<br>Physics Department of Damghan University <br>Tel : +98 938 903 6759<br>P.O.Box:36716-41167<br>Damghan, Iran</div></div></div></div></div>
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