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</style><div class="default-font-1723383493842" dir="ltr"><p style="font-size:14px;">Dear all </p><p style="font-size:14px;"> I am trying to calculate the band structure of Bi2Se3 in the procession below:</p><p style="font-size:14px;">1.<span style="text-wrap:nowrap;">mpirun -np $SLURM_NTASKS pw.x < scf.in > scf.out</span></p><p style="font-size:14px;">2.<span style="text-wrap:nowrap;">mpirun -np $SLURM_NTASKS pw.x < bands.in > bands.out</span></p><p style="font-size:14px;">3.<span style="text-wrap:nowrap;">mpirun -np $SLURM_NTASKS bands.x < pp.bands.in > pp.bands.out</span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><br></span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;">However, after I finished this procession, the pp.bands.out file showed me the following information:</span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><br></span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"></span></p><p><strong> high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000</strong></p><p><strong> high-symmetry point: 0.0000 0.0000 0.2167 x coordinate 0.2167</strong></p><p><strong> high-symmetry point: 0.0000-0.5774 0.1445 x coordinate 0.2167</strong></p><p><strong> high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8119</strong></p><p><strong> high-symmetry point: -0.5000-0.2887 0.0722 x coordinate 1.3937</strong></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><br></span>It is difficult for me to understand why the x coordinate of the second point and the third point turned out to be same. I am wondering whether I have made any error in my <em>bands.in</em> file . The <em>bands.in</em> file is shown in the following lines. It is worth to mention that even if I change the number before !L from 20 to 1, the second and the third coordinate are still the same. </p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><br></p><p style="font-size:14px;">&CONTROL</p><p style="font-size:14px;"> calculation = 'bands'</p><p style="font-size:14px;"> etot_conv_thr = 5.0000000000d-05</p><p style="font-size:14px;"> forc_conv_thr = 1.0000000000d-04</p><p style="font-size:14px;"> outdir = './out/'</p><p style="font-size:14px;"> prefix = 'Bi2Se3'</p><p style="font-size:14px;"> pseudo_dir = '../pseudo/'</p><p style="font-size:14px;"> tprnfor = .true.</p><p style="font-size:14px;"> tstress = .true.</p><p style="font-size:14px;"> verbosity = 'high'</p><p style="font-size:14px;">/</p><p style="font-size:14px;">&SYSTEM</p><p style="font-size:14px;"> degauss = 1.4699723600d-02</p><p style="font-size:14px;"> ecutrho = 3.6000000000d+02</p><p style="font-size:14px;"> ecutwfc = 4.5000000000d+01</p><p style="font-size:14px;"> ibrav = 0</p><p style="font-size:14px;"> nat = 5</p><p style="font-size:14px;"> nosym = .true.</p><p style="font-size:14px;"> ntyp = 2</p><p style="font-size:14px;"> nbnd = 120</p><p style="font-size:14px;"> occupations = 'smearing'</p><p style="font-size:14px;"> smearing = 'cold'</p><p style="font-size:14px;"> noncolin = .true.</p><p style="font-size:14px;"> lspinorb = .true.</p><p style="font-size:14px;"> starting_magnetization(1) = 0.0d0</p><p style="font-size:14px;"> starting_magnetization(2) = 0.0d0</p><p style="font-size:14px;">/</p><p style="font-size:14px;">&ELECTRONS</p><p style="font-size:14px;"> conv_thr = 1.0000000000d-09</p><p style="font-size:14px;"> electron_maxstep = 80</p><p style="font-size:14px;"> mixing_beta = 4.0000000000d-01</p><p style="font-size:14px;">/</p><p style="font-size:14px;">ATOMIC_SPECIES</p><p style="font-size:14px;">Bi 208.9804 Bi.NC.FR.PBEsol.stringent.UPF</p><p style="font-size:14px;">Se 78.96 Se.NC.FR.PBEsol.stringent.UPF</p><p style="font-size:14px;">ATOMIC_POSITIONS crystal</p><p style="font-size:14px;">Bi 0.3990000000 0.3990000000 0.6970000000 </p><p style="font-size:14px;">Bi 0.6010000000 0.6010000000 0.3030000000 </p><p style="font-size:14px;">Se -0.0000000000 -0.0000000000 0.5000000000 </p><p style="font-size:14px;">Se 0.2060000000 0.2060000000 0.1180000000 </p><p style="font-size:14px;">Se 0.7940000000 0.7940000000 0.8820000000 </p><p style="font-size:14px;">K_POINTS crystal_b</p><p style="font-size:14px;">5</p><p style="font-size:14px;">0.00000 0.00000 0.0000 50 !G</p><p style="font-size:14px;">0.00000 0.00000 0.5000 20 !Z</p><p style="font-size:14px;">0.50000 0.50000 0.0000 50 !F</p><p style="font-size:14px;">0.00000 0.00000 0.0000 50 !G</p><p style="font-size:14px;">0.50000 0.00000 0.0000 20 !L</p><p style="font-size:14px;">CELL_PARAMETERS angstrom</p><p style="font-size:14px;"> -2.0690000000 -3.5836140000 0.0000000000</p><p style="font-size:14px;"> 2.0690000000 -3.5836140000 0.0000000000</p><p style="font-size:14px;"> 0.0000000000 2.3890750000 9.5466670000</p><div style="font-size:14px;"><br></div><p style="font-size:14px;">And my pp.bands.in file is in the following lines, I wish you could look through it, too.</p><p style="font-size:14px;"><br></p><p>&BANDS</p><p> outdir = './out'</p><p> prefix = 'Bi2Se3'</p><p> filband = 'Bi2Se3_prim.dat'</p><p>/</p><p style="font-size:14px;"><br></p><p style="font-size:14px;">I don't know what problem lead to this error coordinate. Could you please help me?</p><p style="font-size:14px;"><br></p><p style="font-size:14px;">Thank you very much!</p><p style="font-size:14px;"><br></p><p style="font-size:14px;">Zongyi Wang</p></div>