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</style><div class="default-font-1724850085242" dir="ltr"><p style="font-size:14px;">Dear all</p><p style="font-size:14px;"> I am trying to compute a system with spin-orbit couple by using QE7.3. However, I am stopped by some problem when doing scf calculation. This is my scf.in file.</p><p style="font-size:14px;"><br></p><p style="font-size:14px;">&CONTROL</p><p style="font-size:14px;"> calculation = 'scf'</p><p style="font-size:14px;"> etot_conv_thr = 1.0000000000d-04</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 = 'La2BiO2'</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 = 4.0000000000d+02</p><p style="font-size:14px;"> ecutwfc = 5.0000000000d+01</p><p style="font-size:14px;"> ibrav = 0</p><p style="font-size:14px;"> nat = 10</p><p style="font-size:14px;"> nosym = .true.</p><p style="font-size:14px;"> ntyp = 3</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;"> starting_magnetization(3) = 0.0d0</p><p style="font-size:14px;">/</p><p style="font-size:14px;">&ELECTRONS</p><p style="font-size:14px;"> conv_thr = 2.0000000000d-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.rel-pbe-dn-rrkjus_psl.1.0.0.UPF</p><p style="font-size:14px;">La 138.90547 La.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF</p><p style="font-size:14px;">O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF</p><p style="font-size:14px;">ATOMIC_POSITIONS crystal</p><p style="font-size:14px;">La 0.0000000000 0.0000000000 0.3465200000 </p><p style="font-size:14px;">La 0.0000000000 0.0000000000 0.6534800000 </p><p style="font-size:14px;">La 0.5000000000 0.5000000000 0.8465200000 </p><p style="font-size:14px;">La 0.5000000000 0.5000000000 0.1534800000 </p><p style="font-size:14px;">Bi 0.0000000000 0.0000000000 0.0000000000 </p><p style="font-size:14px;">Bi 0.5000000000 0.5000000000 0.5000000000 </p><p style="font-size:14px;">O 0.0000000000 0.5000000000 0.2500000000 </p><p style="font-size:14px;">O 0.0000000000 0.5000000000 0.7500000000 </p><p style="font-size:14px;">O 0.5000000000 0.0000000000 0.2500000000 </p><p style="font-size:14px;">O 0.5000000000 0.0000000000 0.7500000000 </p><p style="font-size:14px;">K_POINTS automatic</p><p style="font-size:14px;">8 8 3 0 0 0</p><p style="font-size:14px;">CELL_PARAMETERS angstrom</p><p style="font-size:14px;"> 4.0850000000 0.0000000000 0.0000000000</p><p style="font-size:14px;"> 0.0000000000 4.0850000000 0.0000000000</p><p style="font-size:14px;"> 0.0000000000 0.0000000000 13.9870000000</p><div style="font-size:14px;"><br></div><p style="font-size:14px;">I sbatch the calculation with the command <span style="text-wrap:nowrap;">mpirun -np 64 pw.x < scf.in > scf.out.</span></p><p style="font-size:14px;">But the program returned some error to me , this is the error it shows</p><p><strong>Error in routine spinor (1):</strong></p><p><strong> j and l not compatible</strong></p><p style="font-size:14px;"><br></p><p style="font-size:14px;">I can't understand what the error means and where should I adjust my parameters. Could you please tell me how to solve the problem?<br></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>