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</style><div class="default-font-1737113790539" dir="ltr"><p style="font-size:14px;">Dear all</p><p style="font-size:14px;"> I am facing an error when dealing with the Fermi surface.</p><p style="font-size:14px;"> I followed QE's tutorial and calculate as in the following procedure.</p><p style="font-size:14px;"><br></p><p style="text-wrap-mode:wrap;"><span style="text-wrap-mode:nowrap;"><strong>mpirun -np 32 pw.x < scf.in > scf.out</strong></span></p><p style="text-wrap-mode:wrap;"><strong><span style="text-wrap-mode:nowrap;">mpirun -np 32 pw.x < bands.in > bands.out</span></strong></p><p style="text-wrap-mode:wrap;"><strong><span style="text-wrap-mode:nowrap;">mpirun -np 4 fs.x < map.in > map.out</span></strong></p><p style="font-size:14px;"><br></p><p style="font-size:14px;"> My scf calculation file scf.in reads:</p><p style="font-size:14px;"> </p><p style="font-size:14px;"><strong>&CONTROL</strong></p><p style="font-size:14px;"><strong> calculation = 'scf'</strong></p><p style="font-size:14px;"><strong> etot_conv_thr = 3.0000000000d-05</strong></p><p style="font-size:14px;"><strong> forc_conv_thr = 1.0000000000d-04</strong></p><p style="font-size:14px;"><strong> outdir = './out/'</strong></p><p style="font-size:14px;"><strong> prefix = 'VSe2'</strong></p><p style="font-size:14px;"><strong> pseudo_dir = './pseudo/'</strong></p><p style="font-size:14px;"><strong> tprnfor = .true.</strong></p><p style="font-size:14px;"><strong> tstress = .true.</strong></p><p style="font-size:14px;"><strong> verbosity = 'high'</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>&SYSTEM</strong></p><p style="font-size:14px;"><strong> degauss = 1.4699723600d-02</strong></p><p style="font-size:14px;"><strong> ecutrho = 2.8000000000d+02</strong></p><p style="font-size:14px;"><strong> ecutwfc = 3.5000000000d+01</strong></p><p style="font-size:14px;"><strong> ibrav = 0</strong></p><p style="font-size:14px;"><strong> nat = 3</strong></p><p style="font-size:14px;"><strong> nosym = .false.</strong></p><p style="font-size:14px;"><strong> ntyp = 2</strong></p><p style="font-size:14px;"><strong> occupations = 'smearing'</strong></p><p style="font-size:14px;"><strong> smearing = 'mp'</strong></p><p style="font-size:14px;"><strong> nbnd=18</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>&ELECTRONS</strong></p><p style="font-size:14px;"><strong> conv_thr = 6.0000000000d-10</strong></p><p style="font-size:14px;"><strong> electron_maxstep = 80</strong></p><p style="font-size:14px;"><strong> mixing_beta = 4.0000000000d-01</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>ATOMIC_SPECIES</strong></p><p style="font-size:14px;"><strong>Se 78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF</strong></p><p style="font-size:14px;"><strong>V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF</strong></p><p style="font-size:14px;"><strong>ATOMIC_POSITIONS crystal</strong></p><p style="font-size:14px;"><strong>V 0.0000000000 0.0000000000 0.0000000000 </strong></p><p style="font-size:14px;"><strong>Se 0.6666700000 0.3333300000 0.74836601 </strong></p><p style="font-size:14px;"><strong>Se 0.3333300000 0.6666700000 0.25163399 </strong></p><p style="font-size:14px;"><strong>K_POINTS automatic</strong></p><p style="font-size:14px;"><strong>12 12 6 0 0 0</strong></p><p style="font-size:14px;"><strong>CELL_PARAMETERS angstrom</strong></p><p style="font-size:14px;"><strong> 3.2400000000 0.0000000000 0.0000000000</strong></p><p style="font-size:14px;"><strong> -1.6200000000 2.8059223083 0.0000000000</strong></p><p style="font-size:14px;"><strong> 0.0000000000 0.0000000000 6.1200000000</strong></p><div style="font-size:14px;"><br></div><p style="font-size:14px;">My bands calculation file bands.in reads:</p><p style="font-size:14px;"><strong>&CONTROL</strong></p><p style="font-size:14px;"><strong> calculation = 'bands'</strong></p><p style="font-size:14px;"><strong> etot_conv_thr = 3.0000000000d-05</strong></p><p style="font-size:14px;"><strong> forc_conv_thr = 1.0000000000d-04</strong></p><p style="font-size:14px;"><strong> outdir = './out/'</strong></p><p style="font-size:14px;"><strong> prefix = 'VSe2'</strong></p><p style="font-size:14px;"><strong> pseudo_dir = './pseudo/'</strong></p><p style="font-size:14px;"><strong> tprnfor = .true.</strong></p><p style="font-size:14px;"><strong> tstress = .true.</strong></p><p style="font-size:14px;"><strong> verbosity = 'high'</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>&SYSTEM</strong></p><p style="font-size:14px;"><strong> degauss = 1.4699723600d-02</strong></p><p style="font-size:14px;"><strong> ecutrho = 2.8000000000d+02</strong></p><p style="font-size:14px;"><strong> ecutwfc = 3.5000000000d+01</strong></p><p style="font-size:14px;"><strong> ibrav = 0</strong></p><p style="font-size:14px;"><strong> nat = 3</strong></p><p style="font-size:14px;"><strong> nosym = .false.</strong></p><p style="font-size:14px;"><strong> ntyp = 2</strong></p><p style="font-size:14px;"><strong> occupations = 'smearing'</strong></p><p style="font-size:14px;"><strong> smearing = 'mp'</strong></p><p style="font-size:14px;"><strong> nbnd=18</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>&ELECTRONS</strong></p><p style="font-size:14px;"><strong> conv_thr = 6.0000000000d-10</strong></p><p style="font-size:14px;"><strong> electron_maxstep = 80</strong></p><p style="font-size:14px;"><strong> mixing_beta = 4.0000000000d-01</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><strong>ATOMIC_SPECIES</strong></p><p style="font-size:14px;"><strong>Se 78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF</strong></p><p style="font-size:14px;"><strong>V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF</strong></p><p style="font-size:14px;"><strong>ATOMIC_POSITIONS crystal</strong></p><p style="font-size:14px;"><strong>V 0.0000000000 0.0000000000 0.0000000000 </strong></p><p style="font-size:14px;"><strong>Se 0.6666700000 0.3333300000 0.74836601 </strong></p><p style="font-size:14px;"><strong>Se 0.3333300000 0.6666700000 0.25163399 </strong></p><p style="font-size:14px;"><strong>K_POINTS automatic</strong></p><p style="font-size:14px;"><strong>36 36 18 0 0 0</strong></p><p style="font-size:14px;"><strong>CELL_PARAMETERS angstrom</strong></p><p style="font-size:14px;"><strong> 3.2400000000 0.0000000000 0.0000000000</strong></p><p style="font-size:14px;"><strong> -1.6200000000 2.8059223083 0.0000000000</strong></p><p style="font-size:14px;"><strong> 0.0000000000 0.0000000000 6.1200000000</strong></p><p style="font-size:14px;"><br></p><p style="font-size:14px;">After these two steps, all of my output files scf.out and bands.out looks normal. However when I start to do my Fermi surface calculation, something went wrong.</p><p style="font-size:14px;"><br></p><p style="font-size:14px;">My input file map.in for Fermi surface reads:</p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><strong>&fermi</strong></p><p style="font-size:14px;"><strong> outdir = "./out/"</strong></p><p style="font-size:14px;"><strong> prefix = "VSe2"</strong></p><p style="font-size:14px;"><strong>/</strong></p><p style="font-size:14px;"><br></p><p style="font-size:14px;">The error QE feedback to me is</p><p style="font-size:14px;"><br></p><p> <strong>Error in routine fill_fs_grid (30):</strong></p><p><strong> cannot locate k point</strong></p><p style="font-size:14px;">I don't where had I went wrong? 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>