<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear espresso users,</div><div>I am very new to this code. Recently, I have done scf calculation for Mn2VGa and successfully completed it. Before doing scf, I have thoroughly checked the ecut_rho, ecut_wfc, k_mesh for the PAW potentials that have been used. I have used 9x9x9 k-mesh for 16 atom unit cell which give number of k-points 125. Everything works fine up to scf. Now, I try to calculate the band structure for a given k-path, by creating the input files such as <a href="http://nscf.in">nscf.in</a> (with pw.x), <a href="http://band.in">band.in</a> <span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">(with pw.x)</span> and <a href="http://bandx.in">bandx.in</a> <span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">(with bands.x)</span>. For simplicity, I have used same k_mesh (9x9x9) in the nscf calculation. Now I have some error in my <a href="http://band.in">band.in</a> <span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">(with pw.x)</span><span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent"> </span> calculation. </div><div><br></div><div>================= error is =====</div><div>   The potential is recalculated from file :<br>    /home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/MVG.save/charge-density.dat</div><div><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>    Error in routine read_wfc (29):<br>    cannot open restart file /home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/MVG.save/wfcup126 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>    stopping …</div><div><br></div><div>================================</div><div><br></div><div>My <a href="http://band.in">band.in</a> file is</div><div><br></div><div>=================</div><div><br></div><div> &control<br>   calculation = 'bands'<br>   restart_mode='from_scratch'<br>   prefix='MVG'<br>   tprnfor = .true.<br>   tstress = .true.<br>   verbosity='high'<br>   outdir = '/home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/'<br>   pseudo_dir = '/home2/phd/ph13d050/soft/qe-6.3/pseudo/upf_files'<br> /</div><div> &system<br>   ibrav= 0,<br>   celldm(1) = 10.96954,<br>   !celldm(3) = 0.6842,<br>   nat = 16,<br>   ntyp= 4,<br>   ecutwfc = 80,<br>   ecutrho = 400,<br>   starting_magnetization(2) = 0.7<br>   starting_magnetization(3) = 0.7<br>   starting_magnetization(4) = 0.4<br>   occupations = 'tetrahedra'<br>   degauss = 0.003,<br>   smearing = 'marzari-vanderbilt'<br>   nspin = 2<br> /</div><div> &electrons<br>   mixing_beta = 0.2,<br>   conv_thr = 1.0d-8,<br>   mixing_mode='local-TF'<br>   electron_maxstep=200<br>   diagonalization='cg'<br><b>   startingwfc='file'</b><br> /<br>&ions<br>   ion_dynamics = 'bfgs'<br>/</div><div>&cell<br>   cell_dynamics = 'bfgs'<br>/<br> <br> CELL_PARAMETERS {alat}<br>  1.003862527  0.000000000  0.000000000<br>  0.000000000  1.003862363 -0.000000044<br>  0.000000000 -0.000000044  1.003862363<br>ATOMIC_SPECIES<br> Ga 69.72300   Ga.pbe-dn-kjpaw_psl.0.2.UPF<br> Mn1 54.938000 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br> Mn2 54.938000 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>  V 50.94150   V.pbe-spnl-kjpaw_psl.1.0.0.UPF</div><div> ATOMIC_POSITIONS (crystal)<br>Ga      0.500000000  0.000000000  0.500000000<br>Ga      0.500000000  0.500000000  0.000000000<br>Ga      0.000000000  0.000000000  0.000000000<br>Ga      0.000000000  0.500000000  0.500000000<br>Mn1     0.749988367  0.249989736  0.750010264<br>Mn1     0.250011633  0.249989736  0.750010264<br>Mn1     0.749988367  0.750010264  0.249989736<br>Mn1     0.250011633  0.750010264  0.249989736<br>Mn2     0.250011523  0.249989721  0.249989721<br>Mn2     0.749988477  0.249989721  0.249989721<br>Mn2     0.250011523  0.750010279  0.750010279<br>Mn2     0.749988477  0.750010279  0.750010279<br>V       0.000000000  0.000000000  0.500000000<br>V      -0.000000000  0.500000000  0.000000000<br>V       0.500000000  0.000000000  0.000000000<br>V       0.500000000  0.500000000  0.500000000</div><div>K_POINTS crystal_b<br>7<br>0.5000000000   0.2500000000   0.7500000000   100<br>0.5000000000   0.5000000000   0.5000000000   100<br>0.0000000000   0.0000000000   0.0000000000   100<br>0.5000000000   0.0000000000   0.5000000000   100<br>0.5000000000   0.2500000000   0.7500000000   100<br>0.3750000000   0.3750000000   0.7500000000   100<br>0.0000000000   0.0000000000   0.0000000000   100<br>=======================</div><div><br></div><div>                   Is there any error that is connected to the input parameter <b>startingwfc='file'</b> in <a href="http://band.in">band.in</a> ..?</div><div><br></div><div>FYI: the <a href="http://nscf.in">nscf.in</a> file almost similar with <a href="http://band.in">band.in</a> expect the K_POINTS {automatic} and <span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">calculation = 'nscf'</span></div><div><span style="font:400 13.33px/19.99px Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent"><br></span></div><div>thanks in advance for your replies.</div><div><br></div><div>best wishes,</div><div>venkatesh</div></div></div></div></div></div></div></div></div></div></div></div>