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    <p>hello <br>
    </p>
    <p>in the bands.in you are specifying startingwfc = 'file', which
      means taht you are telling the program to get the starting wave
      functions from a file generate in a previous calculation. But your
      previous calculation was, if I have understood correctly,  the
      nscf.in where the kpoint were different in number and coordinates.
      The program is not able to read a wavefunction file for each of
      the kpoint and  your current calculation  crashes. <br>
    </p>
    <p>If you delete the startingwfc ='file' line from the input the
      program will most likely work. <br>
    </p>
    <p>regards  - pietro<br>
    </p>
    <p> <br>
    </p>
    <br>
    <div class="moz-cite-prefix">On 08/09/2018 14:59, venkatesh
      chandragiri wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CACS+pXOsx6PRau_MjG5E5qBsznCFXnduqH7nXRCC_q8pVrY74A@mail.gmail.com">
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                            <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"
                                moz-do-not-send="true">nscf.in</a> (with
                              pw.x), <a href="http://band.in"
                                moz-do-not-send="true">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"
                                moz-do-not-send="true">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"
                                moz-do-not-send="true">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"
                                moz-do-not-send="true">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"
                                moz-do-not-send="true">band.in</a> ..?</div>
                            <div><br>
                            </div>
                            <div>FYI: the <a href="http://nscf.in"
                                moz-do-not-send="true">nscf.in</a> file
                              almost similar with <a
                                href="http://band.in"
                                moz-do-not-send="true">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>
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      <pre wrap="">_______________________________________________
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