<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Dr. <a style="text-align:left;color:rgb(102,102,102);text-transform:none;text-indent:0px;letter-spacing:normal;font-family:helvetica,arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:400;text-decoration:none;word-spacing:0px;white-space:normal;background-color:transparent" href="https://www.mail-archive.com/search?l=users@lists.quantum-espresso.org&q=from:%22Pietro+Delugas%22" rel="nofollow"><span style="color:rgb(102,102,102);text-decoration:none"><span style="color:rgb(102,102,102);text-decoration:none">Pietro Delugas</span></span></a></div><div dir="ltr"><br></div><div>thanks for you reply. Now pw.x <a href="http://bands.in">bands.in</a> works fine without error. However, I have not got any data in plotbands.xmgr.* and a pdf file generated from ps2pdf <<a href="http://plotband.ps">plotband.ps</a>> , do not contain any data to be plot. please check my <a href="http://bandx.in">bandx.in</a> (run with bandx.x) and <a href="http://plotbands.in">plotbands.in</a> (run with plotbands.x) as given below.</div><div><br></div><div>====================<a href="http://bandx.in">bandx.in</a>===========</div><div>&BANDS<br> outdir='/home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/'<br> prefix='MVG'<br> filband="bandx.dat"<br> /<br>===============</div><div><br></div><div>=====================<a href="http://plotbands.in">plotbands.in</a>=============</div><div>bandx.dat<br>-6,3<br>plotbands.xmgr<br><a href="http://plotbands.ps">plotbands.ps</a><br>18.1295<br>1.0,0<br>===================</div><div><br></div><div>thanks </div><div><br></div><div>venkatesh</div></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, Sep 8, 2018 at 6:29 PM venkatesh chandragiri <<a href="mailto:venkyphysicsiitm@gmail.com">venkyphysicsiitm@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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" target="_blank">nscf.in</a> (with pw.x), <a href="http://band.in" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">band.in</a> ..?</div><div><br></div><div>FYI: the <a href="http://nscf.in" target="_blank">nscf.in</a> file almost similar with <a href="http://band.in" target="_blank">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>
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