<div dir="ltr"><br><div class="gmail_quote"><br><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif">Hi Ge,<br><br></div><div style="font-family:arial,helvetica,sans-serif">Thanks a bunch. Here is my bands.x input and output with error. My pw.x is working well, without any problem (both scf and nscf). When I run bands.x it is giving error. Here are my input and output files of both pw.x and bands.x. Please have a look.<br><br></div><div style="font-family:arial,helvetica,sans-serif">Regards,<br>Manu<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Nov 9, 2014 at 6:19 PM, xiaochuan Ge <span dir="ltr"><<a href="mailto:ustc.scgyer@gmail.com" target="_blank">ustc.scgyer@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="font-family:'trebuchet ms',sans-serif">Dear Manu,</div><div style="font-family:'trebuchet ms',sans-serif">I am a little bit confused, did you have the error with pw.x, or with band.x? Could you please provide a package including all of your input and output, so I can try to see if I can reproduce the error. </div></div><div class="gmail_extra"><span><br clear="all"><div><div><div dir="ltr">===================<br>Dr. Xiaochuan Ge (Giovanni)<div>Center for Functional Nanomaterials<br><div>Brookhaven national laboratory </div><div>===================</div></div></div></div></div>
<br></span><div><div><div class="gmail_quote">On 9 November 2014 18:02, Manu Hegde <span dir="ltr"><<a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif">HI Ge,<br><br></div><div style="font-family:arial,helvetica,sans-serif">Here is my input file and Kpoints. Still it is showing the same error.<br></div><div style="font-family:arial,helvetica,sans-serif"><br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/manu/espresso-5.1/bin/GaO_K/' ,<br> pseudo_dir = '/home/manu/espresso-5.1/pseudo/' ,<br> prefix = 'gafewband' ,<br> verbosity = 'default' ,<br> /<br> &SYSTEM<br> ibrav = 13,<br> A = 12.208 ,<br> B = 3.031 ,<br> C = 5.751 ,<br> cosAB = 0 ,<br> cosAC = -0.23 ,<br> cosBC = 0 ,<br> nat = 20,<br> ntyp = 2,<br> ecutwfc = 70 ,<br> ecutrho = 800 ,<br> nbnd = 90,<br> occupations = 'smearing' ,<br> degauss = 0.001 ,<br> smearing = 'gaussian' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 200,<br> conv_thr = 5.D-10 ,<br> startingpot = 'file' ,<br> startingwfc = 'atomic' ,<br> mixing_mode = 'TF' ,<br> mixing_beta = 0.4 ,<br> mixing_ndim = 10,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> Ga 69.72300 Ga.pbe-n-van.UPF <br> O 15.99400 O.pbe-van_ak.UPF <br>ATOMIC_POSITIONS crystal <br> Ga 0.909000000 1.000000000 0.205000000 1 1 1 <br> Ga 0.841000000 0.500000000 0.685000000 1 1 1 <br> Ga 0.659000000 1.000000000 0.315000000 1 1 1 <br> Ga 0.591000000 0.500000000 0.795000000 1 1 1 <br> Ga 0.409000000 0.500000000 0.205000000 1 1 1 <br> Ga 0.341000000 1.000000000 0.685000000 1 1 1 <br> Ga 0.159000000 0.500000000 0.315000000 1 1 1 <br> Ga 0.091000000 1.000000000 0.795000000 1 1 1 <br> O 0.996000000 0.500000000 0.253000000 1 1 1 <br> O 0.827000000 1.000000000 0.439000000 1 1 1 <br> O 0.834000000 1.000000000 0.891000000 1 1 1 <br> O 0.673000000 0.500000000 0.561000000 1 1 1 <br> O 0.666000000 0.500000000 0.109000000 1 1 1 <br> O 0.496000000 1.000000000 0.253000000 1 1 1 <br> O 0.504000000 1.000000000 0.747000000 1 1 1 <br> O 0.327000000 0.500000000 0.439000000 1 1 1 <br> O 0.334000000 0.500000000 0.891000000 1 1 1 <br> O 0.166000000 1.000000000 0.109000000 1 1 1 <br> O 0.173000000 1.000000000 0.561000000 1 1 1 <br> O 0.000400000 0.500000000 0.747000000 1 1 1 <br>K_POINTS tpiba_b <br>6 <br> 0.000000000 0.500000000 0.000000000 1.000000000 <br> 0.500000000 0.500000000 0.000000000 1.000000000 <br> 0.000000000 0.000000000 0.000000000 1.000000000 <br> 0.500000000 0.000000000 0.500000000 1.000000000 <br> 0.500000000 0.500000000 0.500000000 1.000000000 <br> 0.000000000 0.500000000 0.500000000 1.000000000 <br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Fri, Nov 7, 2014 at 2:04 PM, xiaochuan Ge <span dir="ltr"><<a href="mailto:ustc.scgyer@gmail.com" target="_blank">ustc.scgyer@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>Sorry I made a mistake, you do not set this variable by hand, you should use kpoint 0 0 0 instead of using kpoint{gamma}<div><div><span></span><br><br>On Friday, November 7, 2014, xiaochuan Ge <<a href="mailto:ustc.scgyer@gmail.com" target="_blank">ustc.scgyer@gmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You may want to try to set "gamma_only=.false." In your scf calculation. <span></span><br><br>On Friday, November 7, 2014, Manu Hegde <<a>mhegde@uwaterloo.ca</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif">Hello All,<br><br></div><div style="font-family:arial,helvetica,sans-serif">I am using latest version if QE (5.1). Is the error regarding gamma point fixed.? I was just trying to plot the bands it was showing the same error. I have gone through the previous threads, I did what suggested by you guys. But still it is showing the error. Any suggestions?.<br><br>Error in routine bands (1):<br> gamma_only case not implemented<br><br></div><div style="font-family:arial,helvetica,sans-serif">Regards,<br>Manu<br></div></div>
</blockquote><br><br>-- <br><div dir="ltr">===================<br>Dr. Xiaochuan Ge (Giovanni)<div>Center for Functional Nanomaterials<br><div>Brookhaven national laboratory </div><div>===================</div></div></div><br>
</blockquote><br><br>-- <br><div dir="ltr">===================<br>Dr. Xiaochuan Ge (Giovanni)<div>Center for Functional Nanomaterials<br><div>Brookhaven national laboratory </div><div>===================</div></div></div><br>
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