<div dir="ltr"><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">Dear Manu,<br>I tried your input, I did not have the error you got. However, I got one other problem:<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine punch_band_2d (1):<br> Problems with k points<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">looking into the source code, this problem is caused by "n1*n2 /= nks_eff". I don't understand very well the problem, but if I change the fourth line of your Kpoints list:<br>0.000000000 0.000000000 0.500000000 1.000000000<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">into<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">0.500000000 0.000000000 0.500000000 1.000000000<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">this problem can be solved. The only difference I can observe in the output by this change is that the number of kpoints changes from 7 to 8( it is not 6 as you indicate in the input, because symmetry may generate new kpoints). Paolo, do you have any comment on this?<br><br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><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><div class="gmail_quote">On 10 November 2014 15:11, 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 class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hi Ge,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks for letting know about the mistake.<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Here is my input and output file, still it is showing the same error. I made a new input file, then I did the calculations. Still itis showing the same error. I have attached the files. Please have a look.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Regards,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Nov 10, 2014 at 10:10 AM, 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 class="gmail_default" style="font-family:trebuchet ms,sans-serif">Dear Manu,<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">I think Paolo is right. You have to make two changes in your input for bands.x:<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">1. Make sure that prefix is consistent with your scf calculaiton,<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">2. Make sure that outdir is consistent with your scf calculation.<br></div><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">I correct these two mistakes in your input, and I can get the code run correctly.<br></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 10 November 2014 08:41, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">"prefix" must be the same in the scf and in the "bands" run<br>
<br>
P.<br>
<div><div><br>
On Sun, 2014-11-09 at 18:02 -0500, Manu Hegde wrote:<br>
> HI Ge,<br>
><br>
><br>
> Here is my input file and Kpoints. Still it is showing the same error.<br>
><br>
><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>
><br>
><br>
> On Fri, Nov 7, 2014 at 2:04 PM, xiaochuan Ge <<a href="mailto:ustc.scgyer@gmail.com" target="_blank">ustc.scgyer@gmail.com</a>><br>
> wrote:<br>
> Sorry I made a mistake, you do not set this variable by hand,<br>
> you should use kpoint 0 0 0 instead of using kpoint{gamma}<br>
><br>
><br>
> On Friday, November 7, 2014, xiaochuan Ge<br>
> <<a href="mailto:ustc.scgyer@gmail.com" target="_blank">ustc.scgyer@gmail.com</a>> wrote:<br>
> You may want to try to set "gamma_only=.false." In<br>
> your scf calculation.<br>
><br>
> On Friday, November 7, 2014, Manu Hegde<br>
> <<a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>> wrote:<br>
> Hello All,<br>
><br>
><br>
> I am using latest version if QE (5.1). Is the<br>
> error regarding gamma point fixed.? I was just<br>
> trying to plot the bands it was showing the<br>
> same error. I have gone through the previous<br>
> threads, I did what suggested by you guys. But<br>
> still it is showing the error. Any<br>
> suggestions?.<br>
><br>
> Error in routine bands (1):<br>
> gamma_only case not implemented<br>
><br>
><br>
> Regards,<br>
> Manu<br>
><br>
><br>
><br>
> --<br>
> ===================<br>
> Dr. Xiaochuan Ge (Giovanni)<br>
> Center for Functional Nanomaterials<br>
> Brookhaven national laboratory<br>
> ===================<br>
><br>
><br>
><br>
> --<br>
> ===================<br>
> Dr. Xiaochuan Ge (Giovanni)<br>
> Center for Functional Nanomaterials<br>
> Brookhaven national laboratory<br>
> ===================<br>
><br>
><br>
><br>
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</div></div><span><font color="#888888">--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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