<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hi Paolo,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">My outdir and prefix are consistent. I have double checked it. Could you please point me which file has the error?<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Nov 10, 2014 at 3:51 PM, 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"><span class="">On Mon, 2014-11-10 at 15:11 -0500, Manu Hegde wrote:<br>
<br>
> Here is my input and output file, still it is showing the same error.<br>
<br>
</span>no it doesn't. The mistake is yours.<br>
<br>
> I made a new input file, then I did the calculations. Still it is<br>
<div class="HOEnZb"><div class="h5">> showing the same error. I have attached the files. Please have a look.<br>
><br>
><br>
> Regards,<br>
><br>
> Manu<br>
><br>
><br>
><br>
><br>
><br>
><br>
> On Mon, Nov 10, 2014 at 10:10 AM, xiaochuan Ge <<a href="mailto:ustc.scgyer@gmail.com">ustc.scgyer@gmail.com</a>><br>
> wrote:<br>
> Dear Manu,<br>
><br>
> I think Paolo is right. You have to make two changes in your<br>
> input for bands.x:<br>
><br>
> 1. Make sure that prefix is consistent with your scf<br>
> calculaiton,<br>
><br>
> 2. Make sure that outdir is consistent with your scf<br>
> calculation.<br>
><br>
> I correct these two mistakes in your input, and I can get the<br>
> code run correctly.<br>
><br>
><br>
> ===================<br>
> Dr. Xiaochuan Ge (Giovanni)<br>
> Center for Functional Nanomaterials<br>
> Brookhaven national laboratory<br>
> ===================<br>
><br>
> On 10 November 2014 08:41, Paolo Giannozzi<br>
> <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br>
> "prefix" must be the same in the scf and in the<br>
> "bands" run<br>
><br>
> P.<br>
><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<br>
> showing the same error.<br>
> ><br>
> ><br>
> > &CONTROL<br>
> > calculation = 'scf' ,<br>
> > restart_mode = 'from_scratch' ,<br>
> > outdir =<br>
> '/home/manu/espresso-5.1/bin/GaO_K/' ,<br>
> > pseudo_dir =<br>
> '/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<br>
> 1 1 1<br>
> > Ga 0.841000000 0.500000000 0.685000000<br>
> 1 1 1<br>
> > Ga 0.659000000 1.000000000 0.315000000<br>
> 1 1 1<br>
> > Ga 0.591000000 0.500000000 0.795000000<br>
> 1 1 1<br>
> > Ga 0.409000000 0.500000000 0.205000000<br>
> 1 1 1<br>
> > Ga 0.341000000 1.000000000 0.685000000<br>
> 1 1 1<br>
> > Ga 0.159000000 0.500000000 0.315000000<br>
> 1 1 1<br>
> > Ga 0.091000000 1.000000000 0.795000000<br>
> 1 1 1<br>
> > O 0.996000000 0.500000000 0.253000000<br>
> 1 1 1<br>
> > O 0.827000000 1.000000000 0.439000000<br>
> 1 1 1<br>
> > O 0.834000000 1.000000000 0.891000000<br>
> 1 1 1<br>
> > O 0.673000000 0.500000000 0.561000000<br>
> 1 1 1<br>
> > O 0.666000000 0.500000000 0.109000000<br>
> 1 1 1<br>
> > O 0.496000000 1.000000000 0.253000000<br>
> 1 1 1<br>
> > O 0.504000000 1.000000000 0.747000000<br>
> 1 1 1<br>
> > O 0.327000000 0.500000000 0.439000000<br>
> 1 1 1<br>
> > O 0.334000000 0.500000000 0.891000000<br>
> 1 1 1<br>
> > O 0.166000000 1.000000000 0.109000000<br>
> 1 1 1<br>
> > O 0.173000000 1.000000000 0.561000000<br>
> 1 1 1<br>
> > O 0.000400000 0.500000000 0.747000000<br>
> 1 1 1<br>
> > K_POINTS tpiba_b<br>
> > 6<br>
> > 0.000000000 0.500000000 0.000000000<br>
> 1.000000000<br>
> > 0.500000000 0.500000000 0.000000000<br>
> 1.000000000<br>
> > 0.000000000 0.000000000 0.000000000<br>
> 1.000000000<br>
> > 0.500000000 0.000000000 0.500000000<br>
> 1.000000000<br>
> > 0.500000000 0.500000000 0.500000000<br>
> 1.000000000<br>
> > 0.000000000 0.500000000 0.500000000<br>
> 1.000000000<br>
> ><br>
> ><br>
> ><br>
> > On Fri, Nov 7, 2014 at 2:04 PM, xiaochuan Ge<br>
> <<a href="mailto:ustc.scgyer@gmail.com">ustc.scgyer@gmail.com</a>><br>
> > wrote:<br>
> > Sorry I made a mistake, you do not set this<br>
> variable by hand,<br>
> > you should use kpoint 0 0 0 instead of using<br>
> kpoint{gamma}<br>
> ><br>
> ><br>
> > On Friday, November 7, 2014, xiaochuan Ge<br>
> > <<a href="mailto:ustc.scgyer@gmail.com">ustc.scgyer@gmail.com</a>> wrote:<br>
> > You may want to try to set<br>
> "gamma_only=.false." In<br>
> > your scf calculation.<br>
> ><br>
> > On Friday, November 7, 2014, Manu<br>
> Hegde<br>
> > <<a href="mailto:mhegde@uwaterloo.ca">mhegde@uwaterloo.ca</a>> wrote:<br>
> > Hello All,<br>
> ><br>
> ><br>
> > I am using latest version if<br>
> QE (5.1). Is the<br>
> > error regarding gamma point<br>
> fixed.? I was just<br>
> > trying to plot the bands it<br>
> was showing the<br>
> > same error. I have gone<br>
> through the previous<br>
> > threads, I did what<br>
> suggested by you guys. But<br>
> > still it is showing the<br>
> error. Any<br>
> > suggestions?.<br>
> ><br>
> > Error in routine bands (1):<br>
> > gamma_only case not<br>
> 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>
> ><br>
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><br>
><br>
> --<br>
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine,<br>
> Italy<br>
> Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
><br>
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</div></div></blockquote></div><br></div>