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<br><br><div class="gmail_quote">On Fri, Mar 8, 2013 at 9:44 AM, Banafshe Noori <span dir="ltr"><<a href="mailto:b_noori88@yahoo.com" target="_blank">b_noori88@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div><div style="font-size:14pt;font-family:tahoma,'new york',times,serif"><div dir="ltr"><font size="3">Dear all</font><br></div><div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:tahoma,'new york',times,serif" dir="ltr">
<font size="3">I have encountered with this error in relaxation of nanotubes.</font></div><font size="3">please guide me.<br><br></font><div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:tahoma,'new york',times,serif" dir="ltr">
<span style="font-weight:bold">from c_bands : error # 1</span><br style="font-weight:bold"><span style="font-weight:bold"> too many bands are not converged.</span></div><div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:tahoma,'new york',times,serif" dir="ltr">
<br></div><div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:tahoma,'new york',times,serif" dir="ltr"><br></div><div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:tahoma,'new york',times,serif" dir="ltr">
the file of relax.inp is:</div><div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:tahoma,'new york',times,serif" dir="ltr"><br></div><font style="font-family:'Arabic Transparent',Arial">&CONTROL<br>
title = 10.0cnt ,<br>
calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home//tmp' ,<br> pseudo_dir = '/home//espresso-4.3.2/pseudo/' ,<br>
prefix = cnt10<br> nstep = 1000<br> forc_conv_thr =
1.0d-5<br> tstress = .true. ,<br> tprnfor = .true.<br> verbosity = 'high'<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 45,<br>
celldm(3) =
0.1788941,<br> nat = 40,<br> ntyp = 1,<br> ecutwfc = 50 ,<br> occupations = 'smearing' ,<br> degauss = 0.05 ,<br>
smearing = 'methfessel-paxton'
,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-12<br> /<br> &IONS<br> ion_dynamics='bfgs'<br> /<br>ATOMIC_SPECIES<br> C 12.01078 C.pz-vbc.UPF <br> ATOMIC_POSITIONS angstrom <br>
C 3.927796042 -0.000000000 0.708057193<br>C 3.735609040 1.213758318 1.421947256<br>C 3.177835277 2.308778546 0.708050258<br>C 2.308774878 3.177668118 1.421952069<br>C 1.213765191 3.735351406
0.708056121<br>C -0.000000000 3.927607724 1.421941004<br>C -1.213765191 3.735351406 0.708056121<br>C -2.308774878 3.177668118 1.421952069<br>C -3.177835277 2.308778546 0.708050258<br>
C -3.735609040 1.213758318 1.421947256<br>C -3.927796042 0.000000000 0.708057193<br>C -3.735609040 -1.213758318 1.421947256<br>C -3.177835277 -2.308778546 0.708050258<br>C -2.308774878 -3.177668118 1.421952069<br>
C
-1.213765191 -3.735351406 0.708056121<br>C 0.000000000 -3.927607724 1.421941004<br>C 1.213765191 -3.735351406 0.708056121<br>C 2.308774878 -3.177668118 1.421952069<br>C 3.177835277 -2.308778546 0.708050258<br>
C 3.735609040 -1.213758318 1.421947256<br>C 3.735609040 -1.213758318 -1.421947256<br>C 3.177835277 -2.308778546 -0.708050258<br>C 2.308774878 -3.177668118 -1.421952069<br>C 1.213765191 -3.735351406
-0.708056121<br>C 0.000000000 -3.927607724 -1.421941004<br>C -1.213765191 -3.735351406 -0.708056121<br>C -2.308774878 -3.177668118 -1.421952069<br>C -3.177835277 -2.308778546 -0.708050258<br>
C -3.735609040 -1.213758318 -1.421947256<br>C -3.927796042 0.000000000 -0.708057193<br>C -3.735609040 1.213758318 -1.421947256<br>C -3.177835277 2.308778546 -0.708050258<br>C -2.308774878 3.177668118 -1.421952069<br>
C -1.213765191 3.735351406
-0.708056121<br>C -0.000000000 3.927607724 -1.421941004<br>C 1.213765191 3.735351406 -0.708056121<br>C 2.308774878 3.177668118 -1.421952069<br>C 3.177835277 2.308778546 -0.708050258<br>
C 3.735609040 1.213758318 -1.421947256<br>C 3.927796042 0.000000000 -0.708057193<br>K_POINTS automatic <br> 1 1 7 1 1 1 <br></font><br></div></div><br></blockquote><div>Hi B. Noori, </div><div>
</div><div>First set <span style="font-family:'Arabic Transparent',Arial">conv_thr = 1.0d-12 to small tolerance and see what happens?</span></div><div><span style="font-family:'Arabic Transparent',Arial">If you fail, then set</span></div>
<div>Try diagonalization='cg' </div><div>Also see the documentation, here is link : <a href="http://www.quantum-espresso.org/?page_id=362#5.6" target="_blank">http://www.quantum-espresso.org/?page_id=362#5.6</a></div>
<div><br></div><div>Hope it helps.</div><div><br></div><div>Good luck !!</div><div><div style="text-align:left">==========================================</div><div style="text-align:left">Sonu Kumar</div>
<div style="text-align:left">Phd Student, Physics Department</div><div style="text-align:left">Indian Institute of Technology, Delhi-110016, India</div><div style="text-align:left">mail: <a href="mailto:1009ukumar@gmail.com" target="_blank">1009ukumar@gmail.com</a></div>
<div style="text-align:left">web: <a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br></div><div style="text-align:left">========================================== <b> </b></div></div>
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