<p dir="ltr">I see dome unwanted characters like "!" and   in the input file. Please check it.</p>
<div class="gmail_quote">On 12-Dec-2014 4:21 pm, "Giovanni Cantele" <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">There are “strange characters in several points (e.g. in ATOMIC_POSITIONS I see a “!” and a "&n bsp;@ that might cause problems).<div><br></div><div>As far as the CONTROL namelist is concerned, maybe the problem is the space between “1.0” and “D-3”, “D-4” in forc_conv_thr and etot_conv_thr variables.</div><div><br></div><div><br><div><blockquote type="cite"><div>On 12 Dec 2014, at 11:11, BhattMahesh Datt <<a href="mailto:mbhatt54@unist.ac.kr" target="_blank">mbhatt54@unist.ac.kr</a>> wrote:</div><br><div>
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<span style="font-size:10pt">Hi all,</span><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt">I am attaching here two files input and output for Be. Plz let me know where is the problem in control in input file? I hope for some corrections in my input file, especially in control.</div><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt"><div style="font-size:10pt">&control</div><div style="font-size:10pt">calculation = 'scf'</div><div style="font-size:10pt">outdir = './tmp/'</div><div style="font-size:10pt">prefix = 'be0001'</div><div style="font-size:10pt">forc_conv_thr = 1.0 D-3</div><div style="font-size:10pt">etot_conv_thr = 1.0 D-4</div><div style="font-size:10pt">tprnfor = .true.</div><div style="font-size:10pt">nstep = 2</div><div style="font-size:10pt">/</div><div>&system</div><div style="font-size:10pt">ibrav = 4</div><div style="font-size:10pt">celldm(1) = 4.247</div><div style="font-size:10pt">celldm(3) = 16.0</div><div style="font-size:10pt">nat = 12</div><div style="font-size:10pt">ntyp = 1</div><div style="font-size:10pt">nbnd = 20</div><div style="font-size:10pt">occupations = 'smearing'</div><div style="font-size:10pt">smearing = 'marzari-vanderbilt'</div><div style="font-size:10pt">degauss = 0.05</div><div style="font-size:10pt">ecutwfc = 22.0</div><div style="font-size:10pt">/</div><div style="font-size:10pt">&electrons</div><div style="font-size:10pt">/</div><div style="font-size:10pt">ATOMIC_SPECIES</div><div style="font-size:10pt">Be 1.0 Be.pbe-rrkjus.UPF</div><div style="font-size:10pt">ATOMIC_POSITIONS alat</div><div style="font-size:10pt">Be 0.000000000 -0.288675135 4.35966!
7099</div><div style="font-size:10pt">Be 0.000000000 &n
bsp; 0.288675135 3.548485449</div><div style="font-size:10pt">Be 0.000000000 -0.288675135 2.754655986</div><div style="font-size:10pt">Be 0.000000000 0.2886755135 1.965554700</div><div style="font-size:10pt">Be 0.000000000 0.288675135 1.965554700</div><div style="font-size:10pt">Be 0.000000000 -0.288675135 1.178901500</div><div style="font-size:10pt">Be 0.000000000 0.288675135 0.392919700</div><div style="font-size:10pt">Be 0.000000000 -0.288675135 -0.392919700</div><div>Be 0.000000000 0.2886755135 -1.178901500</div><div style="font-size:10pt">Be 0.000000000 -0.288675135 -1.965554700</div><div style="font-size:10pt">Be 0.000000000 0.288675135 -2.754655986</div><div style="font-size:10pt">Be 0.000000000 -0.288675135 3.548485449</div><div style="font-size:10pt">Be 0.000000000 0.288675135 -4.359667099</div><div style="font-size:10pt">K-POINTS automatic</div><div style="font-size:10pt">15 15 1 0 0 0</div><div><br></div></div><div style="font-family:Dotum;font-size:10pt"><br></div><div><br></div><div>Be_pw.in:</div><div style="font-family:Dotum;font-size:10pt"><br></div><div><div> stopping ...</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> !
; stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div></div><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt">Regards</div><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt">Mahesh Bhatt</div><div style="font-family:Dotum;font-size:10pt">Postdoc</div><div style="font-family:Dotum;font-size:10pt">UNIST, Korea</div>
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-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>
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