<html>
  <head>
    <meta content="text/html; charset=windows-1252"
      http-equiv="Content-Type">
  </head>
  <body text="#000000" bgcolor="#FFFFFF">
    Dear Mahesh,<br>
    it looks like there is an extra space in your double precision
    numbers for forc_conv_thr and etot_conv_thr. It should read "1.0D-3"
    and not "1.0 D-3".<br>
    <br>
    Best,<br>
    Florian<br>
    <br>
    --<br>
    Florian Altvater<br>
    PhD Candidate<br>
    Neaton group<br>
    UC Berkeley/LBNL<br>
    <br>
    <br>
    <div class="moz-cite-prefix">Am 12.12.2014 um 02:11 schrieb
      BhattMahesh Datt:<br>
    </div>
    <blockquote cite="mid:1418379083015.91055.unist@unist.ac.kr"
      type="cite">
      <div style="font-size:10pt;font-family:Dotum;">
        <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 style="!" "font-size:="" 10pt;"="">&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 style="font! -size: 10pt;">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 style="font-family:! Dotum; font-size: 10pt;"><br>
        </div>
        <div style="font-family: Dotum; fo
          nt-size: 10pt;">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>
        </div>
        <br>
        <br>
        <img moz-do-not-send="true"
src="http://mail.unist.ac.kr/mail/PutAck.jsp?ack_args=c2VudF9maWxlPW1iaGF0dDU0QHVuaXN0LmFjLmtyLy5TZW50LzE0MTgzNzkwODMwMTUuOTEwNTUudW5pc3Qmc2VuZF9kYXRlPTIwMTQxMjEyMTkxMTIzJnN1YmplY3Q9V2hhdCBpcyB3cm9uZyBpbiBpbnB1dCBmaWxlOiBjb250cm9sPw==&to_email=pw_forum@pwscf.org____________________________________________________________________________________________________________________________________"
          height="1" width="1" border="0">
        <br>
        <fieldset class="mimeAttachmentHeader"></fieldset>
        <br>
        <pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
      </div>
    </blockquote>
    <br>
  </body>
</html>