<div dir="ltr">What is your restart_mode ?<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Dec 12, 2014 at 3:55 PM, Florian Altvater <span dir="ltr"><<a href="mailto:altvater@berkeley.edu" target="_blank">altvater@berkeley.edu</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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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>Am 12.12.2014 um 02:11 schrieb
BhattMahesh Datt:<br>
</div>
<blockquote type="cite">
<div style="font-size:10pt;font-family:Dotum"><div><div class="h5">
<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><div><div><div class="h5">
<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></div><div><div><div class="h5"><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></div><span class=""><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>
</span></div><span class="">
<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>
</span></div>
<br>
<br>
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