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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 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>
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