<div dir="ltr">Thanks for your answer Bruce,<div><br></div><div>I had not read the instructions for reporting bugs and that is why I did not send the log file. I have found the datoms.log and dartemis.log files:</div><div><br></div><div>datoms:</div><div><br></div><div><div>Started at 2016-06-03T11:23:45</div><div>Win7Home Premium (64-bit) Service Pack 1<span class="" style="white-space:pre">     </span>Service Pack 16176012107681</div><div><br></div><div>PATH is:</div><div><span class="" style="white-space:pre">        </span>C:\Windows\system32;C:\Windows;C:\Windows\System32\Wbem;C:\Users\Jesus\AppData\Roaming\DemeterPerl\c\bin;C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\bin;C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\bin;C:\Users\Jesus\AppData\Roaming\DemeterPerl\c\bin\gnuplot\bin</div><div><br></div><div>perl version: v5.18.2</div><div><br></div><div>@INC:</div><div><span class="" style="white-space:pre">       </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread</div><div><span class="" style="white-space:pre">  </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib</div><div><span class="" style="white-space:pre">   </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/vendor/lib</div><div><span class="" style="white-space:pre"> </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/lib</div><div><span class="" style="white-space:pre">        </span>.</div><div>Demeter version 0.9.24</div><div><br></div></div><div>dartemis:</div><div><br></div><div><div>Started at 2016-06-03T09:02:07</div><div>Win7Home Premium (64-bit) Service Pack 1<span class="" style="white-space:pre">       </span>Service Pack 16176012107681</div><div><br></div><div>PATH is:</div><div><span class="" style="white-space:pre">        </span>C:\Windows\system32;C:\Windows;C:\Windows\System32\Wbem;C:\Users\Jesus\AppData\Roaming\DemeterPerl\c\bin;C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\bin;C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\bin;C:\Users\Jesus\AppData\Roaming\DemeterPerl\c\bin\gnuplot\bin</div><div><br></div><div>perl version: v5.18.2</div><div><br></div><div>backend: ifeffit</div><div><br></div><div>@INC:</div><div><span class="" style="white-space:pre">       </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread</div><div><span class="" style="white-space:pre">  </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib</div><div><span class="" style="white-space:pre">   </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/vendor/lib</div><div><span class="" style="white-space:pre"> </span>C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/lib</div><div><span class="" style="white-space:pre">        </span>.</div><div>Demeter version 0.9.24</div><div><br></div><div>Attribute (a) does not pass the type constraint because: Num is not larger than or equal to 0 at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Exception.pm line 37</div><div><span class="" style="white-space:pre">       </span>Moose::Exception::_build_trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x133b24c0)') called at reader Moose::Exception::trace (defined at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Exception.pm line 9) line 7</div><div><span class="" style="white-space:pre">     </span>Moose::Exception::trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x133b24c0)') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Exception.pm line 49</div><div><span class="" style="white-space:pre">      </span>Moose::Exception::BUILD('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x133b24c0)', 'HASH(0x13d93c48)') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Class\MOP\Method.pm line 128</div><div><span class="" style="white-space:pre">        </span>Class::MOP::Method::execute('Moose::Meta::Method=HASH(0x13771368)', 'Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x133b24c0)', 'HASH(0x13d93c48)') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Object.pm line 56</div><div><span class="" style="white-space:pre"> </span>Moose::Object::BUILDALL('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x133b24c0)', 'HASH(0x13d93c48)') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Meta\Class.pm line 282</div><div><span class="" style="white-space:pre">        </span>Moose::Meta::Class::new_object('Moose::Meta::Class=HASH(0xe21e6e0)', 'HASH(0x13d93c48)') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Object.pm line 27</div><div><span class="" style="white-space:pre">      </span>Moose::Object::new('Moose::Exception::ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Num is not larger than or equal to 0', 'class_name', 'Demeter::Atoms', 'attribute_name', 'a', 'value', '3.839()') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Util.pm line 51</div><div><span class="" style="white-space:pre">   </span>Moose::Util::throw_exception('ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Num is not larger than or equal to 0', 'class_name', 'Demeter::Atoms', 'attribute_name', 'a', 'value', '3.839()') called at accessor Demeter::Atoms::a (defined at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\Atoms.pm line 90) line 4</div><div><span class="" style="white-space:pre">   </span>Demeter::Atoms::a('Demeter::Atoms=HASH(0xec38948)', '3.839()') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\Atoms\Cif.pm line 88</div><div><span class="" style="white-space:pre">     </span>Demeter::Atoms::Cif::read_cif('Demeter::Atoms=HASH(0xec38948)') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\Atoms.pm line 208</div><div><span class="" style="white-space:pre">       </span>Demeter::Atoms::__ANON__('Demeter::Atoms=HASH(0xec38948)', 'F:\XAS 2016\XAS\K-Fe\LaSr3Fe3O10.cif', '') called at accessor Demeter::Atoms::cif (defined at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\Atoms.pm line 211) line 10</div><div><span class="" style="white-space:pre">      </span>Demeter::Atoms::cif('Demeter::Atoms=HASH(0xec38948)', 'F:\XAS 2016\XAS\K-Fe\LaSr3Fe3O10.cif') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\UI\Atoms\Xtal.pm line 650</div><div><span class="" style="white-space:pre"> </span>Demeter::UI::Atoms::Xtal::open_file('Demeter::UI::Atoms::Xtal=HASH(0x12b5b920)', 'F:\XAS 2016\XAS\K-Fe\LaSr3Fe3O10.cif') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\UI\Artemis.pm line 1378</div><div><span class="" style="white-space:pre">        </span>Demeter::UI::Artemis::make_feff_frame('Wx::Frame=HASH(0x136d4ca0)', 'F:\XAS 2016\XAS\K-Fe\LaSr3Fe3O10.cif') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\UI\Artemis\Import.pm line 177</div><div><span class="" style="white-space:pre">       </span>Demeter::UI::Artemis::Import::_feff(undef) called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\UI\Artemis\Import.pm line 39</div><div><span class="" style="white-space:pre"> </span>Demeter::UI::Artemis::Import::Import('feff') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\UI\Artemis.pm line 358</div><div><span class="" style="white-space:pre">     </span>Demeter::UI::Artemis::__ANON__('Wx::Button=HASH(0x136d6a20)', 'Wx::CommandEvent=SCALAR(0x13c37730)') called at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\bin\dartemis.bat line 47</div><div><span class="" style="white-space:pre">       </span>eval {...} at C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\bin\dartemis.bat line 47</div></div><div><br></div><div>Surprisingly, now the inp file works in atoms. The only thing I did in between was to locate the log files. I tried many times before.</div><div><br></div><div>Thank you again</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2016-06-03 11:10 GMT-03:00 Bruce Ravel <span dir="ltr"><<a href="mailto:bravel@bnl.gov" target="_blank">bravel@bnl.gov</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Your atoms.inp file works for me.<br>
<br>
As I say *all* *the* *time* on this list and as I've explained clearly online (<a href="http://bruceravel.github.io/demeter/documents/SinglePage/bugs.html" rel="noreferrer" target="_blank">http://bruceravel.github.io/demeter/documents/SinglePage/bugs.html</a>), you have to give me enough information to understand the problem.<br>
<br>
When something crashes, I need to see the log file that is written so I can diagnose the problem.  Without that, I can't help.<br>
<br>
B<div><div class="h5"><br>
<br>
<br>
On 06/03/2016 09:52 AM, Jesús Eduardo Vega Castillo wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Hello everyone,<br>
<br>
I have manually introduced the crystal structure of La4Fe3O10 into Atoms<br>
  and generated and .inp file. The structure contains 2 sites of La, 2<br>
sites of Fe and 4 sites of O.<br>
When I try to run Atoms from this file it crashes.<br>
<br>
This is the inp file:<br>
<br>
## This Atoms file was generated by Demeter 0.9.24<br>
## Demeter written by and copyright (c) Bruce Ravel, 2006-2015<br>
<br>
title = La4Fe3O10 (LSFC)<br>
space = I 4/m m m<br>
a     =   3.83900    b    =   3.83900    c     =  27.87050<br>
alpha =  90.00000    beta =  90.00000    gamma =  90.00000<br>
rmax  =   5.00000    core  = Fe1<br>
# polarization = 0.0  0.0  0.0<br>
shift =     0.00000    0.00000    0.00000<br>
atoms<br>
# el.     x           y           z        tag<br>
   La     0.00000     0.00000     0.56860   La1<br>
   La     0.00000     0.00000     0.70130   La2<br>
   Fe     0.00000     0.00000     0.00000   Fe1<br>
   Fe     0.00000     0.00000     0.13840   Fe2<br>
   O      0.00000     0.50000     0.13810   O1<br>
   O      0.00000     0.00000     0.06980   O2<br>
   O      0.00000     0.00000     0.21050   O3<br>
   O      0.00000     0.50000     0.00000   O4<br>
<br>
Any help would be appreciated.<br>
<br>
Yours,<br>
<br>
Jesús<br>
<br>
<br>
<br></div></div>
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<br>
-- <br>
 Bruce Ravel  ------------------------------------ <a href="mailto:bravel@bnl.gov" target="_blank">bravel@bnl.gov</a><br>
<br>
 National Institute of Standards and Technology<br>
 Synchrotron Science Group at NSLS-II<br>
 Building 535A<br>
 Upton NY, 11973<br>
<br>
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