Okee doke! I'll look into it.
B
On 06/03/2016 10:47 AM, Jesús Eduardo Vega Castillo wrote:
Thanks for your answer Bruce,
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:
datoms:
Started at 2016-06-03T11:23:45
Win7Home Premium (64-bit) Service Pack 1Service Pack 16176012107681
PATH is:
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
perl version: v5.18.2
@INC:
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/vendor/lib
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/lib
.
Demeter version 0.9.24
dartemis:
Started at 2016-06-03T09:02:07
Win7Home Premium (64-bit) Service Pack 1Service Pack 16176012107681
PATH is:
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
perl version: v5.18.2
backend: ifeffit
@INC:
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/site/lib
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/vendor/lib
C:/Users/Jesus/AppData/Roaming/DemeterPerl/perl/lib
.
Demeter version 0.9.24
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
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
Moose::Exception::trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x133b24c0)')
called at
C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\vendor\lib\Moose\Exception.pm
line 49
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
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
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
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
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
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
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
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
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
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
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
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
Demeter::UI::Artemis::Import::_feff(undef) called at
C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\UI\Artemis\Import.pm
line 39
Demeter::UI::Artemis::Import::Import('feff') called at
C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\lib\Demeter\UI\Artemis.pm
line 358
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
eval {...} at
C:\Users\Jesus\AppData\Roaming\DemeterPerl\perl\site\bin\dartemis.bat
line 47
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.
Thank you again
2016-06-03 11:10 GMT-03:00 Bruce Ravel <bra...@bnl.gov
<mailto:bra...@bnl.gov>>:
Your atoms.inp file works for me.
As I say *all* *the* *time* on this list and as I've explained
clearly online
(http://bruceravel.github.io/demeter/documents/SinglePage/bugs.html), you
have to give me enough information to understand the problem.
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.
B
On 06/03/2016 09:52 AM, Jesús Eduardo Vega Castillo wrote:
Hello everyone,
I have manually introduced the crystal structure of La4Fe3O10
into Atoms
and generated and .inp file. The structure contains 2 sites
of La, 2
sites of Fe and 4 sites of O.
When I try to run Atoms from this file it crashes.
This is the inp file:
## This Atoms file was generated by Demeter 0.9.24
## Demeter written by and copyright (c) Bruce Ravel, 2006-2015
title = La4Fe3O10 (LSFC)
space = I 4/m m m
a = 3.83900 b = 3.83900 c = 27.87050
alpha = 90.00000 beta = 90.00000 gamma = 90.00000
rmax = 5.00000 core = Fe1
# polarization = 0.0 0.0 0.0
shift = 0.00000 0.00000 0.00000
atoms
# el. x y z tag
La 0.00000 0.00000 0.56860 La1
La 0.00000 0.00000 0.70130 La2
Fe 0.00000 0.00000 0.00000 Fe1
Fe 0.00000 0.00000 0.13840 Fe2
O 0.00000 0.50000 0.13810 O1
O 0.00000 0.00000 0.06980 O2
O 0.00000 0.00000 0.21050 O3
O 0.00000 0.50000 0.00000 O4
Any help would be appreciated.
Yours,
Jesús
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--
Bruce Ravel ------------------------------------ bra...@bnl.gov
<mailto:bra...@bnl.gov>
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Building 535A
Upton NY, 11973
Homepage: http://bruceravel.github.io/home/
Software: https://github.com/bruceravel
Demeter: http://bruceravel.github.io/demeter/
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--
Bruce Ravel ------------------------------------ bra...@bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Building 535A
Upton NY, 11973
Homepage: http://bruceravel.github.io/home/
Software: https://github.com/bruceravel
Demeter: http://bruceravel.github.io/demeter/
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