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tool to visualize the kohn-sham levels
[physik/posic.git]
/
vasp_tools
/
2009-10-09
hackbard
tool to visualize the kohn-sham levels
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commitdiff
2009-10-08
hackbard
added fractional output (search bonds) + video{.*}...
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commitdiff
2009-10-08
hackbard
added script to visualize contcar results
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commitdiff
2009-10-06
hackbard
pc script adapted to new pc_calc version
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commitdiff
2009-10-06
hackbard
pc calc hopefully corrected now
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commitdiff
2009-10-05
hackbard
bugfix + should be correct now (go on to do this for...
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commitdiff
2009-10-05
hackbard
added search bonds file ...
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commitdiff
2009-09-30
hackbard
added script to make a video from last xyz files of...
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commitdiff
2009-09-29
hackbard
support bonds for more than one atom
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commitdiff
2009-09-24
hackbard
check for existing stuff
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commitdiff
2009-09-24
hackbard
just to have this stored somewhere ...
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commitdiff
2009-09-23
hackbard
stdvis adapted to new visualize script
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commitdiff
2009-09-23
hackbard
auto bond feature added
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commitdiff
2009-09-22
hackbard
mirror feature + new std vis
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commitdiff
2009-09-21
hackbard
patch to enable rotation of the constraints basis ...
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commitdiff
2009-09-21
hackbard
make stdvis more comfortable to use (at least for me)
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commitdiff
2009-09-21
hackbard
script to calculate the energy over the reaction coordinate
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commitdiff
2009-09-13
hackbard
save in src dir + app(endix)
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commitdiff
2009-09-13
hackbard
added renew feature
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commitdiff
2009-09-13
hackbard
added average feature (needs to get extended)
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commitdiff
2009-09-13
hackbard
initial positions from outcar to moldyn format
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commitdiff
2009-09-13
hackbard
pc script
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commitdiff
2009-09-13
hackbard
added a pc calc for ascci files produced by outcar2mold...
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commitdiff
2009-09-10
hackbard
total energies printed out too
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commitdiff
2009-08-26
hackbard
care for appendices
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commitdiff
2009-08-26
hackbard
a more generic trafo tool
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commitdiff
2009-08-20
hackbard
added a temp check (still sth is wrong!)
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commitdiff
2009-08-20
hackbard
more easy ...
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commitdiff
2009-08-20
hackbard
more trafo (still sth is wrong!)
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commitdiff
2009-08-20
hackbard
added trafo c code
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commitdiff
2009-08-12
hackbard
added trafo file (not working correctly by now) + mods...
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commitdiff
2009-08-07
hackbard
feature: displacement instead of time
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commitdiff
2009-08-07
hackbard
decreased output + parse all OUTCAR* files
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commitdiff
2009-08-07
hackbard
feature to fix atoms at x=0 or y=0 or z=0
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commitdiff
2009-08-05
hackbard
forgot the lattice constant
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commitdiff
2009-08-05
hackbard
convert POSCAr files to moldyn xyz output
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commitdiff
2009-07-27
hackbard
method 2 working now ...
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commitdiff
2009-07-24
hackbard
read in free taom energy ...
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commitdiff
2009-07-16
hackbard
added free energies of Si and C for 650 eV cut-off...
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commitdiff
2009-07-13
hackbard
consistent 110 direction
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commitdiff
2009-07-08
hackbard
well, sure, just increment each basis by 1 ... (should...
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commitdiff
2009-07-08
hackbard
added 3 basis types ... seems to work (checking right...
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commitdiff
2009-07-08
hackbard
added some helper tools for vasp usage
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commitdiff