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physik/posic.git
2012-02-20
hackbard
Merge branch 'leadoff'
master
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commitdiff
2011-07-12
hackbard
energy updates
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2011-07-12
hackbard
some more files
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2011-07-11
hackbard
feature to del atoms outside a spherical volume
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2010-10-14
hackbard
oups, forgot the basis trafo stuff
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2010-10-14
hackbard
final crt fixes (velocity?)
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2010-07-13
hackbard
tool to build crude interface for vasp
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2010-05-20
hackbard
adjustments concerning crt
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2010-05-20
hackbard
introduced crt type 2 (initial diplacement vector for...
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2010-05-19
hackbard
completed crt implementation
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2010-05-19
hackbard
added s2xyz tools
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2010-05-18
hackbard
started with crt ...
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2010-03-23
hackbard
mus out of mu Si and mu SiC (Tersoff way)
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2010-03-23
hackbard
some checkins
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2010-03-23
hackbard
added acos to angle calc
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2010-03-23
hackbard
added avg disp calc tool (dirty)
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2010-03-04
hackbard
small fx and new features
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2010-02-08
hackbard
added the all stoms crt patch
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commitdiff
2010-01-27
hackbard
added angle calc (acos problem still existing)
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2010-01-27
hackbard
added sip and dist calc for vasp results
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2010-01-12
hackbard
added RELPOS (insert) and TAG (aattr) feature
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commitdiff
2009-11-10
hackbard
security checkin: save fullct mig script
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2009-10-29
hackbard
sec checkin since accidentally deleted (and recovered...
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2009-10-26
hackbard
interpolating poscar files for neb
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2009-10-23
hackbard
check whether transformed selective dynamics are used...
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2009-10-13
hackbard
count spins ...
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2009-10-12
hackbard
added display of partialy occupied levels in a differen...
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2009-10-11
hackbard
tool to create POSCAR files for 2nd db configurations
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2009-10-09
hackbard
tool to visualize the kohn-sham levels
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2009-10-08
hackbard
added fractional output (search bonds) + video{.*}...
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2009-10-08
hackbard
added script to visualize contcar results
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2009-10-06
hackbard
pc script adapted to new pc_calc version
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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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2009-09-30
hackbard
added script to make a video from last xyz files of...
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2009-09-29
hackbard
support bonds for more than one atom
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2009-09-24
hackbard
check for existing stuff
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2009-09-24
hackbard
just to have this stored somewhere ...
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2009-09-23
hackbard
stdvis adapted to new visualize script
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2009-09-23
hackbard
auto bond feature added
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2009-09-22
hackbard
mirror feature + new std vis
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2009-09-21
hackbard
patch to enable rotation of the constraints basis ...
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2009-09-21
hackbard
make stdvis more comfortable to use (at least for me)
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2009-09-21
hackbard
script to calculate the energy over the reaction coordinate
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2009-09-13
hackbard
save in src dir + app(endix)
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2009-09-13
hackbard
added renew feature
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2009-09-13
hackbard
added average feature (needs to get extended)
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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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2009-09-13
hackbard
added a pc calc for ascci files produced by outcar2mold...
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2009-09-11
hackbard
added msd calc + 11x constraints as ifdef
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2009-09-10
hackbard
total energies printed out too
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2009-08-26
hackbard
care for appendices
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2009-08-26
hackbard
a more generic trafo tool
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2009-08-20
hackbard
added a temp check (still sth is wrong!)
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2009-08-20
hackbard
more easy ...
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2009-08-20
hackbard
more trafo (still sth is wrong!)
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2009-08-20
hackbard
added trafo c code
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2009-08-17
hackbard
added offset feature
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2009-08-17
hackbard
QUENCH feature (well, or sth like that ...)
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2009-08-17
hackbard
no verbose printfs for total v attrr changes
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2009-08-17
hackbard
put logs to logs directory + -p for the mkdir commands
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2009-08-17
hackbard
init of a and b values
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2009-08-17
hackbard
a modified posselt variation + the right one commented
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2009-08-17
hackbard
new defaults (+ alternatives) for the Makefile
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2009-08-12
hackbard
added trafo file (not working correctly by now) + mods...
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2009-08-07
hackbard
feature: displacement instead of time
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2009-08-07
hackbard
decreased output + parse all OUTCAR* files
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2009-08-07
hackbard
feature to fix atoms at x=0 or y=0 or z=0
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2009-08-05
hackbard
forgot the lattice constant
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2009-08-05
hackbard
convert POSCAr files to moldyn xyz output
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2009-07-29
hackbard
fixed attrr region + ifdef'ed constraints along 110...
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2009-07-27
hackbard
method 2 working now ...
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2009-07-24
hackbard
read in free taom energy ...
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2009-07-16
hackbard
added free energies of Si and C for 650 eV cut-off...
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2009-07-13
hackbard
consistent 110 direction
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2009-07-08
hackbard
well, sure, just increment each basis by 1 ... (should...
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2009-07-08
hackbard
added 3 basis types ... seems to work (checking right...
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2009-07-08
hackbard
added some helper tools for vasp usage
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2009-06-13
hackbard
removed tersoff 1bp function, added PDEBUG define,...
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2009-06-13
hackbard
added stuff to logfile
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2009-05-28
hackbard
added modify atom function (velocity only by now!)
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2009-04-30
hackbard
fixed compiler warnings
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2009-04-06
hackbard
new todo
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2009-04-06
hackbard
new targets
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2009-04-06
hackbard
added another diff calc code
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2009-04-06
hackbard
create xyz to parcas input
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2009-04-06
hackbard
more logging
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2009-02-23
hackbard
new logfile
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2009-02-23
hackbard
fixed disable p-ctrl feature
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2009-02-09
hackbard
also calc quality3
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2009-02-06
hackbard
lbe sic params of parcas adapted
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2009-02-06
hackbard
adoption of parcas albe sic parameters, dcut of si...
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2009-02-06
hackbard
fixed fill command
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2009-02-06
hackbard
added Posselt formation energy calc
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2009-02-02
hackbard
added parcas to moldyn conversion tool (md.movie -...
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2009-01-28
hackbard
added del_atoms, playing with Ef calc, some more TODO
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2009-01-13
hackbard
regular checkin of logfile
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2009-01-08
hackbard
implemented sphere insertion
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