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feature to del atoms outside a spherical volume
2011-07-11 hackbardfeature to del atoms outside a spherical volume
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2010-10-14 hackbardoups, forgot the basis trafo stuff
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2010-10-14 hackbardfinal crt fixes (velocity?)
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2010-07-13 hackbardtool to build crude interface for vasp
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2010-05-20 hackbardadjustments concerning crt
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2010-05-20 hackbardintroduced crt type 2 (initial diplacement vector for...
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2010-05-19 hackbardcompleted crt implementation
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2010-05-19 hackbardadded s2xyz tools
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2010-05-18 hackbardstarted with crt ...
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2010-03-23 hackbardmus out of mu Si and mu SiC (Tersoff way)
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2010-03-23 hackbardsome checkins
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2010-03-23 hackbardadded acos to angle calc
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2010-03-23 hackbardadded avg disp calc tool (dirty)
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2010-03-04 hackbardsmall fx and new features
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2010-02-08 hackbardadded the all stoms crt patch
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2010-01-27 hackbardadded angle calc (acos problem still existing)
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2010-01-27 hackbardadded sip and dist calc for vasp results
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2010-01-12 hackbardadded RELPOS (insert) and TAG (aattr) feature
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2009-11-10 hackbardsecurity checkin: save fullct mig script
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2009-10-29 hackbardsec checkin since accidentally deleted (and recovered...
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2009-10-26 hackbardinterpolating poscar files for neb
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2009-10-23 hackbardcheck whether transformed selective dynamics are used...
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2009-10-13 hackbardcount spins ...
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2009-10-12 hackbardadded display of partialy occupied levels in a different...
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2009-10-11 hackbardtool to create POSCAR files for 2nd db configurations
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2009-10-09 hackbardtool to visualize the kohn-sham levels
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2009-10-08 hackbardadded fractional output (search bonds) + video{.*}...
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2009-10-08 hackbardadded script to visualize contcar results
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2009-10-06 hackbardpc script adapted to new pc_calc version
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2009-10-06 hackbardpc calc hopefully corrected now
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2009-10-05 hackbardbugfix + should be correct now (go on to do this for...
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2009-10-05 hackbardadded search bonds file ...
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2009-09-30 hackbardadded script to make a video from last xyz files of...
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2009-09-29 hackbardsupport bonds for more than one atom
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2009-09-24 hackbardcheck for existing stuff
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2009-09-24 hackbardjust to have this stored somewhere ...
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2009-09-23 hackbardstdvis adapted to new visualize script
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2009-09-23 hackbardauto bond feature added
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2009-09-22 hackbardmirror feature + new std vis
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2009-09-21 hackbardpatch to enable rotation of the constraints basis ...
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2009-09-21 hackbardmake stdvis more comfortable to use (at least for me)
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2009-09-21 hackbardscript to calculate the energy over the reaction coordinate
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2009-09-13 hackbardsave in src dir + app(endix)
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2009-09-13 hackbardadded renew feature
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2009-09-13 hackbardadded average feature (needs to get extended)
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2009-09-13 hackbardinitial positions from outcar to moldyn format
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2009-09-13 hackbardpc script
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2009-09-13 hackbardadded a pc calc for ascci files produced by outcar2moldyn ...
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2009-09-11 hackbardadded msd calc + 11x constraints as ifdef
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2009-09-10 hackbardtotal energies printed out too
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2009-08-26 hackbardcare for appendices
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2009-08-26 hackbarda more generic trafo tool
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2009-08-20 hackbardadded a temp check (still sth is wrong!)
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2009-08-20 hackbardmore easy ...
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2009-08-20 hackbardmore trafo (still sth is wrong!)
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2009-08-20 hackbardadded trafo c code
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2009-08-17 hackbardadded offset feature
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2009-08-17 hackbardQUENCH feature (well, or sth like that ...)
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2009-08-17 hackbardno verbose printfs for total v attrr changes
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2009-08-17 hackbardput logs to logs directory + -p for the mkdir commands
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2009-08-17 hackbardinit of a and b values
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2009-08-17 hackbarda modified posselt variation + the right one commented
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2009-08-17 hackbardnew defaults (+ alternatives) for the Makefile
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2009-08-12 hackbardadded trafo file (not working correctly by now) + mods...
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2009-08-07 hackbardfeature: displacement instead of time
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2009-08-07 hackbarddecreased output + parse all OUTCAR* files
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2009-08-07 hackbardfeature to fix atoms at x=0 or y=0 or z=0
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2009-08-05 hackbardforgot the lattice constant
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2009-08-05 hackbardconvert POSCAr files to moldyn xyz output
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2009-07-29 hackbardfixed attrr region + ifdef'ed constraints along 110...
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2009-07-27 hackbardmethod 2 working now ...
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2009-07-24 hackbardread in free taom energy ...
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2009-07-16 hackbardadded free energies of Si and C for 650 eV cut-off...
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2009-07-13 hackbardconsistent 110 direction
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2009-07-08 hackbardwell, sure, just increment each basis by 1 ... (should...
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2009-07-08 hackbardadded 3 basis types ... seems to work (checking right...
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2009-07-08 hackbardadded some helper tools for vasp usage
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2009-06-13 hackbardremoved tersoff 1bp function, added PDEBUG define,...
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2009-06-13 hackbardadded stuff to logfile
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2009-05-28 hackbardadded modify atom function (velocity only by now!)
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2009-04-30 hackbardfixed compiler warnings
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2009-04-06 hackbardnew todo
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2009-04-06 hackbardnew targets
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2009-04-06 hackbardadded another diff calc code
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2009-04-06 hackbardcreate xyz to parcas input
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2009-04-06 hackbardmore logging
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2009-02-23 hackbardnew logfile
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2009-02-23 hackbardfixed disable p-ctrl feature
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2009-02-09 hackbardalso calc quality3
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2009-02-06 hackbardlbe sic params of parcas adapted
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2009-02-06 hackbardadoption of parcas albe sic parameters, dcut of si...
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2009-02-06 hackbardfixed fill command
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2009-02-06 hackbardadded Posselt formation energy calc
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2009-02-02 hackbardadded parcas to moldyn conversion tool (md.movie -...
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2009-01-28 hackbardadded del_atoms, playing with Ef calc, some more TODO
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2009-01-13 hackbardregular checkin of logfile
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2009-01-08 hackbardimplemented sphere insertion
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2009-01-07 hackbardincreased line size (parse config) + zero defect subtype
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2008-12-17 hackbardcleaned partial lattice create + added defect feature...
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2008-11-18 hackbardaded visual atoms script ...
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