Nitrogen Shanghai
######################################################################################

su

update-alternatives --install /usr/bin/python python /home/sanboot/miniconda2/bin/python 100

exit

### ADD $PWD ####to PATH #############################################################
#
 export PATH=$PATH:.
#
 export TOOLS=$HOME/TOOLS
 export PATH=$PATH:$TOOLS

######################################################################################
#=====================================================================================
# The following shell variables are needed for executing scripts in exciting tutorials
# 
export EXCITINGROOT=/home/sanboot/exciting_nitrogen
export EXCITINGBIN=$EXCITINGROOT/bin
export EXCITINGTOOLS=$EXCITINGROOT/tools
export EXCITINGSTM=$EXCITINGTOOLS/stm
export EXCITINGVISUAL=$EXCITINGROOT/xml/visualizationtemplates
export EXCITINGCONVERT=$EXCITINGROOT/xml/inputfileconverter
#-------------------------------------------------------------------------------------
export TIMEFORMAT="   Elapsed time = %0lR"
#-------------------------------------------------------------------------------------
export WRITEMINMAX="1"
#-------------------------------------------------------------------------------------
export PYTHONPATH=$PYTHONPATH:$EXCITINGSTM
export PATH=$PATH:$EXCITINGTOOLS:$EXCITINGBIN:$EXCITINGSTM
#-------------------------------------------------------------------------------------
function DOS  () { xsltproc $EXCITINGVISUAL/xmldos2grace.xsl dos.xml > $1 ; }
function BAND () { xsltproc $EXCITINGVISUAL/xmlband2agr.xsl bandstructure.xml ; }
#=====================================================================================
PS1='\u@\h:\w$ '
#-------------------------------------------------------------------------------------
#
### GENERAL DEFINITIONS ##############################################################
#
 function g      () { gedit $1 >/dev/null 2>&1& }
 function e      () { nedit -g  100x46 $1 & }
 function oku    () { eog $1 >/dev/null 2>&1& }
 function eku    () { evince $1 >/dev/null 2>&1& }
 function MELD   () { meld $1 $2 & }
 function opng   () { eog PLOT.png >/dev/null 2>&1& }
 function xcrys  () { xcrysden --exciting $1 >/dev/null 2>&1& }
 function delall () { find . -name "$1" -exec rm -rf {} \; & }
#
 alias ls='/bin/ls --color=auto'
 alias dir='ls -l --color=tty'
 alias lo='exit'
 alias del='rm -i'
 alias up='cd ..'
 alias quanto='du -chs'
#

https://roundcube.physik.hu-berlin.de/

Pasquale is using computer 58
Andris is using computer 57

* PLOT-3d-convergence.gnu
#-------------------------------------------------------------------------------
ps2pdf PLOT.ps PLOT.pdf
gs -sDEVICE=png16m -dTextAlphaBits=4 -r100 -o PLOT.png PLOT.pdf
#convert -density $dpisize -rotate 90 PLOT.ps PLOT.png
#-------------------------------------------------------------------------------

VESTA is missing
  • Optical gap to gamma gap in gw code output GWINFO.OUT
  • Single band structure by PLOT-compare-bands.py
  • Illustrate cases by PLOT-compare-bands.py
  • GW plots have no shading
  • in Electronic states calculations dos vs ha , band-structure vs ev?
  • Placement of "Exciton analysis and visualization" - core spectroscopy of BN is discussed after this tutorial
  • in KS visualization one cannot run 1D with thw other ones (2D and 3D)
  • input%relax%rigid relax.f90 eric
  • taubfgs default is far too small
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