Hi every body !
please help me
I instaled the exciting code but I have two problems:
The first problem may be concerns ~/.bashrc file (Setting environment variables)
I copied these ling as it is in the ~/.bashrc file; is that I can change in these lines ? is that I can remove the word export in these lines for my case ?
because I typed the pwd comande in terminal and I found:
lab03@lab03-p6-2310ekm:~/exciting-tutorial/exciting/diamond$ pwd
/home/lab03/exciting-tutorial/exciting/diamond
#=====================================================================================
- The following shell variables are needed for executing scripts in exciting tutorials
export EXCITINGROOT=/home/exciting-tutorial/exciting
export EXCITINGBIN=$EXCITINGROOT/bin
export EXCITINGRUNDIR=/home/exciting-tutorial/tmpdir
export EXCITINGSCRIPTS=$EXCITINGROOT/excitingscripts
export EXCITINGATAT=$EXCITINGSCRIPTS/ATAT@exciting
export EXCITINGASE=$EXCITINGSCRIPTS/ase
export EXCITINGVISUAL=$EXCITINGROOT/xml/visualizationtemplates
export ATATROOT=$EXCITINGSCRIPTS/atat
#-----------------
export TIMEFORMAT=" Elapsed time = %0lR"
#-----------------
export PYTHONPATH=$PYTHONPATH:$EXCITINGASE
export PATH=$PATH:$EXCITINGSCRIPTS:$EXCITINGBIN
export PATH=$PATH:$EXCITINGATAT:$EXCITINGASE/tools
#=====================================================================================
The second problem conserns the input.xml is what I can change in the ""speciespath structure = "/ home / exciting-tutorial / exciting / species"" for my case ?
lab03@lab03-p6-2310ekm:~/exciting-tutorial/exciting/diamond$ pwd
/home/lab03/exciting-tutorial/exciting/diamond
<?xml version="1.0"?>
-<input>
<title>Diamond</title>-
<structure speciespath="/home/exciting-tutorial/exciting/species">-
<crystal scale="6.7274">
<basevect>0.0 0.5 0.5</basevect>
<basevect>0.5 0.0 0.5</basevect>
<basevect>0.5 0.5 0.0</basevect>
</crystal>-
<species speciesfile="C.xml">
<atom coord="0.00 0.00 0.00"/>
<atom coord="0.25 0.25 0.25"/>
</species>
</structure>
<groundstate ngridk="4 4 4"> </groundstate>
</input>
sincerely
