Dear Wien2k users and developers, Greetings from me. I am workind with ElaStic_1.0 for calcualtios of second order elastic constants and others.
1. I installed ElaStic_1.0 sucessfully 2. I am doing calculations for TiC and I followed the following procedure. a. I made a directory TiC in ElaStic directory and put TiC.struct in TiC directory b. I generated input files with the command $ElaSticROOT/ElaStic_Setup c. after some procedure we get Dst01 Dst02 Dst03 INFO_ElaStic Structures_WIEN2k and other copied from ElaStic_1.0 files in TiC directory d. I cange into directory Dst01 and initilize $ElaSticROOT/ElaStic_WIEN2k_init I repeated same for Dst02 and Dst03 e.Now I installed exciting and created a copy using cp ~/exciting/tools/[email protected] ~/ElaStic_1.0/ElaStic_submit_WIEN2k.sh with some modifications as : Edit ElaStic_submit_WIEN2k.sh $ gedit $ElaSticROOT/ElaStic_submit_WIEN2k.sh There should be a line in the file that looks like: EXECUTABLE=$EXCITINGROOT/bin/excitingser Replace "$EXCITINGROOT/bin/excitingser" with the WIEN2k command that you want to use for the calculation. For example, change it to: EXECUTABLE="run_lapw" The line copying xml files is not needed for WIEN2k and can be changed into a comment line by putting a pound sign (#) in front of it: # cp -f $Dstn_num.xml input.xml e. now cd path-to/TiC f. Now i ran $ElaSticROOT/ElaStic_submit_WIEN2k.sh and calculations worked properly with this command no any erroe. But when i ran $ElaSticROOT/ElaStic_Save_Clean_WIEN2k It is saying bash: ./ElaStic_Save_Clean_WIEN2k: Permission denied Plz help in removing this problem. I will be highly obliged. lind regard Rishi
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