Elastic constants calculation - WIEN 2k

Optionally you can specify more cases by rerunning “H_setupcX” (X=1112, 11m12,55,… see section 5-3 ) . Specify also your ‘‘old’’ cases. The old results will then betaken automatically into account without recalculation (unless you modify job files i.e:set answscf=no ).For the calculation of the best values of elastic constants, please find EOS and then copycase.outputeos in the "case" directory within the c11+c12, c11-c12, c55, and …directories. Otherwise, it sets the optimized volume from the original struct file i.e.case.struct .4-2– One calculationTo calculate C 33 or C 55 the following steps should be performed for example forcalculation of C 55 :1. Make a directory for example c55.2. Make a "case" directory in c55 directory.3. Make a "case.struct" file in the "case" directory and name it "init.struct".Create a "pwdname" file and write in it "case." and save it.4. Run the command_init_lapw5. chmod +x auto_init_lapw6. For SO calculations, run the command_initso_lapw.7. For LDA+U calculations, run the command_initu_lapw and auto_initu_lapw.7-1. To avoid step 10, you can run “H_command_run_lapw” for setting the“COMMAND RUN” commands for making “HEX.job” .8. Run the H_setupc55 program.9. chmod +x HEX.job file.10. Modify the HEX.job file.11. Call HEX.job12. Call H_ana_elastc_lapw4-3– Run with more data pointsOptionally you can specify more data points, for the calculation of the elastic constants,by rerunning “H_setupcX” (X=1112, 11m12, 55,… ) . Specify also your ‘‘old’’ datapoints. The old results will then be taken automatically into account withoutrecalculation ( unless you modify the job files i.e: set answscf=no ). Please do thefollowing steps for this goal for example for c55.1. Cd to the “elast-constant” directory.2. Cd to the “c55” directory.3. cd the “case” directory.3-1) To avoid step 6, you can run “H_command_run_lapw” for setting the14