Elastic constants calculation - WIEN 2k

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H_set_elast_lapwcommand_init_lapwgeneratesauto_init_lapwH_command_run_lapwgeneratescommandrun1/2H_setupcXX=1112, 11m12, ….getcalljobHgeneratesHEX.jobmakestructHgeneratesStypX_Y.structsgroupcheck_lapwHEX.jobgeneratesVstVeneauto_init_lapwH_ana_elastorder_lapwgeneratesELCorder.fitH_ana_elast_lapwH_ana_elastc_lapwH_InverseELCMassRhoELASTIC CONSTANTS IS READYgeneratescase.output_elastic and INVELC-matrixProgram flow in Tetra-elastic12H_fitdivELC calls LibrariesgeneratesC 11 -C 12 , C 11 +C 12 , ….Dash arrow means user must run
4 – Elastic constants calculation1. Create a struct file and validate it by running "sgroupcheck_lapw".2. If Spin-Orbit calculations are required run "command_initso_lapw.3. If LDA+U calculations are required run "command_initu_lapw" and then"auto_initu_lapw".4. Run "H_set_elast_lapw”..5. Now you must adapt the job files according to your needs (you can run"H_modifyjob_lapw" in Terminal ).It is not necessary to do step 5 if you defined the “COMMAND RUN” commands instep 4.6. Now you must run the job files (you can run "H_calljob_lapw" ). It will take sometime.7. Run "H_ana_elast_lapw"..This package calculates elastic constants by second-order derivative ( E”(δ) ) ofPolynomial fit ( E=E(δ) ) of Energy vs. strains ( є) at zero strain (δ =0) so, you must usevalues of strain around zero and from the viewpoint of fit convergence, we usuallyexpect to see a minimum when we plot Energy vs. strain ( this Package plots it ). It isrecommended that the sensitivity of the results is checked to the order of fit. Thisprogram shows them.4-1– Notes about elastic constants calculationAfter using distortions for the calculation of C11-C12 and C55 the symmetry of thehexgonal compound changes and usually the number of atoms change. So when you run"command_initso_lapw" or "command_initu_lapw" , in the section name of an atom,type "all " ( for example: all Mn). With this command, you use SO orLDA+U calculations for example for all Mn atoms.When you want to rerun job files with modifications in (RKmax, k-mesh, XC-potentials )call the “command_init_lapw” and after that choose "answscf=no" in the “HEX.job”files and a new "savename" (eg. "_use_pbe_rk8").13
Page 1 and 2: IR ELAST+WIEN2kA Package for calcul
Page 3 and 4: 1- IntroductionHex-elastic is a Pac
Page 5 and 6: and the energy for this distortion
Page 7 and 8: 3- File structure and program flowT
Page 9 and 10: if (-e cscl.clmsum && \! -z cscl.cl
Page 11: Calls the H_ana_elastc_lapw program
Page 15 and 16: “COMMAND RUN” commands for maki
Page 17 and 18: Analyze done.....Do you want a hard
Page 19 and 20: 0.010000 -3415.2736520.020000 -3415
Page 21 and 22: Prediction VOIGT Young modulus by u
Page 23 and 24: 5- Installation of the Hex-elastic
Page 25 and 26: If you view the OPTIONS file of the
Page 27 and 28: If you view the .bashrc file you ca

Elastic constants calculation - WIEN 2k

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