Dear Prof. Gavin Abo Thank you very much. Yes it worked and I could finish one scf calculation with spin polarization. I have one more question.
I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction I believe I need z-component of Vzero . I found the values below from scf0 file and I am not quite sure which one is the relevant value. :VZERO:v0,v0c,v0x -1.73141 -0.86375 -0.86766 v5,v5c,v5x 0.38171 0.39653 -0.01482 :VZERY:v0,v0c,v0x -0.49951 0.00000 -0.49951 v5,v5c,v5x -0.49951 0.00000 -0.49951 :VZERX:v0,v0c,v0x -0.86692 -0.32162 -0.54530 v5,v5c,v5x -0.91974 -0.41621 -0.50353 I checked the userguide::VZERO Gives the total, Coulomb and xc-potential at z=0 and z=0.5 (meaningfull only for slabcalculations)a I think VZERY and VZERX are not relevant and not meaningful in my case since I have the slab in the z direction. But I am not sure which value is at z=0.5? I am sorry that I tried userguide and the mailing list to find any description on this. But I couldn't. Thank you for your understanding and for your valuable comments Prasad On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo <gs...@crimson.ua.edu> wrote: Regarding the "head: cannot open 'super.inm' for reading: No such file or directory", yes, that is most likely because you missing a necessary step. There should be different methods that you could use to solve that: 1) Since super.inm is automatically created by init_lapw, use the terminal command: init_lapw 2) If you use w2web, after clicking "initialize calc." in the menu, create the super.inm file by clicking on the button: Prepare input files Note: Make sure you clicked the "x lstart" button first to create super.inm_st before clicking the "Prepare input files" button. 3) Create the case.inm yourself by using the two commands: x lstart cp super.inm_st super.inm Regarding the "no super.clmsum(_old) file found", did you run "x dstart" during your "x symmetry, copy struct_st, instgen_lapw, etc" steps to create the super.clmsum file? On 6/27/2018 1:36 PM, prasad jayasena wrote: Dear Prof Gavin Abo Thank you for your valuable instruction and for your time. I couldn't get this corrected yet. I am giving all the steps I followed and the recieved error below. I am doing the calculation in "super" folder only 1. mkdir super 2. cd super 3. makestruct 4. cp init.struct super.struct ( MgO structure correctly viewed through XCRYSDEN - so n doubt about up to this step) 5. x supercell (1x1x5 supercell with 30 bohr vacuum in z direction created) 6 cp super_super.struct super.struct ( structure is correct, viewed through xcrysden) 7. x nn 8. (warning appeared) cp super.struct_nn super.struct 9. x nn 10. x sgroup 11. cp super.struct_sgroup super.struct After this I did the other initilize steps as it is through w2web interface x symmetry, copy struct_st, instgen_lapw, etc When I run SCF calculation now I am getting the following error in STDOUT head: cannot open 'super.inm' for reading: No such file or directory head: cannot open 'super.inm' for reading: No such file or directory no super.clmsum(_old) file found, which is necessary for lapw0 ! > stop error I am not sure whether I am following the correct path or if I am missing some necessary steps. Truly I am not sure the correct way to do this. I believe after correct supercell I should do initilize the structure and then run the required run_lapw or runsp_lapw with -orb -dm -so options as required. I appreciate very much if someone can correct me on this. I am really lost Thank you in advance Prasad _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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