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 super2. cd super3. 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 nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. x sgroup11. 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 On Tuesday, June 26, 2018, 8:13:03 p.m. CST, Gavin Abo <[email protected]> wrote: If it helps, there are the following related posts: https://www.mail-archive.com/[email protected]/msg06138.html https://www.mail-archive.com/[email protected]/msg03184.html https://www.mail-archive.com/[email protected]/msg01143.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html Regarding the super.in0 error, if you have a folder X, usually you have X.struct in the folder that you use to create X_super.struct (generated by "x supercell"). Did you use the same directory for your supercell after that: save_lapw -d X_unitcell cp X_super.struct X.struct init_lapw <- Used to create X.in0 or did you create a new Y folder (called super) for the supercell calculation; for example, using something like: mkdir super cp super.struct ./super/super.struct cd super init_lapw <- Used to create super.in0 However, I cannot be of much help beyond that. On 6/26/2018 4:42 PM, prasad jayasena wrote: Dear developers and users I need to calculate work function of a semiconductor. I have not done this calculation before. I tried to complete the MgO example in the web (2016-work shop by prof. Blaha) and watched the video too. It explains the way for creating supercell nicely and I could generate the seven layer supercell with a gap. But after that I am lost. Can anyone tell me what I have to do next please? I tried running scf, but it crashed with the error "stop error: the required input file super.in0 for the next step could not be found" Can I do this for systems with hubbard U and Spin Orbital coupling, If possible how I should add them? Thank you in advance. Prasad _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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