[Wien] [Wien2k Users] Typographical error??? in x kgen

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[Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

What do you think is the meaning of: For option 1-4: specify structure changes in % (each value in separate line) BIG INPUTBOX For option 5: specify number of structures: 6, 9 (3x3), 16 (4x4), 25 (5x5), 36 and what are the input boxes in the next line good for? For option 6: specify number of

[Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

Thanks Gerhard and Yurko for your kind responses. I guess I have got my answers. Thanks again -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Yurko Natanzon Sent: Monday, March 01, 2010 3:39 PM To: A

[Wien] Bad formation energies for the charged vacancies

Thank you for the answers. The problem now becomes more clear to me. The question is then how to do a realistic charged cell calculation with meaningful energies taking account of the effect of a potential shift? If vacuum is available one can determine the potential shift and correct; one

[Wien] parallel wien2k

Dear All, I think I have problem with the compiler options/libraries for the parallel wien2k. I can run lapw0/1_mpi with k-point parallel mode but not with mpi. Here are the options and libraries with which I built the wien2k: RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64

[Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

For Option 5: a 2D hexagonal structure optimization, we have to vary both A and C (fully relaxed case) Do we have enter the percentage change in A and C one below the other or beside each other That is to say, Do we enter -10 -5 0 5 10 -10 -5 0 5 10 The first 5 represents A and the last five C