lapwso should work for surface slabs. Is it a magnetic system ?? Probably not.

`My guess: these slabs get metallic and you used TETRA ??? The`

`additionally degeneracy may cause problems.`

`For a 2D system always use TEMP(S) and some smearing (conservative: 2`

`mRy; to get improved scf-convergence increase it (temporarily) to 10 mRy`

`For such large cells I'd start with a small Emax (NBAND) and after`

`convergence recheck with a larger value (it depends what quantities do`

`you want to calculate with SO).`

On 11/26/19 2:21 PM, Luigi Maduro - TNW wrote:

Hello there WIEN2k users,I am having a convergence problem with a supercell calculation of a slabof MoS2 including Spin-Orbit Coupling (SOC). The supercell is made bycutting in the plane of MoS2 which leads to either only edge Mo atoms oredge S atoms. A vacuum parallel to the edges is introduced (about 18angstroms) that separates the repeating images. Converged SCFcalculations without SOC were found with this type of geometry forvarious widths. These converged SCF calculations were then used as inputfor an SCF calculation with SOC for the different widths. However, whenincluding SOC only the smallest width gave a converged SCF calculation,albeit after doubling the amount of k-points and increasing nbands(morethan twice what was originally suggested when running init_so). Thelarger widths do not result in a converged SCF calculation, even aftersubstantially increasing nbands. Is the solution to just keep onincreasing the amount of k-points until I do get converged SCFcalculations or is the inclusion of the vacuum giving problems for lapwso?As a side not, I have a general question on how to relate Emax andnbands in case.in1. Up until recently I have been using SCALAPACK inWIEN2k and now I have switched to using ELPA. In the case of MoS2, asystem with large spin-orbit coupling, the userguide recommends toincrease the value of Emax to up to 10 Ry for large SOC systems whenrunning the init_so script. If one is using ELPA then nbands should beincreased. In the case of ELPA should nbands be increased to twice theamount given in case.in1 when initially running init_so?PhD candidate Kavli Institute of Nanoscience Department of Quantum Nanoscience Faculty of Applied Sciences Delft University of Technology _______________________________________________ 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

-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ 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