[Wien] Space Group 204:92 atoms per unit cell

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[Wien] Questions on using meta-GGA

Dear all, Recently I am trying to do a calculation using meta-GGA. One questions stop me from moving on: In init_lapw/lstart step, the program does not succeed in giving starting charge density with xc_type=27 (TPSS). The error message is NSTOP= 362 FOR THE ORBITAL 3D* for Fe atoms in the

[Wien] Questions on using meta-GGA

Yes, you have to initialize using PBE and even start out the scf-cycle with PBE. Once you have the case.inm_vresp file, the required orbital densities will be calculated and only AFTER that, you can switch to TPSS. (Do not forget to set a larger IFFTfactor. yuning wu schrieb: Dear all,

[Wien] Clarification on min_lapw

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