This is not reproducible. structure and RMTs are ok. Maybe you mixed spin-pol and non-spin-pol. calc ?
make a new directory, copy struct file, (or use makestruct) init -b run No problems. Am 26.12.2021 um 18:29 schrieb Igor I Mazin:
I cannot get my test run past MIXAR. I have done thousands of WIEN calculations in my life, with all sort of complex structures, and cannot get this one simple bcc test case. here is the head of my struct file: -------- test B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m RELA 5.635160 5.635160 5.635160 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Fe1 NPT= 781 R0=.000050000 RMT= 2.33 Z: 26. ... ----- note that RMTs are not overlapping. I do ' init -s nn -b' No changes; then just 'run'. Here is the output: LAPW0 END LAPW1 END LAPW2 END CORE END Mixer - Error, No feasible Pratt step > stop error If I change mixing to PRATT in case.inm (PRATT 0.0 YES // 0.20 //1.00 1.00//9999 8) and clean_lapw to remove broyden files, I get LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END if: Expression Syntax. I can ran x mixer manually, x mixer MIXER END 0.022u 0.015s 0:00.03 100.0% 0+0k 0+192io 0pf+0w but then the charge densities are messed up, because LAPW1 bombs with the "SELECT - Error" message. This behavior persists even if the mixing parameter is reduced to essentially zero. If I replace this bcc lattice with fcc of the same density, there is no error. If I run the same bcc lattice in the conventional two-atom cell, the error disappears. This is probably the weirdest behavior I ever saw in WIEN, and I've seen a lot...
-- -------------------------------------------------------------------------- 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 ------------------------------------------------------------------------- _______________________________________________ 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
