Dear Wien2k users I want to know that what value we should usually select for mixing factor while making some change in case.inm file during mBJ calculations? the relative line is given below
0.20 mixing FACTOR for BROYD/PRATT scheme and I used the command runsp_lapw -cc 0.00001 -in1new 2 -i 100 but the charge is not converged after SCF. Although this problem was solved by setting 0.10 mixing FACTOR for BROYD/PRATT scheme and runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI but I want to know if someone has more information. After mBJ, I calculated band structure and faced an error on clicking spaghetti -up and the error was number of k-points read in case.vector= 51 error reading QTLs (inconsistent qtl-file): band: 44 k-point: 24 execution continued without fat-bands .... SPAGH END 0.040u 0.032s 0:00.07 100.0% 0+0k 0+1744io 0pf+0w and then clicked the last step and got the band structure. what is the solution to this error and is the band structure right? Regards M. Sajjad
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