Ok. From this you can clearly see that E-tot and FGL does not fit together.
Smaller forces give less negative E-tot. (At least if forces on other atoms do not destroy this simple logic) and since PORT minimizes E-tot, it finishes, although it has non-zero forces. > :FGL001: 1.ATOM 0.000000000 0.000000000 32.487000000 total forces > :FGL001: 1.ATOM 0.000000000 0.000000000 -16.042000000 total forces > :FGL001: 1.ATOM 0.000000000 0.000000000 23.586000000 total forces > :FGL001: 1.ATOM 0.000000000 0.000000000 28.775000000 total forces > :FGL001: 1.ATOM 0.000000000 0.000000000 30.827000000 total forces > :FGL001: 1.ATOM 0.000000000 0.000000000 32.112000000 total forces > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01623115 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.00155884 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01556490 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01607046 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01617964 > :ENE : ********** TOTAL ENERGY IN Ry = -115360.01621111 > I'm quite sure that my struct file is correct. The initail coordinates (as > well as lattice parameters) have been taken from experiment. Before > restarting the min_lapw calculation, This does not say anything. Is R0 ok ? RMTs set properly ? > I do remove histories (*broyd* and *tmpM files). Below, you can find the > summary of (one of) my min_lapw calculation: Is it always like this, or other runs are different ? If yes, the problem must be somewhere else and again, without testing myself, I cannot give more than the "standard hints", although the problem may stem from something completely different ( Are you using the latest WIEN2k version and have followed all bug-fixes discussed on the mailing list ?) >>>> This almost always means that the user (you) has set the IDFT problem >>>> up incorrectly -- GIGO. >>>> >>>> Have you read the optimization notes at >>>> http://www.wien2k.at/reg_user/textbooks/ ? Do you have almost touching >>>> spheres, bad RKMAX, k-points etc? -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------