On Sat, 2013-09-28 at 18:38 -0400, Vic Bermudez wrote: > My intuition is that I should just ignore this since what is > probably happening is that the program is trying to reach the > lower-energy, spin-contaminated state but can't because the > system is locked at S = 0. Is this correct, or is there a > real problem here ?
there is a real problem but not a problem for you: if the magnetization is constrained, there is no reason to make an additional step without electronic history (since it is done to prevent the unlikely but not impossible case of a system being trapped into a zero magnetization state during optimization). There might be also another real but minor problem: the case "spin-polarized optimization + final step without electronic history + electric field" (a rather unusual combination) might not be properly implemented. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
