Dear Eliseo, with respect to your problem of initializing different spin configurations, I can offer two comments:
1. When you start from scratch, I am not sure how exactly the initial spin splitting is constructed; I also had sometimes an impression that the resulting splitting (in the 1st iteration) is too small. My rule of thumb in similar cases is to use maximal splitting, i.e., %block DM.InitSpin 1 + 2 - etc. in all cases, even for Cu. 2. As you have found a reasonable solution for one spin configuration you can invert certain spin(s) in its density matrice using my tool http://www.home.uni-osnabrueck.de/apostnik/download.html -> DMtune that will normally give you a better starting point for further convergence than starting another spin configuration from scratch. Best regards, Andrei +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------ http://www.home.uni-osnabrueck.de/apostnik/ --+ On Wed, 28 Nov 2007, Eliseo Ruiz wrote: | Dear Colleagues, | | I am calculating a periodic system with 40 Cu(II) cations in the unit | cell. I am trying to calculate the energy for the different spin | distributions. However, only in a couple of cases I obtain the signs | of the spins that I specified in the input file. For instance, for one | of the spin distributions: | | ............ | # Spin defintion | SpinPolarized T | FixSpin T | TotalSpin 8.0 | %block DM.InitSpin | 1 +1.0 | 2 -1.0 | 3 -1.0 | 4 +1.0 | 5 +1.0 | 6 +1.0 | 7 -1.0 | 8 -1.0 | 9 +1.0 | 10 +1.0 | 11 +1.0 | ............ | 40 +1.0 | %endblock DM.InitSpin | | the results for the spin density: | atom up down total | 1 4.968 -5.401 -.433 | 2 4.978 -5.411 -.433 | 3 5.397 -4.948 .449 | 4 5.406 -4.942 .464 | 5 5.431 -4.963 .468 | 6 5.407 -4.962 .445 | 7 5.415 -4.977 .438 | 8 4.957 -5.391 -.434 | 9 4.943 -5.404 -.461 | 10 5.439 -4.964 .475 | 12 5.420 -4.987 .433 | ............ | | The total spin is satisfied but not the local spins. I tried several options | of DM.MixingWeight and | DM.NumberPulay as well as for ElectronicTemperature but I cannot reach the | selected spin | distribution. | | best wishes, | | Eliseo | |
