Dear Sir Paulatto,<br>is it necessary to generate a new pseudopotential corresponding to the new occupations because the example doesnt do so. it uses Al pseudopotential corresponding to occupations<br>nl l occ<br>3S 0 2.00<br>
3P 1 1.00<br>3D 2 0.00<br><br>whereas the occupations card reads<br>OCCUPATIONS<br>1.0 1.0 1.0 1.0 0.0 0.0<br>1.0 1/3 1/3 1/3<br><br>sincerely,<br>Sreekar Guddeti<br>BTech + MTech<br>Engineering Physics <br>IIT Bombay<br>
India<br><br><br>> > Can somebody clearly tell me how to define occupations from input. I<br>
> cant<br>...<br>....<br clear="all">> It's quite easy, actually, there are only a couple of points you have to<br>
> keep in mind:<br>
><br>
> 1. if nspin=1 occupations can go from 0 to 2, you have to specify the<br>
> occupation from the lower to the highest band and the sum of the<br>
> occupations will have to be the number of electrons;<br>
><br>
> 2. if nspin=2 occupations go from 0 to 1, you specify the occupation for<br>
> spin up first, then for spin down (always on a newline);<br>
><br>
> Let's say you want to reproduce the calculation of the Cr isolated atom,<br>
> with semicore states in valence: 3s2 3p6 4s1 3d5 4p0<br>
><br>
> first with nspin=1 and spherical (as it is done in ld1.x):<br>
> OCCUPATIONS<br>
> 2 2 2 2 1 1 1 1 1 1 0 0 0<br>
> !3s2 3p6 4s1 3d5 4p0<br>
><br>
> then spin polarized (nspin=2), according to Hund's rule you have to<br>
> maximize the total angular momentum:<br>
> OCCUPATIONS<br>
> 1 1 1 1 1 1 1 1 1 1 0 0 0<br>
> 1 1 1 1 0 0 0 0 0 0 0 0 0<br>
> !3s2 3p6 4s1 3d5 4p0<br>
><br>....<br>-- <br>Sreekar Guddeti<br><br>