In data 11 settembre 2009 alle ore 15:23:39, Shaptrishi Sharma <sh.shapt at gmail.com> ha scritto: > My nband value is 122 as my total number of atoms are 66 .of which 21 > Hydrogen.And if I remove the option nelup and neldw, I got it as "too > many bands are not converged" thus I increased my vaccum, however it > still > remains the same.
Dear Shaptrishi, from the file Doc/INPUT_PW.txt Variable: nelec Type: REAL Default: the same as ionic charge (neutral cell) Description: number of electron in the unit cell (may be noninteger if you wish) as you see, nelec is the total number of electrons, not only the ones from hydrogen. Accordingly, a few lines later you should have found: Variables: nelup, neldw Type: REAL Description: number of spin-up and spin-down electrons, respectively Note that this fixes the final value of the magnetization. The sum must yield nelec that must also be specified explicitly in this case. Not valid for spin-unpolarized or noncollinear calculations, only for LSDA. Obsolescent: use multiplicity or tot_magnetization instead. it says quite clearly that nelec=nelup+neldw, again nelec is the total number of electrons. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/