Dear Davide. I moved coordinates of fixed atoms to the first lines but the situation didn't changed. Anyway, thank you.
> Pavel B Sorokin wrote: >> Dear PWSCF community! >> >> I need to freeze the position of some atoms during vc-relax mode. >> In the manual I found that I should type something like that >> >> ATOMIC_POSITIONS angstrom >> X1 x1 y1 z1 0 0 0 >> X2 x2 y2 z2 1 1 1 >> ... >> >> if I want to fix atom 1. >> >> This option works in the relax calculation but unfortunately doesn't >> work in vc-relax mode. May you give me any tips how I can solve this >> problem? >> >> Thanks!! >> > Dear Pavel, > this old post could be relevant. I don't know how much > the vc-relax subroutine have been modified since last year. > http://www.democritos.it/pipermail/pw_forum/2007-October/007374.html Sincerely yours, Pavel Sorokin
