On Jun 7, 2010, at 22:19 , Elie Moujaes wrote: > I used a vc relax to my superstructure but the programm stopped at > the 9th iteration
see here: http://www.quantum-espresso.org/user_guide/ node50.html#SECTION000111080000000000000 > (well it did not stop literally but the calculations ended with no > 9th iterations and no converged results along with errors related > to the c_bands): there are no errors. > iteration # 1 ecut= 10.00 Ry beta=0.05 > ecutwfc = 110D0 they don't look the same to me > ibrav= 0, celldm(1) =1.88972, > CELL_PARAMETERS hexagonal > 24.527679 0.000000 0.000000 > 0.000003 6.614491 0.000000 > 0.000000 0.000000 10.000000 why you all take pride in finding the most absurd way to specify > lattice parameters? P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
