In data 18 agosto 2009 alle ore 18:38:37, Vahid Askarpour <vaskarpour at yahoo.com> ha scritto: > invalid lattice parameters ( celldm or a ) : ] > ... > ibrav = 14, celldm(2) = 0.5988224025, > celldm(3) = 0.8010074809, > celldm(4) = 0.0000614269, > celldm(5) = 0.0003768014, > celldm(6) = 0.5987680123,
Dear Vahid, the code is suggesting you what you have to: you forgot to specify celldm(1), i.e. the main lattice parameter. Which, in your case will be 9.127/.529177 bohr. Furthermore, I've noticed you've specified the cell also using the CELL_PARAMETERS card; keep in mind that they will are ignored, unless ibrav=0. 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/
