Hi, Answers to these questions were done in the forum before. Please search mails in the forum. Nevertheless I will try to give short answers again
> In nscf file > task # 1 > from phq_init:error# 1 > wrong order of k points In my experience it is caused by inproperly finished nscf-calculations. Check your nscf.out file. > or > from read_namelists:error # 225 > reading namelist cell There is definitely an error in your input file. Check carefully &cell section of your input file and compare with keywords in INPUT_PW file in /Doc. > The second question, when I calculate the phonon > frequencies under pressure,it appears error in nscf > file like this : > from ptoinit :error > starting and expected charges differ So interesting. You did not finish any phonon calculation and then started to study phonons under pressure. I remember there was such a kind question in the forum, too. One possible error is that you try to specify number of electrons, but number of output electrons is not the same. More likely there is a mistake in your input file. Bests, Eyvaz. > I'm thirsty for your reply.Thanks. > Best regards > > > --------------------------------- > ????????????????-3.5G??????20M?????? __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
