Dear Niraj, Have you change symmetry operation 1 before running init_w2w?
Thanks wasim On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal <debonairni...@gmail.com> wrote: > Dear Elias > Thank you for your reply. > This is full error message I get when I run x w2w -up -so -p > > forrtl: severe (39): error during read, unit 9, file > /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1 > Image PC Routine Line > Source > w2wc 000000000043CB33 Unknown Unknown Unknown > w2wc 0000000000465A44 Unknown Unknown Unknown > w2wc 0000000000429D82 read_vec_ 52 > read_vec.f > w2wc 00000000004238FD MAIN__ 159 main.f > w2wc 0000000000403B9E Unknown Unknown Unknown > libc.so.6 00000037F501ED5D Unknown Unknown Unknown > w2wc 0000000000403AA9 Unknown Unknown Unknown > 0.042u 0.037s 0:00.09 77.7% 0+0k 24+32io 0pf+0w > > > However, the program runs smoothly in serial version! > > Also as I said here: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html > , > I get no error at all when I consider bands starting from band index 1! > > > > On Wed, Jun 29, 2016 at 12:02 PM, Elias Assmann <elias.assm...@gmail.com> > wrote: > >> Dear Niraj Aryal, >> >> Sorry for the delayed reply. I will give my two Euro cents on your >> report below. If you have solved the problem in the meantime, please >> tell us what it was. >> >> On 06/15/2016 06:37 AM, Niraj Aryal wrote: >> > The crystal I am working is Zr2Te2P which has rhombohedral lattice >> > structure and has inversion symmetry. First I performed spin polarized >> > with spin orbit coupling DFT calculation and as per the direction in the >> > manual of w2w, I performed following steps: >> > >> > ->prepare_w2wdir dft_dir wannier_dir >> > >> > ->cd wannier_dir ; then init_w2w >> > >> > -> x lapw1 -up -p ; x lapw1 -dn -p >> > >> > -> x lapwso -up -p >> > >> > -> x w2w -up -so -p >> >> This appears to be correct. >> >> > /forrtl: severe (39): error during read, unit 9, file >> wannier.vectorsoup_1/ >> >> This is not a lot of information to go by. Are there no other messages? >> >> Does the same thing happen in a non-parallelized calculation? (If >> necessary use fewer k-points, smaller RKmax etc.) >> >> >> Elias >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > > -- > With regards > > Niraj Aryal > Grad. Student > Florida State University > Tallahassee, Florida-32304 > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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