[Re:04] Ni3V no convergence

Posted on : April 27, 2015 (Mon) 12:45:25

by Bin

Thank you for your reply,Hitoshi

1. I have gone through your output file and I found little difference between ours except the following lines:
in your output file
symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
last= 243 np= 23 nt= 280 nrpt= 239 nk= 35 nd= 13
in my output file
symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
u 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
last= 243 np= 27 nt= 275 nrpt= 251 nk= 35 nd= 13

another line "u 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1" are added in my output file.( So I examine the spmain.f file and found these records are between line 190-416,but i am not capable to read it.)
Could the version of code cause these differences?
I use the latest version "cpa2002v009c.tgz.18feb2015February 18, 2015",What about you?

2. I also change the pmix to 0.015 as you suggested,but it shows no convergence as before.
ありがとうございます