scGW stuck after couple of iterations

Message

fme3535 · #1 Post by **fme3535** » Fri May 23, 2014 6:05 pm

With ALGO set to either scGW or scGW0 for a bulk TiN system I am unable to go beyond second iteration. The NELM is set to = 3 or 4. For bulk Si system I do not see any such problem but with any other system I have tried I run into this problem. It has been brought to attention before but has anyone found any solution or reason of the problem?
Thanks.

#2 Post by **admin** » Mon May 26, 2014 7:39 am

please give the error messages you receive

fme3535 · #3 Post by **fme3535** » Thu Jun 05, 2014 5:08 pm

Thanks for your reply. It finished first iteration. In second iteration it printed QP-energies values as NaN and after that it is stuck there without giving any error message until allocated time is over.
These are the last few line of OUTCAR
---------------
254 121.7049 NaN 122.5191 122.5292 0.9878 0.0000
255 121.7049 NaN 122.5186 122.5287 0.9878 0.0000
256 121.7049 NaN 122.5187 122.5288 0.9878 0.0000

--------------------------------------------------------------------------------------------------------

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

GW_DIAG: cpu time 8.15: real time 8.16

xiaoqiugood · #4 Post by **xiaoqiugood** » Wed Aug 27, 2014 1:18 pm

I also met the similar problem:
the QP energy is NaN.
Could some one kindly tell us the solution to this problem?