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scGW stuck after couple of iterations
Posted: Fri May 23, 2014 6:05 pm
by fme3535
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.
scGW stuck after couple of iterations
Posted: Mon May 26, 2014 7:39 am
by admin
please give the error messages you receive
scGW stuck after couple of iterations
Posted: Thu Jun 05, 2014 5:08 pm
by fme3535
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
scGW stuck after couple of iterations
Posted: Wed Aug 27, 2014 1:18 pm
by xiaoqiugood
I also met the similar problem:
the QP energy is NaN.
Could some one kindly tell us the solution to this problem?