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