[Pw_forum] force does not convergence in vc-relax (too many g-vectors)

samira adimi samira_ad2002 at yahoo.com
Mon Jan 19 08:52:28 CET 2015


Dear QE users,
 I am trying to optimize alanate structure so  after findingexperimental cell parameters reported in some papers, I've used thisvalues for a scf calculation  and the total force was large. soI did vc-relax but the forces doesn't convergence and after doing allthe 50 step there is an error
Error in routineggen (124238):
     too many g-vectors
 
    stopping ...I changed atomic positions and celldm to the numbers reported in another paper (which of course wasn't so much different), changed cell_dofree from 'ALL' to 'xyz' and changed number of steps to 100 and mixing_beta from 0.7 to 0.4 and I wonder why it is so!? force convergence threshold is default (10-3) but it didn't get close to it at all .     Total force =    13.871671     Total SCF correction =     0.000894
     Total force =     0.197519     Total SCF correction =     0.000740
     Total force =     0.157196     Total SCF correction =     0.000621
     Total force =     0.115999     Total SCF correction =     0.000573
     Total force =     0.053391     Total SCF correction =     0.000327
     Total force =     0.040797     Total SCF correction =     0.000163
     Total force =     0.032710     Total SCF correction =     0.000225
     Total force =     0.029627     Total SCF correction =     0.000465
     Total force =     0.033331     Total SCF correction =     0.000301
     Total force =     0.035811     Total SCF correction =     0.000336
     Total force =     0.030198     Total SCF correction =     0.000162
     Total force =     0.022481     Total SCF correction =     0.000325
     Total force =     0.021899     Total SCF correction =     0.000137
     Total force =     0.022532     Total SCF correction =     0.000145
     Total force =     0.023763     Total SCF correction =     0.000080
     Total force =     0.025062     Total SCF correction =     0.000313
     Total force =     0.027075     Total SCF correction =     0.000213
     Total force =     0.032028     Total SCF correction =     0.000199
     Total force =     0.042803     Total SCF correction =     0.000254
     Total force =     0.058438     Total SCF correction =     0.000924
     Total force =     0.062056     Total SCF correction =     0.000269
     Total force =     0.063618     Total SCF correction =     0.000518
     Total force =     0.063175     Total SCF correction =     0.000544
     Total force =     0.073902     Total SCF correction =     0.000205
     Total force =     0.058493     Total SCF correction =     0.000251
     Total force =     0.052185     Total SCF correction =     0.000145
     Total force =     0.045162     Total SCF correction =     0.000246
     Total force =     0.046682     Total SCF correction =     0.000544
     Total force =     0.046137     Total SCF correction =     0.000237
     Total force =     0.045776     Total SCF correction =     0.000171
     Total force =     0.047833     Total SCF correction =     0.000445
     Total force =     0.047631     Total SCF correction =     0.000568
     Total force =     0.043484     Total SCF correction =     0.000084
     Total force =     0.037547     Total SCF correction =     0.000079
     Total force =     0.035930     Total SCF correction =     0.000198
     Total force =     0.037417     Total SCF correction =     0.000071
     Total force =     0.039621     Total SCF correction =     0.000122
     Total force =     0.041066     Total SCF correction =     0.000270
     Total force =     0.040720     Total SCF correction =     0.000494
     Total force =     0.037947     Total SCF correction =     0.000380
     Total force =     0.036433     Total SCF correction =     0.000483
     Total force =     0.037235     Total SCF correction =     0.000273
     Total force =     0.039574     Total SCF correction =     0.000137
     Total force =     0.042889     Total SCF correction =     0.000314
     Total force =     0.044080     Total SCF correction =     0.000545
     Total force =     0.044996     Total SCF correction =     0.000725
     Total force =     0.047969     Total SCF correction =     0.000268
     Total force =     0.054774     Total SCF correction =     0.000719
     Total force =     0.063602     Total SCF correction =     0.000861
     Total force =     0.074294     Total SCF correction =     0.001115
     Total force =     0.089046     Total SCF correction =     0.000614
     Total force =     0.126567     Total SCF correction =     0.000428
     Total force =     0.087063     Total SCF correction =     0.000251
     Total force =     0.060772     Total SCF correction =     0.000359
     Total force =     0.061800     Total SCF correction =     0.000717
     Total force =     0.066324     Total SCF correction =     0.000865
     Total force =     0.067172     Total SCF correction =     0.000806
     Total force =     0.049104     Total SCF correction =     0.000336
     Total force =     0.045172     Total SCF correction =     0.000227
     Total force =     0.042539     Total SCF correction =     0.000168
     Total force =     0.038010     Total SCF correction =     0.000382
     Total force =     0.031380     Total SCF correction =     0.000569
     Total force =     0.025136     Total SCF correction =     0.000272
     Total force =     0.025415     Total SCF correction =     0.000269
     Total force =     0.024962     Total SCF correction =     0.000336
     Total force =     0.026042     Total SCF correction =     0.000358
     Total force =     0.028929     Total SCF correction =     0.000430
     Although the total force is much lessthan the start point, the structure get worst and there is connectionbetween two potassium atoms, which is nonsense here. and Too many g-vectors?!  I don't know whyand where these errors come from! 
I have attached both input and outputfile.Thanks in advance.
Best regards,
Samira Adimi

P.S: Sorry for my bad english

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