[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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