I am using atomate2 and fireworks to carry out a series of VASP SCP calculations. For some jobs, it shows the error:
Traceback (most recent call last):
File “/u/software/miniconda3_test/envs/autoplextest/lib/python3.10/site-packages/fireworks/core/rocket.py”, line 261, in run
m_action = t.run_task(my_spec)
File “/u/software/miniconda3_test/envs/autoplextest/lib/python3.10/site-packages/jobflow/managers/fireworks.py”, line 175, in run_task
response = job.run(store=store)
File “/u/software/miniconda3_test/envs/autoplextest/lib/python3.10/site-packages/jobflow/core/job.py”, line 583, in run
response = function(*self.function_args, **self.function_kwargs)
File “/u/software/miniconda3_test/envs/autoplextest/lib/python3.10/site-packages/atomate2/vasp/jobs/base.py”, line 234, in make
stop_children = should_stop_children(task_doc, **self.stop_children_kwargs)
File “/u/software/miniconda3_test/envs/autoplextest/lib/python3.10/site-packages/atomate2/vasp/run.py”, line 199, in should_stop_children
raise RuntimeError(
RuntimeError: Job was not successful (perhaps your job did not converge within the limit of electronic/ionic iterations)!
2024-02-04 16:24:01,198 INFO Rocket finished
But I am sure the calculation has converged.
See OSZICAR:
N E dE d eps ncg rms rms(c)
DAV: 1 0.117211003005E+04 0.11721E+04 -0.63653E+04 20928 0.136E+03
DAV: 2 0.435270681828E+03 -0.73684E+03 -0.69610E+03 25248 0.311E+02
DAV: 3 0.376870763804E+03 -0.58400E+02 -0.57644E+02 34880 0.764E+01
DAV: 4 0.373880971719E+03 -0.29898E+01 -0.29848E+01 28672 0.147E+01
DAV: 5 0.373840333485E+03 -0.40638E-01 -0.40636E-01 30880 0.212E+00 0.547E+02
RMM: 6 0.397606040384E+03 0.23766E+02 -0.56715E+01 23954 0.196E+01 0.125E+02
RMM: 7 0.359223600835E+03 -0.38382E+02 -0.32706E+01 26039 0.176E+01 0.803E+01
RMM: 8 0.402575548427E+03 0.43352E+02 -0.98782E+00 24793 0.944E+00 0.464E+01
RMM: 9 0.408117427608E+03 0.55419E+01 -0.38657E+00 26918 0.516E+00 0.151E+01
RMM: 10 0.408135665229E+03 0.18238E-01 -0.83017E-01 32718 0.273E+00 0.112E+01
RMM: 11 0.408453841519E+03 0.31818E+00 -0.37965E-01 33181 0.204E+00 0.899E+00
RMM: 12 0.408478485571E+03 0.24644E-01 -0.27854E-01 32021 0.159E+00 0.415E+00
RMM: 13 0.408584488502E+03 0.10600E+00 -0.13519E-01 32522 0.118E+00 0.225E+00
RMM: 14 0.408624083433E+03 0.39595E-01 -0.47916E-02 33806 0.778E-01 0.549E-01
RMM: 15 0.408623621393E+03 -0.46204E-03 -0.20761E-02 38846 0.432E-01 0.428E-01
RMM: 16 0.408623861042E+03 0.23965E-03 -0.10105E-02 39940 0.275E-01 0.190E-01
RMM: 17 0.408623170773E+03 -0.69027E-03 -0.57856E-03 40220 0.211E-01 0.104E-01
RMM: 18 0.408622851987E+03 -0.31879E-03 -0.33876E-03 40542 0.158E-01 0.127E-01
RMM: 19 0.408622659669E+03 -0.19232E-03 -0.20064E-03 40918 0.122E-01 0.576E-02
RMM: 20 0.408622530636E+03 -0.12903E-03 -0.12786E-03 40676 0.952E-02 0.530E-02
RMM: 21 0.408622455001E+03 -0.75635E-04 -0.76134E-04 40236 0.735E-02 0.319E-02
RMM: 22 0.408622408104E+03 -0.46897E-04 -0.48294E-04 39423 0.564E-02 0.113E-02
RMM: 23 0.408622380477E+03 -0.27627E-04 -0.29487E-04 39125 0.443E-02 0.594E-03
RMM: 24 0.408622364377E+03 -0.16100E-04 -0.18827E-04 38867 0.346E-02 0.252E-03
RMM: 25 0.408622350785E+03 -0.13592E-04 -0.11853E-04 38338 0.274E-02 0.463E-03
RMM: 26 0.408622344436E+03 -0.63488E-05 -0.75350E-05 37586 0.213E-02 0.239E-03
RMM: 27 0.408622341156E+03 -0.32801E-05 -0.47603E-05 36622 0.171E-02 0.204E-03
RMM: 28 0.408622336589E+03 -0.45670E-05 -0.31701E-05 35653 0.138E-02 0.351E-03
RMM: 29 0.408622335289E+03 -0.12997E-05 -0.19909E-05 34009 0.109E-02 0.220E-03
RMM: 30 0.408622334625E+03 -0.66409E-06 -0.13136E-05 33322 0.890E-03 0.795E-04
RMM: 31 0.408622333455E+03 -0.11701E-05 -0.83787E-06 31604 0.735E-03 0.227E-03
RMM: 32 0.408622333587E+03 0.13148E-06 -0.54904E-06 30496 0.625E-03
1 F= 0.40862233E+03 E0= 0.40862915E+03 d E =-.136326E-01
Could anyone help with this?