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non stopping SCF cycle in finite electric fields calculatiions

Posted: Mon Nov 25, 2013 3:52 pm
by eariel
Hi,
I am computing the dielectric constant using LCALCEPS = .TRUE. I see that in the calculations with finite electric field the SCF cycle is not stopping when the accuracy prescribed with EDIFF is reached.

I have set the specific parameters
EDIFF = 1E-8
LCALCEPS = .TRUE.
NELM = 100

but the OSZICAR looks like non stopping when the energy variatins are smaller than EDIFF, e.g., in step 7

DMP: 7 -0.256076151053E+03 0.72366E-08 -0.24184E-09 2560 0.218E-09 0.101E-08
it rather goes on to the reach NELM steps. Also, I note that the continuation of the cycle degrades the energy, see, e.g., step 31
DMP: 31 -0.255680291049E+03 0.27383E+00 -0.21181E+01 2560 0.638E+01-0.284E+01
then it goes on to step 100
DMP: 100 -0.256076150910E+03 0.75478E-07 -0.61827E-06 2560 0.194E-05-0.103E-05

Also, at step 100, the OUTCAR reports
------------------------ aborting loop because EDIFF is reached ----------------------------------------

It looks like a bug, or a compilation problem.

Below is a more extended display of the OSZICAR.

DMP: 26 -0.256076151150E+03 0.12606E-08 -0.11983E-07 2560 0.173E-07 0.331E-07
DMP: 27 -0.256076151148E+03 0.22438E-08 -0.99455E-08 2560 0.144E-07 0.273E-07
#This is the end of the zero field calculation
N E dE d eps ncg rms ort
SDA: 1 -0.256076151144E+03 0.59612E-08 -0.24168E-07 2560 0.604E-07 0.000E+00
DMP: 2 -0.256076151131E+03 0.13604E-07 -0.19956E-07 2560 0.322E-07 0.464E-07
DMP: 3 -0.256076151109E+03 0.21354E-07 -0.10510E-07 2560 0.134E-07 0.338E-07
DMP: 4 -0.256076151088E+03 0.21221E-07 -0.44936E-08 2560 0.487E-08 0.167E-07
DMP: 5 -0.256076151071E+03 0.16701E-07 -0.17297E-08 2560 0.168E-08 0.691E-08
DMP: 6 -0.256076151060E+03 0.11511E-07 -0.64127E-09 2560 0.587E-09 0.266E-08
DMP: 7 -0.256076151053E+03 0.72366E-08 -0.24184E-09 2560 0.218E-09 0.101E-08
DMP: 8 -0.256076151048E+03 0.44694E-08 -0.97061E-10 2560 0.898E-10 0.400E-09
DMP: 9 -0.256076151046E+03 0.27073E-08 -0.42852E-10 2560 0.422E-10 0.170E-09
DMP: 10 -0.256076151044E+03 0.16024E-08 -0.21185E-10 2560 0.227E-10 0.791E-10
DMP: 11 -0.256076151043E+03 0.10064E-08 -0.11773E-10 2560 0.139E-10 0.406E-10
DMP: 12 -0.256076151042E+03 0.60516E-09 -0.73177E-11 2560 0.960E-11 0.228E-10
DMP: 13 -0.256076151042E+03 0.42979E-09 -0.51493E-11 2560 0.760E-11 0.138E-10
DMP: 14 -0.256076151042E+03 0.40217E-09 -0.44536E-11 2560 0.779E-11 0.875E-11
DMP: 15 -0.256076151041E+03 0.23510E-09 -0.60242E-11 2560 0.133E-10 0.461E-11
DMP: 16 -0.256076151041E+03 0.29104E-09 -0.27623E-10 2560 0.746E-10-0.145E-10
DMP: 17 -0.256076151041E+03 0.18395E-09 -0.30737E-09 2560 0.842E-09-0.193E-09
DMP: 18 -0.256076151040E+03 0.72941E-09 -0.48159E-08 2560 0.132E-07-0.315E-08
DMP: 19 -0.256076151034E+03 0.65058E-08 -0.73560E-07 2560 0.201E-06-0.455E-07
DMP: 20 -0.256076150917E+03 0.11659E-06 -0.11296E-05 2560 0.311E-05-0.760E-06
DMP: 21 -0.256076149434E+03 0.14827E-05 -0.13617E-04 2560 0.380E-04-0.103E-04
DMP: 22 -0.256076134138E+03 0.15297E-04 -0.12838E-03 2560 0.363E-03-0.110E-03
DMP: 23 -0.256076017977E+03 0.11616E-03 -0.91153E-03 2560 0.262E-02-0.901E-03
DMP: 24 -0.256075364401E+03 0.65358E-03 -0.48346E-02 2560 0.142E-01-0.552E-02
DMP: 25 -0.256072748785E+03 0.26156E-02 -0.18763E-01 2560 0.564E-01-0.248E-01
DMP: 26 -0.256065541702E+03 0.72071E-02 -0.52505E-01 2560 0.162E+00-0.803E-01
DMP: 27 -0.256052608103E+03 0.12934E-01 -0.10464E+00 2560 0.334E+00-0.190E+00
DMP: 28 -0.256038965103E+03 0.13643E-01 -0.15552E+00 2560 0.511E+00-0.319E+00
DMP: 29 -0.256022632307E+03 0.16333E-01 -0.24634E+00 2560 0.789E+00-0.453E+00
DMP: 30 -0.255954121391E+03 0.68511E-01 -0.66060E+00 2560 0.200E+01-0.920E+00
DMP: 31 -0.255680291049E+03 0.27383E+00 -0.21181E+01 2560 0.638E+01-0.284E+01
DMP: 32 -0.254978971159E+03 0.70132E+00 -0.53555E+01 2560 0.164E+02-0.798E+01
DMP: 33 -0.254048718007E+03 0.93025E+00 -0.86863E+01 2560 0.276E+02-0.155E+02
DMP: 34 -0.253794350148E+03 0.25437E+00 -0.85783E+01 2560 0.285E+02-0.186E+02
DMP: 35 -0.254388458842E+03 -0.59411E+00 -0.56137E+01 2560 0.195E+02-0.143E+02
DMP: 36 -0.255177909623E+03 -0.78945E+00 -0.26198E+01 2560 0.965E+01-0.811E+01
DMP: 37 -0.255698659583E+03 -0.52075E+00 -0.95371E+00 2560 0.376E+01-0.361E+01
DMP: 38 -0.255940500559E+03 -0.24184E+00 -0.34221E+00 2560 0.123E+01-0.990E+00
DMP: 39 -0.256020843226E+03 -0.80343E-01 -0.11929E+00 2560 0.472E+00-0.456E+00
DMP: 40 -0.256057934161E+03 -0.37091E-01 -0.41388E-01 2560 0.143E+00-0.103E+00
DMP: 41 -0.256065956230E+03 -0.80221E-02 -0.19213E-01 2560 0.746E-01-0.696E-01
............
DMP: 98 -0.256076150995E+03 -0.42805E-08 -0.16901E-06 2560 0.593E-06-0.446E-06
DMP: 99 -0.256076150986E+03 0.86698E-08 -0.26361E-06 2560 0.838E-06-0.467E-06
DMP: 100 -0.256076150910E+03 0.75478E-07 -0.61827E-06 2560 0.194E-05-0.103E-05
N E dE d eps ncg rms ort
SDA: 1 -0.256076001479E+03 0.14951E-03 -0.68089E-03 2560 0.170E-02 0.000E+00
DMP: 2 -0.256076506826E+03 -0.50535E-03 -0.38948E-03 2560 0.545E-03 0.825E-03
...........

Best regards
Eduardo Menendez Proupin

Re: non stopping SCF cycle in finite electric fields calculatiions

Posted: Tue Sep 10, 2024 2:37 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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