non stopping SCF cycle in finite electric fields calculatiions

[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

[support_vasp]

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