calculation of static dielectric tensor

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luke419
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calculation of static dielectric tensor

#1 Post by luke419 » Sat Feb 21, 2015 9:11 am

I'd like to obtain static dielectric tensor using LEPSILON = .TRUE..
I've got the following OUTCAR and output file (the tails are shown.), which seems to be terminated normally.

OUTCAR
-------------------------------------------------------------------------------------------------------
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 402.837
User time (sec): 400.205
System time (sec): 2.632
Elapsed time (sec): 407.842
Maximum memory used (kb): 284564.
Average memory used (kb): 2766.
Minor page faults: 97782
Major page faults: 110
Voluntary context switches: 1511

output file

LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.222115517271E+03 0.22212E+03 -0.21645E+04 20160 0.718E+02
DAV: 2 -0.703508500923E+02 -0.29247E+03 -0.27276E+03 25944 0.158E+02
DAV: 3 -0.894101167494E+02 -0.19059E+02 -0.18679E+02 25536 0.424E+01
DAV: 4 -0.897638189003E+02 -0.35370E+00 -0.35332E+00 25512 0.629E+00
DAV: 5 -0.897693693177E+02 -0.55504E-02 -0.55498E-02 25752 0.777E-01 0.434E+01
RMM: 6 -0.879935571578E+02 0.17758E+01 -0.33064E+00 20160 0.472E+00 0.220E+01
RMM: 7 -0.885655030479E+02 -0.57195E+00 -0.24510E+00 20160 0.345E+00 0.593E+00
RMM: 8 -0.884242198587E+02 0.14128E+00 -0.35612E-01 20160 0.153E+00 0.220E+00
RMM: 9 -0.884934003470E+02 -0.69180E-01 -0.21796E-02 20160 0.374E-01 0.138E+00
RMM: 10 -0.885759629994E+02 -0.82563E-01 -0.35999E-02 20160 0.434E-01 0.636E-01
RMM: 11 -0.885859223861E+02 -0.99594E-02 -0.45702E-03 20160 0.148E-01 0.287E-01
RMM: 12 -0.885872118972E+02 -0.12895E-02 -0.29287E-03 20160 0.126E-01 0.170E-01
RMM: 13 -0.885872089007E+02 0.29965E-05 -0.68060E-04 20160 0.581E-02 0.775E-02
RMM: 14 -0.885871994730E+02 0.94277E-05 -0.67234E-05 19027 0.204E-02
1 F= -.88587199E+02 E0= -.88584636E+02 d E =-.885872E+02 mag= 0.0071
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.172E-02
----------------------------------------------------------

However, I cannot find the sentence of "MACROSCOPIC DIELECTRIC TENSOR" in OUTCAR file.
Did it stop without competing the job? There is no error message in err file.
In what case, such a case occur and what should I do for it?
By the way, is it correct that only one SCF loop is shown in outfile (not multiple of SCF loops for direction 1, 2, 3...)?

Thanks a lot for your helps in advance.

Best regards,
Young

BERNA AKGENC
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Re: calculation of static dielectric tensor

#2 Post by BERNA AKGENC » Tue Nov 10, 2015 6:52 am

Hi,
Could you share your OUTCAR file? It seems like the job has not been finished.

Best,

Berna Akgenc

daniel_pert
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Re: calculation of static dielectric tensor

#3 Post by daniel_pert » Sun Apr 24, 2022 2:55 pm

I am having the same issue. Was this problem ever solved? If so, how?

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