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
calculation of static dielectric tensor
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Re: calculation of static dielectric tensor
Hi,
Could you share your OUTCAR file? It seems like the job has not been finished.
Best,
Berna Akgenc
Could you share your OUTCAR file? It seems like the job has not been finished.
Best,
Berna Akgenc
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- Newbie
- Posts: 1
- Joined: Tue Dec 15, 2020 9:14 pm
Re: calculation of static dielectric tensor
I am having the same issue. Was this problem ever solved? If so, how?