I was trying to calculate dielectric constant of TiN. I did self-consistent calculation first and then run the calculation of dielectric constant with INCAR like this:
PREC = Accurate
ALGO =VeryFast
ISPIN = 2
ISMEAR = 0
SIGMA = 0.1
NSW=0
NELM=160
NELMIN = 6
IBRION = 8
ENCUT = 520
AMIX=0.02
BMIX=0.0001
EDIFFG=-0.01
EDIFF=1E-7
NCORE=1
POTIM = 0.1
LWAVE=.T.
LCHARG=.T.
ISIF=2
LREAL= Auto
LEPSILON = .TRUE.
LPEAD = .TRUE.
MAGMOM = 216*1.0
However, I always get this error:
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.208534475583E+04 0.16173E-06 -0.89612E-06 16800 0.597E-04
DAV: 2 -0.208534445618E+04 0.29965E-03 0.30306E-03 13920 0.161E-04
DAV: 3 -0.208534479076E+04 -0.33458E-03 -0.28065E-03 15264 0.378E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 2 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 3 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 4 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 5 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 6 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
change of polarisation eV/A/(eV/A) component 1 : 0.000 0.000 0.000
dielectric tensor component 1 : 1.000 0.000 0.000
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 2 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 3 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 4 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 5 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 6 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
change of polarisation eV/A/(eV/A) component 2 : 0.000 0.000 0.000
dielectric tensor component 2 : 0.000 1.000 0.000
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 2 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 3 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 4 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 5 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 6 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
change of polarisation eV/A/(eV/A) component 3 : 0.000 0.000 0.000
dielectric tensor component 3 : 0.000 0.000 1.000
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00
RMM: 2 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00 0.000E+00
RMM: 3 0.000000000000E+00 0.00000E+00 0.00000E+00 0 0.000E+00 0.000E+00
vasp_std:243338 terminated with signal 11 at PC=72fc0e SP=7ffec5d89a70. Backtrace:
/project/def-jsong/share/vasp.6.1.1/bin/vasp_std[0x410e12]
/cvmfs/soft.computecanada.ca/nix/store/63pk88rnmkzjblpxydvrmskkc8ci7cx6-glibc-2.24/lib/libc.so.6(__libc_start_main+0xf0)[0x2b3ff97572e0]
/project/def-jsong/share/vasp.6.1.1/bin/vasp_std[0x410d2a]
srun: error: bc11628: task 55: Exited with exit code 1
I think it starts to calculate, but somehow always stop due to some errors.
My TiN structure has 216 atoms in total.
Can someone help me with this error?
Thank you so much.
Hi Calvin Cui
For complex structure with magnetic, please use a robust algorithm for the self consistent calculation by setting ALGO=normal，not veryfast (too aggresive algorithm).
Wang Jinkai
Hi,
I have tried using ALGO=NORMAL, but it doesn't work either.
hi Calvin Cui , was the reported infomation the same as the last error? please provide more info.
- Badges
- Science topic
- Similar topics
- Computer Communications (Networks)
- Simulators