The "ERROR FEXCP" happened in non-self consistent calculation
Posted: Tue Dec 24, 2013 2:42 am
Dear all,
I was running non-self consistent calculation in order to get the band structure. I had the self consistent process completed and then I copied the CHGCAR to the following band structure computation. However, I got the ERROR FEXCP message. I looked through the forums and people primarily encountered the problem as doing relaxation (self consistent). Would you please help me out? Thank you!
=======================================================================
The error message is:
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.127718517746E+04 0.12772E+04 -0.72895E+04 19200 0.148E+03
DAV: 2 -0.433564778294E+02 -0.13205E+04 -0.12695E+04 20568 0.321E+02
DAV: 3 -0.158438748507E+03 -0.11508E+03 -0.10778E+03 24240 0.105E+02
DAV: 4 -0.162526693744E+03 -0.40879E+01 -0.40652E+01 22272 0.203E+01
DAV: 5 -0.162698452845E+03 -0.17176E+00 -0.17169E+00 28104 0.433E+00
DAV: 6 -0.162701668645E+03 -0.32158E-02 -0.32152E-02 22872 0.514E-01
DAV: 7 -0.162701784747E+03 -0.11610E-03 -0.11610E-03 28656 0.958E-02
DAV: 8 -0.162701787322E+03 -0.25747E-05 -0.25753E-05 23304 0.104E-02
DAV: 9 -0.162701787459E+03 -0.13675E-06 -0.13597E-06 25968 0.193E-03
DAV: 10 -0.162701787464E+03 -0.48203E-08 -0.43773E-08 15744 0.293E-04
1 F= -.16270179E+03 E0= -.16267209E+03 d E =-.162702E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.534E-01 g(S)= 0.429E+02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.429E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409977686217E+03 -0.24728E+03 -0.41950E+03 21528 0.422E+02
DAV: 2 -0.451555031213E+03 -0.41577E+02 -0.39342E+02 29856 0.641E+01
DAV: 3 -0.452967219155E+03 -0.14122E+01 -0.87926E+00 30168 0.976E+00
DAV: 4 -0.452997627734E+03 -0.30409E-01 -0.30250E-01 29016 0.122E+00
DAV: 5 -0.452998912568E+03 -0.12848E-02 -0.12843E-02 29688 0.182E-01
DAV: 6 -0.452998937015E+03 -0.24447E-04 -0.24441E-04 29592 0.258E-02
DAV: 7 -0.452998938029E+03 -0.10143E-05 -0.10127E-05 29064 0.380E-03
DAV: 8 -0.452998938043E+03 -0.13159E-07 -0.13319E-07 19200 0.507E-04
DAV: 9 -0.452998938040E+03 0.22264E-08 -0.32533E-09 16584 0.142E-04
2 F= -.45299894E+03 E0= -.45284854E+03 d E =-.290297E+03
ZBRENT: can't locate minimum, use default step
trial-energy change: -290.297151 1 .order -186.681782 -42.913449 -330.450115
step: 4.0000(harm= 4.0000) dis= 0.04129 next Energy= -2634.648908 (dE=-0.247E+04)
bond charge predicted
N E dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 4767
=======================================================================
INCAR:
PREC = Accurate
ISTART = 0
ICHARG = 11
IBRION = 2
NSW = 30
NELMIN = 5
ISIF = 3
ENCUT = 550
ISMEAR = 0
SIGMA = 0.2
ISPIN = 1
EDIFF = 1.0E-08
EDIFFG = -1.0e-07
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
NEDOS = 5001
Again, thanks a lot.
I was running non-self consistent calculation in order to get the band structure. I had the self consistent process completed and then I copied the CHGCAR to the following band structure computation. However, I got the ERROR FEXCP message. I looked through the forums and people primarily encountered the problem as doing relaxation (self consistent). Would you please help me out? Thank you!
=======================================================================
The error message is:
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.127718517746E+04 0.12772E+04 -0.72895E+04 19200 0.148E+03
DAV: 2 -0.433564778294E+02 -0.13205E+04 -0.12695E+04 20568 0.321E+02
DAV: 3 -0.158438748507E+03 -0.11508E+03 -0.10778E+03 24240 0.105E+02
DAV: 4 -0.162526693744E+03 -0.40879E+01 -0.40652E+01 22272 0.203E+01
DAV: 5 -0.162698452845E+03 -0.17176E+00 -0.17169E+00 28104 0.433E+00
DAV: 6 -0.162701668645E+03 -0.32158E-02 -0.32152E-02 22872 0.514E-01
DAV: 7 -0.162701784747E+03 -0.11610E-03 -0.11610E-03 28656 0.958E-02
DAV: 8 -0.162701787322E+03 -0.25747E-05 -0.25753E-05 23304 0.104E-02
DAV: 9 -0.162701787459E+03 -0.13675E-06 -0.13597E-06 25968 0.193E-03
DAV: 10 -0.162701787464E+03 -0.48203E-08 -0.43773E-08 15744 0.293E-04
1 F= -.16270179E+03 E0= -.16267209E+03 d E =-.162702E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.534E-01 g(S)= 0.429E+02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.429E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409977686217E+03 -0.24728E+03 -0.41950E+03 21528 0.422E+02
DAV: 2 -0.451555031213E+03 -0.41577E+02 -0.39342E+02 29856 0.641E+01
DAV: 3 -0.452967219155E+03 -0.14122E+01 -0.87926E+00 30168 0.976E+00
DAV: 4 -0.452997627734E+03 -0.30409E-01 -0.30250E-01 29016 0.122E+00
DAV: 5 -0.452998912568E+03 -0.12848E-02 -0.12843E-02 29688 0.182E-01
DAV: 6 -0.452998937015E+03 -0.24447E-04 -0.24441E-04 29592 0.258E-02
DAV: 7 -0.452998938029E+03 -0.10143E-05 -0.10127E-05 29064 0.380E-03
DAV: 8 -0.452998938043E+03 -0.13159E-07 -0.13319E-07 19200 0.507E-04
DAV: 9 -0.452998938040E+03 0.22264E-08 -0.32533E-09 16584 0.142E-04
2 F= -.45299894E+03 E0= -.45284854E+03 d E =-.290297E+03
ZBRENT: can't locate minimum, use default step
trial-energy change: -290.297151 1 .order -186.681782 -42.913449 -330.450115
step: 4.0000(harm= 4.0000) dis= 0.04129 next Energy= -2634.648908 (dE=-0.247E+04)
bond charge predicted
N E dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 4767
=======================================================================
INCAR:
PREC = Accurate
ISTART = 0
ICHARG = 11
IBRION = 2
NSW = 30
NELMIN = 5
ISIF = 3
ENCUT = 550
ISMEAR = 0
SIGMA = 0.2
ISPIN = 1
EDIFF = 1.0E-08
EDIFFG = -1.0e-07
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
NEDOS = 5001
Again, thanks a lot.