I'm running vasp5.2 to compute the eigenvalues of the hessian matrix of an 8-atom unit cell using an 11x11x7 kpoint mesh. Using IBRION=6, NFREE=2 and POTIM=0.02 vasp determines 3 degrees of freedom. Then, after it has completed all the displacements, I get the messages below. Any idea what's wrong?
Finite differences progress:
Degree of freedom: 3/ 3
Displacement: 2/ 2
Total: 6/ 6
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 3
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 3
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 3
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 3
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 3
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 3
VERY BAD NEWS! internal error in subroutineMKDMAT:
Moderators: Global Moderator, Moderator
-
dekoning
- Newbie
- Posts: 3
- Joined: Wed May 20, 2009 1:35 pm
- License Nr.: 5-17
- Location: Brazil
VERY BAD NEWS! internal error in subroutineMKDMAT:
Last edited by dekoning on Wed May 20, 2009 1:48 pm, edited 1 time in total.
-
alex
- Hero Member
- Posts: 586
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
VERY BAD NEWS! internal error in subroutineMKDMAT:
Hi there,
any news about that topic?
I got a similar one with that INCAR (frequency part):
IBRION = 8 # switches on the DFPT vibrational analysis (with no symmetry constraints)
ISIF = 0 ionic relaxation + stress tensor calcn.
LEPSILON = .TRUE. # enables to calculate and to print the BEC tensors
NSW = 1 # reduces nr. of ionic steps to 1; unlike for IBRION=5, here the setting is very important
NWRITE = 3 # affects OUTCAR verbosity: explicitly forces SQRT(mass)-divided eigenvectors to be printed
Linear response progress:
Degree of freedom: 30/ 30
N E dE d eps ncg rms rms(c)
RMM: 1 -0.357460074169E+00 -0.35746E+00 0.23477E-01 1734 0.744E-01
RMM: 2 -0.345541455243E+00 0.11919E-01 -0.27052E-02 1485 0.152E-01 0.127E-01
RMM: 3 -0.345755805505E+00 -0.21435E-03 -0.42822E-03 1364 0.602E-02 0.919E-02
RMM: 4 -0.345533311816E+00 0.22249E-03 -0.14344E-03 1465 0.319E-02 0.603E-02
RMM: 5 -0.345353727161E+00 0.17958E-03 -0.87253E-04 1397 0.258E-02 0.281E-02
RMM: 6 -0.345339550495E+00 0.14177E-04 -0.36450E-04 1528 0.122E-02 0.168E-02
RMM: 7 -0.345328420818E+00 0.11130E-04 -0.51796E-05 1582 0.473E-03 0.123E-02
RMM: 8 -0.345337421103E+00 -0.90003E-05 -0.24342E-05 1511 0.414E-03 0.585E-03
RMM: 9 -0.345342943241E+00 -0.55221E-05 -0.50640E-06 1469 0.277E-03 0.284E-03
RMM: 10 -0.345344762159E+00 -0.18189E-05 0.24759E-06 1445 0.224E-03 0.160E-03
RMM: 11 -0.345346455580E+00 -0.16934E-05 -0.18208E-06 1436 0.219E-03 0.722E-04
RMM: 12 -0.345347576293E+00 -0.11207E-05 -0.47210E-06 1480 0.199E-03 0.535E-04
RMM: 13 -0.345347311405E+00 0.26489E-06 -0.29969E-06 1411 0.209E-03 0.237E-04
force on displaced ion 47 direction 3 : -1.220 0.398 -7.561
Born effective charge ion 47 direction 3 : 0.187 -0.224 -2.979
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 5
The last two lines are repeated NCPU times.
Thanks
alex
any news about that topic?
I got a similar one with that INCAR (frequency part):
IBRION = 8 # switches on the DFPT vibrational analysis (with no symmetry constraints)
ISIF = 0 ionic relaxation + stress tensor calcn.
LEPSILON = .TRUE. # enables to calculate and to print the BEC tensors
NSW = 1 # reduces nr. of ionic steps to 1; unlike for IBRION=5, here the setting is very important
NWRITE = 3 # affects OUTCAR verbosity: explicitly forces SQRT(mass)-divided eigenvectors to be printed
Linear response progress:
Degree of freedom: 30/ 30
N E dE d eps ncg rms rms(c)
RMM: 1 -0.357460074169E+00 -0.35746E+00 0.23477E-01 1734 0.744E-01
RMM: 2 -0.345541455243E+00 0.11919E-01 -0.27052E-02 1485 0.152E-01 0.127E-01
RMM: 3 -0.345755805505E+00 -0.21435E-03 -0.42822E-03 1364 0.602E-02 0.919E-02
RMM: 4 -0.345533311816E+00 0.22249E-03 -0.14344E-03 1465 0.319E-02 0.603E-02
RMM: 5 -0.345353727161E+00 0.17958E-03 -0.87253E-04 1397 0.258E-02 0.281E-02
RMM: 6 -0.345339550495E+00 0.14177E-04 -0.36450E-04 1528 0.122E-02 0.168E-02
RMM: 7 -0.345328420818E+00 0.11130E-04 -0.51796E-05 1582 0.473E-03 0.123E-02
RMM: 8 -0.345337421103E+00 -0.90003E-05 -0.24342E-05 1511 0.414E-03 0.585E-03
RMM: 9 -0.345342943241E+00 -0.55221E-05 -0.50640E-06 1469 0.277E-03 0.284E-03
RMM: 10 -0.345344762159E+00 -0.18189E-05 0.24759E-06 1445 0.224E-03 0.160E-03
RMM: 11 -0.345346455580E+00 -0.16934E-05 -0.18208E-06 1436 0.219E-03 0.722E-04
RMM: 12 -0.345347576293E+00 -0.11207E-05 -0.47210E-06 1480 0.199E-03 0.535E-04
RMM: 13 -0.345347311405E+00 0.26489E-06 -0.29969E-06 1411 0.209E-03 0.237E-04
force on displaced ion 47 direction 3 : -1.220 0.398 -7.561
Born effective charge ion 47 direction 3 : 0.187 -0.224 -2.979
VERY BAD NEWS! internal error in subroutineMKDMAT:
Internal error: Couldn't get all directions! 5
The last two lines are repeated NCPU times.
Thanks
alex
Last edited by alex on Mon Feb 03, 2014 10:28 am, edited 1 time in total.