Problem with partial hessian

XL 2021-03-06

Hello, everyone,

I am using DMol3 within Materials Studio 2017R2 on CentOS 7. When I was trying to do a frequency calculation on zeolite structures optimized with constrains, I got the following error everytime: If I removed the constrains, the problems remain. Please kindly give me a hand, thanks always.

in the outmol:

Parallel eigenvalue solution:
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations:
Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011)

Warning: SYMDEC file generation reset to off

Warning: dspp takes precedence over using symmetrized basis

Warning: Existing Hessian file deleted.

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
liblib_sparskit.s 00007FD65F2C9D55 Unknown Unknown Unknown
liblib_sparskit.s 00007FD65F2C7B17 Unknown Unknown Unknown
liblib_NEGF.so 00007FD65F95C982 Unknown Unknown Unknown
liblib_NEGF.so 00007FD65F95C7D6 Unknown Unknown Unknown
liblib_NEGF.so 00007FD65F911315 Unknown Unknown Unknown
liblib_NEGF.so 00007FD65F91456D Unknown Unknown Unknown
libpthread.so.0 00007FD65CCCA5D0 Unknown Unknown Unknown
dmol3.exe 0000000000AF92E2 Unknown Unknown Unknown
dmol3.exe 000000000106CAE4 Unknown Unknown Unknown
dmol3.exe 0000000000655C39 Unknown Unknown Unknown
dmol3.exe 00000000004124E6 Unknown Unknown Unknown
dmol3.exe 00000000004123FE Unknown Unknown Unknown
libc.so.6 00007FD65C910495 Unknown Unknown Unknown
dmol3.exe 0000000000412309 Unknown Unknown Unknown

in the DMol3.log

Message: License checkout of MS_dmol successful
Message: License checkout of MS_dsolid successful
Message: Using user-supplied basis set file: basfile_v4.4
Warning: SYMDEC file generation reset to off
Warning: dspp takes precedence over using symmetrized basis
Warning: Existing Hessian file deleted.
MFI-48-freq finished : error(DMol terminated with unknown error status.)
Finished
1615015064 progress -1
1615015065 status new running
1615015066 message License checkout of MS_dmol successful
1615015066 message License checkout of MS_dsolid successful
1615015066 message Using user-supplied basis set file: basfile_v4.4
1615015066 message Warning: SYMDEC file generation reset to off
1615015066 message Warning: dspp takes precedence over using symmetrized basis
1615015066 message Warning: Existing Hessian file deleted.
1615015066 progress 100
1615015066 message error DMol terminated with unknown error status.
1615015066 status new failure-completed

err file: