Hello
I am trying to get the vibrational modes for the following system using DFT. I am using NWChem 6.5 and I am not able to get the vibrational modes. I was not sure if the patch which is given in this page or http://nwchemgit.github.io/Special_AWCforum/sp/id5149 would apply for my system too and if that is the only rectification available.
echo
title "cluster"
memory total 2000 mb #I thought segmentation fault was due to some memory issues, so increase total from 400 to 2000mb.
geometry autosym
Pd -3.78493565 1.99241247 -0.78722757
Pd -3.14879170 -0.73451269 -0.78726064
Pd -2.51264775 -3.46143787 -0.78729369
Pd -1.74142116 3.90679187 -0.78723053
Pd -1.11988907 1.19421949 -0.88090579
Pd -0.47503225 -1.56660404 -0.88041514
Pd 0.16701070 -4.27398363 -0.78732972
Pd 0.93823729 3.09424611 -0.78726656
Pd 1.59464768 0.37329742 -0.88143236
Pd 2.21052519 -2.35960422 -0.78733268
Pd 3.61789574 2.28170036 -0.78730258
Pd 4.25403969 -0.44522482 -0.78733564
Pd -2.67964416 0.81256671 1.49905647
Pd -2.04350020 -1.91435845 1.49902340
Pd -0.63612966 2.72694612 1.49905350
Pd 0.00001429 0.00002095 1.49902044
Pd 0.63615824 -2.72690422 1.49898738
Pd 2.04352879 1.91440036 1.49901748
Pd 2.67967273 -0.81252482 1.49898442
C -0.00087599 -0.00094796 -2.10286302
O -0.00115233 -0.00065097 -3.29875807
end
basis "large" cartesian
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
C library 6-311G** file /usr/local/NWChem/data/libraries/
O library 6-311G** file /usr/local/NWChem/data/libraries/
H library 6-311G** file /usr/local/NWChem/data/libraries/
end
ecp
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
end
set geometry:actlist 5 6 9 20 21
set "ao basis" "large"
dft
vectors input dft-freq.movecs output dft-freq-2.movecs
iterations 500
direct
mult 1
XC xpbe96 cpbe96
convergence ncyds 1000 damp 70 ncydp 100 diis 16 #default diis also gives the same error
smear 0.001
end
DRIVER
XYZ a.xyz
MAXITER 500
END
freq
temp 1 298
end
task dft freq
I am always getting the following error:
stpr_wrt_fd_from_sq: overwrite of existing file:./cluster.hess
stpr_wrt_fd_dipole: overwrite of existing file./cluster.fd_ddipole
HESSIAN: the one electron contributions are done in 134.5s
14:Segmentation Violation error, status=: 11
(rank:14 hostname:hpc-6 pid:22410):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
rank 14 in job 10 hpc-6_59277 caused collective abort of all ranks
exit status of rank 14: return code 11
Thanks for any help.
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