Dear all
I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization
and scf run. Now in property calculation i calculated the DOS. However
during optical property calculation i am getting error of "Cannot allocate
array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also have tried
with lower no of k points i.e 8, 64 etc. but the problem remained same.
What i am observing is that Kmin, Kmax in the error is showing 1310722.
which i think is not reasonable.
For optic calculation i have done
x kgen
x lapw1
x lapw2 -fermi
x optic
after this i am getting this problem
[ambeshst@IITJ_HPC kczgs]$ x optic
emin,emax,nbvalmax -5.00000000000000 3.00000000000000
9999
creating ust
kmin,kmax -1310722 -1310722 -1310722 1310722 1310722
1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image PC Routine Line
Source
opticc 00000000004E123A Unknown Unknown Unknown
opticc 00000000004DFDB5 Unknown Unknown Unknown
opticc 0000000000491D26 Unknown Unknown Unknown
opticc 0000000000457215 Unknown Unknown Unknown
opticc 000000000047AA3A Unknown Unknown Unknown
opticc 000000000042617A planew_ 86
planew_tmp.f
opticc 00000000004380FC mom_mat_ 588
sph-UP_tmp.f
opticc 000000000042064D MAIN__ 453 opmain.f
opticc 000000000040337C Unknown Unknown Unknown
libc.so.6 000000344221D9C4 Unknown Unknown Unknown
opticc 0000000000403289 Unknown Unknown Unknown
27.105u 0.040s 0:28.25 96.0% 0+0k 0+0io 17pf+0w
error: command /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed
I have checked the memory issue but it should not be the case since i am
simulating the structure on HPC which has very high memory.
Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
