When i test some large workload (downloaded from qeforge),
i found that there is error when executing.
here is one example:
(GRIR443)
k( 6) = ( 0.0000000 0.0000000 -0.4337393), wk = 0.1250000
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
k( 8) = ( 0.0000000 -0.5773503 -0.4337393), wk = 0.3750000
Dense grid: 2233063 G-vectors FFT dimensions: ( 180, 180, 192)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 955.81 Mb ( 34936, 1793)
NL pseudopotentials 3184.63 Mb ( 34936, 5974)
Each V/rho on FFT grid 23.73 Mb ( 777600, 2)
Each G-vector array 2.13 Mb ( 279131)
G-vector shells 0.48 Mb ( 62923)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3823.26 Mb ( 34936, 7172)
Each subspace H/S matrix 196.22 Mb (3586,3586)
Each <psi_i|beta_j> matrix 163.44 Mb ( 5974, 1793)
Arrays for rho mixing 94.92 Mb ( 777600, 8)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine seqopn (16):
error opening ./grir443/GRIR.igk
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)
it shows that it couldn't open ./grir443/...igk
but igk file should be created when executing, right?
i don't know why it terminate.
the same is GRIR686 input.
HELP.
Thanks all.
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20140409/ec984e71/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: grir443
Type: application/octet-stream
Size: 40707 bytes
Desc: not available
Url :
http://pwscf.org/pipermail/pw_forum/attachments/20140409/ec984e71/attachment.obj
-------------- next part --------------
A non-text attachment was scrubbed...
Name: grir443.in
Type: application/octet-stream
Size: 24427 bytes
Desc: not available
Url :
http://pwscf.org/pipermail/pw_forum/attachments/20140409/ec984e71/attachment-0001.obj
