Hi
I tried running an scf calculation for a supercell with 120 atoms. I get the
following
error message :
Error in routine regterg (5014): cannot allocate psi
Below is the output from the run:
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 137.43 Mb ( 37527, 240)
NL pseudopotentials 412.28 Mb ( 37527, 720)
Each V/rho on FFT grid 21.09 Mb (1382400)
Each G-vector array 2.43 Mb ( 318482)
G-vector shells 0.03 Mb ( 3845)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 274.86 Mb ( 37527, 960)
Each subspace H/S matrix 7.03 Mb ( 960, 960)
Each <psi_i|beta_j> matrix 1.32 Mb ( 720, 240)
Arrays for rho mixing 168.75 Mb (1382400, 8)
I have 4 GB ram on my machine. Is the error due to memory problems or
something else.
>From the output it appears I have enough memory but not sure how that works.
Thanks
Vijaya
UNM
USA
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