The problem of computing band of the system!
ntegration in 3d (fixed mesh): ipa= 6 f3= F
npri,iomax,iomin, thres, rmaxp, sp
0 6 1 0.00010 10.00 1.00
Integration points, checksum 0 153944 1231644 1922.021356
vxcg/d_diis workspace has max memory requirements 780.9 MB
p_diis workspace has max memory requirements 769.1 MB
matrix diagonalization has max memory requirements 2112.2 MB 141.9 150.3 1820.0
population matrix assembly has max memory requirements 1956.5 MB 141.9 150.3 1664.3
real array elements, matrices vectors etc: 673.7 MB
integer arrays : 25.8 MB
min recommended for all-incl workspace : 1517.3 MB
Total memory allocated for arrays : 2112.2 MB
disk space needed for TPSMX (r) 190.8 MB
per k-point ( 21) for TPVEC 612.5 MB
Total disk space needed for TPVEC 1.84 GB
insufficient memory for this job
increase Max_memory if possible to 2112.2 MB
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
And input is like this :
alculate energy
use_old_density_and_keep on
empty_bands 30
Symmetry off
# Electronic parameters
Spin_polarization unrestricted
Charge 0
Basis dnp
Pseudopotential dspp
Functional pbe
Aux_density octupole
Integration_grid medium
Occupation thermal 0.005
Cutoff_Global 3.7000 angstrom
Scf_iterations 100
# Kpoint definition file:
Kpoints file
22hhS@C59N-1_BandStr.kpoints
plot_dos on
plot_pdos on
In fact ,I install 24G memory in my system !!
What's the matter ?