Hello. I took from the site MaterialSproject.org Model. And first I want to calculate its energy. I set the calculation parameters and provided 150 GB of RAM. But all the same, for the reason, there is not enough space. What can be wrong?
%NoSave
%CPU=0-62
%mem=150GB
#p hf/ugbs integral=NoXCTest
Title Card Required
0 1
Sm 0.00000000 1.35095950 6.30762382
Fe 1.29208300 1.35095950 1.80358400
Co 0.00000000 0.00000000 3.60716800
Sm 0.00000000 4.05287850 0.90671218
Sm 2.58416600 4.05287850 2.70045582
Sm 2.58416600 1.35095950 4.51388018
Fe 3.87624900 1.35095950 1.80358400
Fe 1.29208300 4.05287850 5.41075200
Fe 3.87624900 4.05287850 5.41075200
Co 0.00000000 2.70191900 3.60716800
Co 2.58416600 2.70191900 0.00000000
Co 2.58416600 0.00000000 0.00000000
Tv 5.16833200 0.00000000 0.00000000
Tv 0.00000000 5.40383800 0.00000000
Tv 0.00000000 0.00000000 7.21433600
Generated k point mesh (from -Pi to Pi):
K space mesh: X= 26 Y= 24 Z= 18
A half-cell shift: 0
Using k point mesh (from -Pi to Pi):
K space mesh: X= 26 Y= 24 Z= 18
A half-cell shift: 0
CountK=T Total number of k points: 0
CountK=T Total number of k points: 5620
NPDir=3 NMtPBC= 5075 NCelOv= 5075 NCel= 5075 NClECP= 5075 NCelD= 5075
NCelK= 5075 NCelE2= 5075 NClLst= 3218 CellRange= 100.0.
Out-of-memory error in routine STVDrv-2 (IEnd= 37230083558 MxCore= 20132659200)
Use %mem=35506MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in /home/sefm/gaussian/g16/l302.exe at Tue Jun 11 15:32:06 2024.
Hello Daniil Pavlovich
You used too much RAM. In the error text, it is mentioned that you need some MW of RAM.
Email [email protected], experts will help you in this field.