ALGO=TDHF Error - TWOELECTRON4O_STORE_SCALA

[chandan_kumarvishwakarma1]

Dear users,

I am getting the same error i.e " internal error 4 in TWOELECTRON4O_STORE_SCALA: 2 1" with ALGO=TDHF.
I checked with smaller k-points and even with more computing nodes.

Please let me know about the same.


---
Chandan

[alexey.tal]

Hi,

Could you please provide all relevant input and output files for your calculation according to the forum guidelines.

[chandan_kumarvishwakarma1]

Dear Alexey,

Here I am attaching a tar file including all the inputs,
Please refer, INCAR.DFT as a first step of mBSE calculation i.e. scf calculation and INCAR.mBSE as the INCAR for
the mBSE calculation.
I have checked my calculation using smaller kpoints 5x5x5 also but I am getting similar error.

Please find the attachment.


---
Chandan

[alexey.tal]

If you reduce the k-points grid to 5x5x5, the BSE Hamiltonian rank according to your INCAR is 5^3*64*64=512000 and the required memory is rank^2. For double precision it is about 4TB. Are you sure that your nodes have enough memory?

You should try to reduce both the number of included states and k-points and see if your calculations finishes normally.