[CP2K-user] [CP2K:18394] Bulk Iron convergence problem

Бранислав Миловановић dr.branislavm at gmail.com
Sun Jan 29 13:24:10 UTC 2023

Dear CP2K users,

I'm encountering convergence problems when trying to optimize the bulk iron 
supercell consisting from 64 Fe atoms, i.e. 4x4x4 supercell. I wanted to 
simulate adsorption of different organic molecules on Fe slab later, so 
this is my starting point.

SCF can't converge no matter what MIXING and DIAGONALIZATION method I 
apply. I always get something like this:

    33 Broy./Diag. 0.70E+00    2.7     1.02510462     -7902.0344477276 
    34 Broy./Diag. 0.70E+00    2.7     1.02694146     -7882.2903511652 
    35 Broy./Diag. 0.70E+00    2.7     1.02572163     -7833.4164745080 
    36 Broy./Diag. 0.70E+00    2.7     1.02859994     -7878.1467068004 
    37 Broy./Diag. 0.70E+00    2.7     1.02924599     -7812.2513589335 
    38 Broy./Diag. 0.70E+00    2.7     1.02822047     -7899.1170081476 
    39 Broy./Diag. 0.70E+00    2.7     1.02715598     -7876.2960251819 
    40 Broy./Diag. 0.70E+00    2.7     1.02871900     -7939.8877789157 
    41 Broy./Diag. 0.70E+00    2.7     1.02766599     -7827.2772337753 
    42 Broy./Diag. 0.70E+00    2.7     1.02780452     -7823.8921903136 
    43 Broy./Diag. 0.70E+00    2.7     1.02878646     -7862.7815187639 
    44 Broy./Diag. 0.70E+00    2.7     1.02806441     -7910.5114238974 

I followed the instructions from the previous discussions here in group and 
assembled the attached input file. Also, I looked for discussions regarding 
metallic systems including Fe such as:

I have an experience with the CP2K and molecular systems but not for solid 
state calculations.

I also tried the following:
1) To use the smaller cell and MONKHORST-PACK Scheme (somewhere I saw that 
for cp2k it is recommended to perform calculations on the supercells)
2) To introduce a small random displacement in the system
3) To change ALPHA, BETA and other parameters within the MIXING section.
4) To try different MULTIPLICITY and initial MAGNETIZATION for Fe atoms.
but problem persists.

I'm not sure what RELAX_MULTIPLICITY constant to use and if MAGNETIZATION 
and MULTIPLICITY are correct in this case. Need clarification on this as 

I attached my input and coord file, not sure where I'm making mistake.

Thanks in advance!

All best,


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