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

[Бранислав Миловановић]

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 
 2.42E+01
    34 Broy./Diag. 0.70E+00    2.7     1.02694146     -7882.2903511652 
 1.97E+01
    35 Broy./Diag. 0.70E+00    2.7     1.02572163     -7833.4164745080 
 4.89E+01
    36 Broy./Diag. 0.70E+00    2.7     1.02859994     -7878.1467068004 
-4.47E+01
    37 Broy./Diag. 0.70E+00    2.7     1.02924599     -7812.2513589335 
 6.59E+01
    38 Broy./Diag. 0.70E+00    2.7     1.02822047     -7899.1170081476 
-8.69E+01
    39 Broy./Diag. 0.70E+00    2.7     1.02715598     -7876.2960251819 
 2.28E+01
    40 Broy./Diag. 0.70E+00    2.7     1.02871900     -7939.8877789157 
-6.36E+01
    41 Broy./Diag. 0.70E+00    2.7     1.02766599     -7827.2772337753 
 1.13E+02
    42 Broy./Diag. 0.70E+00    2.7     1.02780452     -7823.8921903136 
 3.39E+00
    43 Broy./Diag. 0.70E+00    2.7     1.02878646     -7862.7815187639 
-3.89E+01
    44 Broy./Diag. 0.70E+00    2.7     1.02806441     -7910.5114238974 
-4.77E+01
...

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:
https://groups.google.com/g/cp2k/c/ugkJLz4PSSI/m/C-ProBR6BwAJ

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 
well.

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

Thanks in advance!

All best,
Branislav

 

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