What should I change in my input file to have convergence? I put an high number of empty states as suggested in the Si-HF input file provided in the examples but it does not work.
Any help would be appreciated.
Cheers,
Stefano
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NiO might be a metal in HF, and thus is not representable with a single slater determinant. Dirty trick: increase the k-mesh, and the energy difference should get smaller.
All the best,
Marc
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The calculation as it stands is fine. It takes about 100 iterations to converge. The potential in Hartree-Fock is non-local and it is wavefunction based method mixing something is not a simple task in such a situation.
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NiO is not metallic in Hartree-Fock. My preliminary calculations show it to be insulator. Most materials with even number of electrons in a unit-cell are insulating in single particle theories. NiO is one such material. However, it is insulating for wrong reasons.
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Hi,
I have some problem converging an HF calculation. This is the input file
tasks
0
5
10
dos
6000 100 1
-1.0 1.0
swidth
0.001
nempty
8
avec
1.00 1.00 0.00
1.00 0.00 1.00
0.00 1.00 1.00
scale
3.9468
sppath
'../../species/'
spinpol
.false.
atoms
2 : nspecies
'Ni.in' : spfname
1 : natoms
0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt
'O.in' : spfname
1 : natoms
0.5 0.5 0.5 0.0 0.0 0.0
ngridk
4 4 4
vkloff
0.625 0.5 0.25
The total energy does not converge but it oscillates between two values
-1527.64676951
-1530.62775035
-1526.95854966
-1531.89151539
-1526.04966227
-1531.36819013
-1527.14213502
-1530.57037827
What should I change in my input file to have convergence? I put an high number of empty states as suggested in the Si-HF input file provided in the examples but it does not work.
Any help would be appreciated.
Cheers,
Stefano
It seems to me that the mixing procedure is not implemented for the HF calculation. Is this right?
Dear Stefano,
NiO might be a metal in HF, and thus is not representable with a single slater determinant. Dirty trick: increase the k-mesh, and the energy difference should get smaller.
All the best,
Marc
The calculation as it stands is fine. It takes about 100 iterations to converge. The potential in Hartree-Fock is non-local and it is wavefunction based method mixing something is not a simple task in such a situation.
NiO is not metallic in Hartree-Fock. My preliminary calculations show it to be insulator. Most materials with even number of electrons in a unit-cell are insulating in single particle theories. NiO is one such material. However, it is insulating for wrong reasons.