My DFT+U scf calculation can not get converged, can anyone please help me to...
Brought to you by:
jkdewhurst,
sangeetasharma
As described in the title, I was not able to get my DFT+U calculation to converge.
When I remove the DFT+U part, it can converge with elk-default settings.
When I do AFM calculations, it also converges with default settings.
Following is my elk.in for nonmagnetic settings. Can anyone have a look and help me with the settings?
tasks
0
10
22
xctype
3
mixtype
3
! DFT+U block
dft+u
1 4 : dftu, inpdftu
1 2 3.0 : is, l, lambda
! conduction local-orbitals required
lorbcnd
.true.
ngridk
4 4 4
nempty
4
msmooth
2
lmaxi
2
maxscl
200
sppath
'./'
nwrite
10
avec
4.901665000 8.489932822 0.000000000
9.803330000 0.000000000 0.000000000
0.000000000 0.000000000 26.80387500
atoms
3 : nspecies
'Co.in' : spfname
8 : natoms; atposl, bfcmt below
0.66666667 0.66666666 0.01380000 0.00000000 0.00000000 0.00000000
0.33333333 0.33333334 0.98620000 0.00000000 0.00000000 0.00000000
0.33333333 0.33333334 0.48620000 0.00000000 0.00000000 0.00000000
0.66666667 0.66666666 0.51380000 0.00000000 0.00000000 0.00000000
0.66666667 0.66666666 0.30710000 0.00000000 0.00000000 0.00000000
0.33333333 0.33333334 0.69290000 0.00000000 0.00000000 0.00000000
0.33333333 0.33333334 0.19290000 0.00000000 0.00000000 0.00000000
0.66666667 0.66666666 0.80710000 0.00000000 0.00000000 0.00000000
'Nb.in' : spfname
4 : natoms; atposl, bfcmt below
0.00000000 0.00000000 0.35780000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.64220000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.14220000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.85780000 0.00000000 0.00000000 0.00000000
'O.in' : spfname
18 : natoms; atposl, bfcmt below
0.00000000 0.29700000 0.25000000 0.00000000 0.00000000 0.00000000
0.00000000 0.70300000 0.75000000 0.00000000 0.00000000 0.00000000
0.29700000 0.70300000 0.25000000 0.00000000 0.00000000 0.00000000
0.70300000 0.29700000 0.75000000 0.00000000 0.00000000 0.00000000
0.70300000 0.00000000 0.25000000 0.00000000 0.00000000 0.00000000
0.29700000 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000
0.30900000 0.03300000 0.08380000 0.00000000 0.00000000 0.00000000
0.69100000 0.96700000 0.91620000 0.00000000 0.00000000 0.00000000
0.03300000 0.65800000 0.08380000 0.00000000 0.00000000 0.00000000
0.96700000 0.34200000 0.91620000 0.00000000 0.00000000 0.00000000
0.65800000 0.30900000 0.08380000 0.00000000 0.00000000 0.00000000
0.34200000 0.69100000 0.91620000 0.00000000 0.00000000 0.00000000
0.34200000 0.96700000 0.41620000 0.00000000 0.00000000 0.00000000
0.65800000 0.03300000 0.58380000 0.00000000 0.00000000 0.00000000
0.69100000 0.34200000 0.41620000 0.00000000 0.00000000 0.00000000
0.30900000 0.65800000 0.58380000 0.00000000 0.00000000 0.00000000
0.96700000 0.69100000 0.41620000 0.00000000 0.00000000 0.00000000
0.03300000 0.30900000 0.58380000 0.00000000 0.00000000 0.00000000
Best,
Zhiwei
no one have any idea......please help!
May I ask how your AFM setting looks like ?
best
Michael
May I ask how your AFM setting looks like ?
best
Michael
Dear Michael,
Thank you for your interest and my AFM setting :
This calculation converges after 34 loops on my server
tasks
0
xctype
3
mixtype
3
!broydpm
!0.3 0.1
! DFT+U block
dft+u
1 4 : dftu, inpdftu
1 2 3.0 : is, l, lambda
spinpol
.true.
! external field for breaking spin symmetry
bfieldc
0.0 0.0 0.0
reducebf
0.8
! conduction local-orbitals required
lorbcnd
.true.
ngridk
4 4 4
nempty
8
msmooth
2
lmaxi
2
maxscl
500
sppath
'./'
avec
4.894400000 8.477349473 0.000000000
9.788800000 0.000000000 0.000000000
0.000000000 0.000000000 26.76420000
atoms
3 : nspecies
'Co.in' : spfname
8 : natoms; atposl, bfcmt below
0.66666667 0.66666666 0.01800000 0.010000000 0.00000000 0.00000000
0.33333333 0.33333334 0.98200000 -0.010000000 0.00000000 0.00000000
0.33333333 0.33333334 0.48200000 -0.010000000 0.00000000 0.00000000
0.66666667 0.66666666 0.51800000 0.010000000 0.00000000 0.00000000
0.66666667 0.66666666 0.30680000 0.010000000 0.00000000 0.00000000
0.33333333 0.33333334 0.69320000 -0.010000000 0.00000000 0.00000000
0.33333333 0.33333334 0.19320000 -0.010000000 0.00000000 0.00000000
0.66666667 0.66666666 0.80680000 0.010000000 0.00000000 0.00000000
'Nb.in' : spfname
4 : natoms; atposl, bfcmt below
0.00000000 0.00000000 0.35720000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.64280000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.14280000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.85720000 0.00000000 0.00000000 0.00000000
'O.in' : spfname
18 : natoms; atposl, bfcmt below
0.00000000 0.29600000 0.25000000 0.00000000 0.00000000 0.00000000
0.00000000 0.70400000 0.75000000 0.00000000 0.00000000 0.00000000
0.29600000 0.70400000 0.25000000 0.00000000 0.00000000 0.00000000
0.70400000 0.29600000 0.75000000 0.00000000 0.00000000 0.00000000
0.70400000 0.00000000 0.25000000 0.00000000 0.00000000 0.00000000
0.29600000 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000
0.30300000 0.04300000 0.08420000 0.00000000 0.00000000 0.00000000
0.69700000 0.95700000 0.91580000 0.00000000 0.00000000 0.00000000
0.04300000 0.65400000 0.08420000 0.00000000 0.00000000 0.00000000
0.95700000 0.34600000 0.91580000 0.00000000 0.00000000 0.00000000
0.65400000 0.30300000 0.08420000 0.00000000 0.00000000 0.00000000
0.34600000 0.69700000 0.91580000 0.00000000 0.00000000 0.00000000
0.34600000 0.95700000 0.41580000 0.00000000 0.00000000 0.00000000
0.65400000 0.04300000 0.58420000 0.00000000 0.00000000 0.00000000
0.69700000 0.34600000 0.41580000 0.00000000 0.00000000 0.00000000
0.30300000 0.65400000 0.58420000 0.00000000 0.00000000 0.00000000
0.95700000 0.69700000 0.41580000 0.00000000 0.00000000 0.00000000
0.04300000 0.30300000 0.58420000 0.00000000 0.00000000 0.00000000
Is there anyone can help me to work this problem out.
After many try out, I really can not get this non-magnetic + DFT+U calculation converged.
Please help!
Best,
Zhiwei
Dear Zhiwei,
I also did also some calculations for a non-magnetic material, including dft+u. I didn't had problems with the convergence, but rather that the DOS had some unexpected features compared to the results of other code (e.g. VASP), when I used spin unpolarized settings.
Thats why, I did some test calculations for some (non-magnetic!) fcc Noble-metals (Cu, Ag, Rh, Pd, Au) and tested the influence of some Hubbard-U value in both double-counting schemes (AMF/FLL). As it turns out I get this weird results in the case of spinpol=.false. in addition with dft+u in comparison to the "correct" results (compared to other codes) of the DOS in the case of spinpol=.true. and dft+u.
I suspect that this could be due to a bug, although I didn't found any obvious bug in the subroutine.
Maybe this issue leads in your case to convergence problems.
I would suggest to use spin polarization in combiantion with dft+u and to converge to a non-magnetic solution (maybe also consider using a fixed spin moment calculation with zero magnetization).
Best regards,
Mike
Thanks Mike, I will take your advice and do the spin polarized calculation.
cheers,
Zhiwei