Hello,
I have two questions:
1)
I'm trying to calculate the Magnetic Anisotropy Energy (MAE) by total energy difference in
Mn-SnS2 DMS. I used SOC and I chosed conv_thr of 1E-6, but it is not converging (lowest estimated scf accuracy was 0.000006 Ry).
&system
ibrav = 0,
nat = 75,
ntyp = 3,
ecutwfc=50
ecutrho=500
occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01
noncolin = .true.
lspinorb = .true.
starting_magnetization(3) = 0.5
angle1(3) = 0.0
angle2(3) = 0.0
/
&electrons
conv_thr=1e-6
mixing_beta = 0.2
ATOMIC_SPECIES
Sn 118.71000 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
S 32.06600 S.pbe-n-kjpaw_psl.1.0.0.UPF
Mn 54.93804 Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
My question is whether it is okay to lower the conv_thr to 1E-5 or the accuracy of the MAE will not be good ?
2) After making a collinear calculation, does it make sence to make a non-collinear calculation without SOC in both in-plane and out-of-plane direction and compare the total energy to have some idea about the anisotropy ? and then I can add SOC and compare again, or SOC is a must and non-collinear without SOC has no meaning ?
Thank you
Houcine BOUZID (후세인 부지드), PhD Candidate
IBS, Sungkyunkwan University,
2066, Seobu-ro, Jangan-gu, Suwon-si, Gyeonggi-do, Korea.
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