Elk / Discussion / Elk Users: SOC calculation - Warning(occupy): minimum eigenvalue less than minimum linearisation energy

Dear all,

I am doing a ground-state calculation. There is not any warning exsiting in the task withou SOC. However, it shows a warning like the following when I set the parameter of spinorb to be true:

Warning(occupy): minimum eigenvalue less than minimum linearisation energy : -93.57892318 -4.702000000
for s.c. loop 16

I am not sure if there is something wrong with my imput file, could anyone help me check the two files (without SOC vs with SOC) please. Thanks a lot.

Yilyu

Input file without SOC:
tasks
0
23

rgkmax
9

stype
0

swidth
0.005

broydpm
0.04 0.01

spinpol
.true.

wrtdsk
.false.

nempty
6

autolinengy
.true.

tshift
.false.

sppath
'~/workspace/22-11/elk/species/'

dft+u
1 1 : dftu, inpdftu
1 2 0.110247 0 : is, l, U, J

plot1d
4 200 : nvp1d, npp1d
0 0.5 0 ! M
0 0 0 ! gamma
-0.333 0.667 0 ! K
0 0.5 0 ! M

avec
7.1398599999999979 0.0000000000000000 0.0000000000000000
-3.5699299999999985 6.1833001394643619 0.0000000000000000
0.0000000000000000 0.0000000000000000 24.9999999999999929

scale
1.8897261339212518764104149343425

atoms
4 : nspecies
'Cr.in' : spfname
2 : natoms; atpos, bfcmt below
0.6666666666666643 0.3333333333333357 0.3504258438723521 0.00000000 0.00000000 -0.01000000
0.3333333333333357 0.6666666666666643 0.3510385933689339 0.00000000 0.00000000 -0.01000000
'S.in' : spfname
8 : natoms; atpos, bfcmt below
0.6665099062372091 0.8344087684174630 0.5439703192187858 0.00000000 0.00000000 0.00000000
0.5002354836352214 0.0001998080864069 0.6614724726929351 0.00000000 0.00000000 0.00000000
0.1655912315825371 0.8321011378197537 0.5439703192187858 0.00000000 0.00000000 0.00000000
0.9998001919135930 0.5000356755488145 0.6614724726929351 0.00000000 0.00000000 0.00000000
0.1678988621802465 0.3334900937627907 0.5439703192187858 0.00000000 0.00000000 0.00000000
0.4999643244511786 0.4997645163647788 0.6614724726929351 0.00000000 0.00000000 0.00000000
0.6666666666666643 0.3333333333333357 0.5435219918500241 0.00000000 0.00000000 0.00000000
0.0000000000000000 -0.0000000000000000 0.6613788687820973 0.00000000 0.00000000 0.00000000
'I.in' : spfname
6 : natoms; atpos, bfcmt below
0.6384320980756307 -0.0005911545102615 0.2899228667605864 0.00000000 0.00000000 0.00000000
0.9983313643670476 0.3641880343663135 0.4118002666974224 0.00000000 0.00000000 0.00000000
0.0005911545102614 0.6390232525858991 0.2899228667605864 0.00000000 0.00000000 0.00000000
0.6358119656336936 0.6341433300007343 0.4118002666974224 0.00000000 0.00000000 0.00000000
0.3609767474141005 0.3615679019243691 0.2899228667605864 0.00000000 0.00000000 0.00000000
0.3658566699992658 0.0016686356329523 0.4118002666974224 0.00000000 0.00000000 0.00000000
'Hf.in' : spfname
4 : natoms; atpos, bfcmt below
0.8327993388166479 0.6664234879921775 0.6026039510742387 0.00000000 0.00000000 0.00000000
0.3335765120078226 0.1663758508244705 0.6026039510742387 0.00000000 0.00000000 0.00000000
0.8336241491755295 0.1672006611833519 0.6026039510742387 0.00000000 0.00000000 0.00000000
0.3333333333333357 0.6666666666666643 0.6026661250446353 0.00000000 0.00000000 0.00000000

ngridk
2 2 1

Input file with SOC:
tasks
0
23