Fermi Energy not in interval in SOC

piquini

I am trying to run a SOC calculation on some oxides. I first ran a non SOC calculation, optimizing the structure. It converged normally. After that I created the following input file, to include the spin-orbit coupling contribution:

XXX
SLAB
1
12.69372704  12.68784779  120.044058
32
235    -3.586064252172E-04  1.785780347880E-01  1.434019668017E+00
235     4.993953039180E-01  1.784529984229E-01  1.438839678176E+00
...
ENDGEOM
235 5
STUTSC
0 0 10 2.0 1
 9659.390000   -0.000371
...
99 0
ENDBASIS
TWOCOMPON
SOC
ENDTWO
DFT
SPIN
XXLGRID
PBE0
ENDDFT
SHRINK
24 24
TOLINTEG
8 8 8 8 30
SPINLOCK
0 50
ATOMSPIN
8
15 +1
16 +1
19 +1
20 +1
13 -1
14 -1
17 -1
18 -1
MAXCYCLE
400
FMIXING
60
SMEAR
0.001
ENDSCF

However, I am getting the following message at the output

 CYC   0 ETOT(AU) -1.055244791621E+04 DETOT -1.06E+04 tst  0.00E+00 PX  1.00E+00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE     5489.51 TCPU     5471.81
 ERROR **** ZERO **** FERMI ENERGY NOT IN INTERVAL

Since it is the first time I am using the SOC, I would like to known if I am doing something wrong or if is there a way to circumvent this SCF issue.

Jacques

Dear piquini,

please provide your full input.

piquini

Dear Jacques. I wrote wrong. It is not an oxide, sorry by that. Below follows the
full input file

Jacques

Dear piquini,

The problem is that you tried to use SPINLOCK in a two-component basis. This doesn't make sense because spin is not a good quantum number with TWOCOMPON. Removing SPINLOCK, I had no problems doing the first SCF cycle.

piquini

Dear Jacques.
Thanks a lot.
Now you said, it seems obvious.

Jacques

No problem. Hope it helps.