Fermi Energy not in interval in SOC
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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 ENDSCFHowever, 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 INTERVALSince 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.
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Dear piquini,
please provide your full input.
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Dear Jacques. I wrote wrong. It is not an oxide, sorry by that. Below follows the
full input file -
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.
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Dear Jacques.
Thanks a lot.
Now you said, it seems obvious. -
No problem. Hope it helps.
