I am new to LAPW calculations and learning the jargon from S. Cottenier's tutorial and D. Singh's book. I would like to use LAPW+LO basis instead of the default APW+lo. I have attached my version of Fe at the end. However, it seems that for LAPW (and APW) basis, I cannot specify energy parameters for different l values. I can only set apwe0, which will set the energy parameter for all l values. It seems I can set the l dependent energy only for local orbitals.
In the file EIGVAL.OUT, the energies are enumerated according to some state (the column names are: state, evalsv, occsv...). However, the character of those states does not seem to be specified anywhere. Is it possible to know the orbital character and the atom contribution for each energy in the list.
Thanks,
Alaska
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You can in fact set the energies for different LAPW l-values. Just set the number of exceptions "nlx" and add in the l values and energies below. For example with Fe.in :
.
.
.
1 : apword
0.1500 0 F : apwe0, apwdm, apwve
1 : nlx (the number of exceptions)
2 2 : lx, lox
0.2000 0 F
0.2000 1 F
6 : nlorb
0 2 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
.
.
.
Cheers, Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi all,
I am new to LAPW calculations and learning the jargon from S. Cottenier's tutorial and D. Singh's book. I would like to use LAPW+LO basis instead of the default APW+lo. I have attached my version of Fe at the end. However, it seems that for LAPW (and APW) basis, I cannot specify energy parameters for different l values. I can only set apwe0, which will set the energy parameter for all l values. It seems I can set the l dependent energy only for local orbitals.
In the file EIGVAL.OUT, the energies are enumerated according to some state (the column names are: state, evalsv, occsv...). However, the character of those states does not seem to be specified anywhere. Is it possible to know the orbital character and the atom contribution for each energy in the list.
Thanks,
Alaska
The Fe.in file mentioned in previous message:
'Fe' : spsymb
'iron' : spname
-26.0000 : spzn
101799.2074 : spmass
0.392232E-06 2.0000 47.1462 500 : sprmin, rmt, sprmax, nrmt
10 : spnst
1 0 1 2.00000 T : spn, spl, spk, spocc, spcore
2 0 1 2.00000 T
2 1 1 2.00000 T
2 1 2 4.00000 T
3 0 1 2.00000 F
3 1 1 2.00000 F
3 1 2 4.00000 F
3 2 2 4.00000 F
3 2 3 2.00000 F
4 0 1 2.00000 F
2 : apword
0.1500 0 F : apwe0, apwdm, apwve
0.1500 1 F : apwe0, apwdm, apwve
0 : nlx
5 : nlorb
0 2 : lorbl, lorbord
-2.800 0 F : lorbe0, lorbdm, lorbve
-2.800 1 F
0 3 : lorbl, lorbord
-2.800 0 F : lorbe0, lorbdm, lorbve
-2.800 1 F
0.400 0 F
1 2 : lorbl, lorbord
-1.550 0 F : lorbe0, lorbdm, lorbve
-1.550 1 F
1 3 : lorbl, lorbord
-1.550 0 F : lorbe0, lorbdm, lorbve
-1.550 1 F
0.400 0 F
2 2 : lorbl, lorbord
0.400 0 F : lorbe0, lorbdm, lorbve
0.400 1 F
Hi Alaska,
You can in fact set the energies for different LAPW l-values. Just set the number of exceptions "nlx" and add in the l values and energies below. For example with Fe.in :
.
.
.
1 : apword
0.1500 0 F : apwe0, apwdm, apwve
1 : nlx (the number of exceptions)
2 2 : lx, lox
0.2000 0 F
0.2000 1 F
6 : nlorb
0 2 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
.
.
.
Cheers, Kay.