I recently asked a question about getting the LCAO coefficients of a wave function. I was given the following example. I apologize for copying the whole stuff here, since uploading zip files and input files is not allowed in this forum.
Si_real_scf.input:
smi.status = 0
info.savepath = './results/si_real_scf'
info.calculationType = 'self-consistent'
aa = 10.25
atom.element = ones(2,1)
atom.fracxyz = ...
[ 0 0 0
0.2500 0.2500 0.2500]
domain.latvec = aa/2*eye(3);
domain.lowres = 0.3
element(1).species = 'Si'
element(1).path = 'PSPPATH/Si_AtomicData.mat'
functional.list = {'XC_LDA_X','XC_LDA_C_PW'}
kpoint.gridn = [7,7,7]
mixing.tol = [1e-7 1e-7]
Si_LCAO_dos.input:
smi.status = 0
info.savepath = './results/si_lcao_dos'
info.calculationType = 'dos'
kpoint.gridn = [7,7,7]
rho.in = './results/si_real_scf'
LCAO.status = true
option.saveLCAO = true
I was told that if I check the output h5 file, I would get something like this:
h5disp('results/si_lcao_dos.h5')
HDF5 si_lcao_dos.h5
Group '/'
Dataset 'initH5file'
Size: 1
MaxSize: 1
Datatype: H5T_IEEE_F64LE (double)
ChunkSize: []
Filters: none
FillValue: 0.000000
Group '/LCAO'
Dataset 'coeff1'
Size: 26x12
MaxSize: 26x12
Datatype: H5T_IEEE_F64LE (double)
ChunkSize: []
Filters: none
FillValue: 0.000000
Attributes:
'real': 1.000000
[...]
And I could get the coefficient from 'coeff1' attribute.
Here are my questions:
How exactly do I get the coefficient from this coeff1 term? What does 26 correspond to? What about 12?
In this example, say, how do I get the coefficient of the 1 Si atom's p orbital? I thought it has something to do with LCAO.orbInfo.Aorb, but I am not sure about how exactly.
I was told that I could "use a BS calculator to select k-points one-by-one". How do I do this exactly?
Thirdly, this is kind of a stupid question, but how do I know what is the spin degeneracy of my system?
Thanks a lot!
