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Hello,

Could you please explain what exactly phase factors in PROCAR (LORBIT=2 or 12~14) mean with SOC calculation? (LSORBIT = .TRUE.)

Without SOC, I understood the meaning of phase factors in PROCAR, as explained in VASP wiki.

However, with SOC, the results are very confusing.
As shown in the below PROCAR,
At k=kx and k=-kx, <\phi|Y_lm><Y_lm|\phi> are same, but magnitude of phase factors of <\phi|Y_lm> strongly depends on k-point.
In the last line, values of charge also depend on k-point
(Without SOC, values of charge in the last line are same at k=kx and k=-kx)

How can we understand the phase factors of s, py, pz, px in SOC calculations?
How does VASP project spinor wavefunctions into the spherical harmonics?

or,

With SOC, Does VASP give phase factors in the representation of total angular momentum J ?
If yes, what do the values in PROCAR mean?

Thanks

----

k-point 2 : 0.03333333 0.00000000 0.00000000 weight = 0.00111111


band 11 # energy -1.73898014 # occ. 0.00000000

ion s py pz px dxy dyz dz2 dxz x2-y2 tot
1 0.102 0.026 0.139 0.020 0.002 0.001 0.018 0.001 0.004 0.313
2 0.115 0.014 0.045 0.031 0.000 0.000 0.000 0.000 0.000 0.205
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
tot 0.217 0.040 0.184 0.051 0.002 0.001 0.018 0.001 0.004 0.519
1 -0.088 -0.006 -0.120 -0.003 0.002 0.000 -0.016 0.000 0.003 -0.228
2 -0.100 0.011 -0.039 0.017 0.000 0.000 0.000 0.000 0.000 -0.110
3 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
tot -0.188 0.005 -0.159 0.014 0.002 0.000 -0.016 0.000 0.003 -0.338
1 -0.051 -0.023 -0.069 0.018 -0.000 -0.001 -0.009 0.001 0.003 -0.132
2 -0.057 -0.009 -0.022 0.025 0.000 0.000 0.000 0.000 0.000 -0.064
3 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
tot -0.109 -0.032 -0.092 0.043 -0.000 -0.001 -0.009 0.001 0.003 -0.195
1 0.000 0.002 0.000 -0.002 -0.000 0.000 0.000 -0.000 0.000 0.000
2 0.000 -0.003 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.000 -0.001 0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 0.000
ion s py pz px dxy dyz dz2 dxz dx2-y2
1 0.091 0.051 0.057 -0.125 0.119 0.067 0.055 -0.103 -0.016 0.055 0.016 -0.030 0.043 0.024 0.018 -0.034 0.021 -0.085 0.078
2 -0.109 -0.060 -0.051 0.150 0.068 0.037 -0.059 0.211 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.095
3 0.007 0.003 -0.004 0.011 0.005 0.003 -0.005 0.017 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
charge 0.026 0.044 0.025 0.062 0.003 0.001 0.002 0.002 0.008 0.173

----

k-point 3 : -0.03333333-0.00000000 0.00000000 weight = 0.00111111


band 11 # energy -1.73898050 # occ. 0.00000000

ion s py pz px dxy dyz dz2 dxz x2-y2 tot
1 0.102 0.026 0.139 0.020 0.002 0.001 0.018 0.001 0.004 0.313
2 0.115 0.014 0.045 0.031 0.000 0.000 0.000 0.000 0.000 0.205
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
tot 0.217 0.040 0.184 0.051 0.002 0.001 0.018 0.001 0.004 0.519
1 0.088 0.006 0.120 0.003 -0.002 -0.000 0.016 -0.000 -0.003 0.228
2 0.100 -0.011 0.039 -0.017 0.000 0.000 0.000 0.000 0.000 0.110
3 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.188 -0.005 0.159 -0.014 -0.002 -0.000 0.016 -0.000 -0.003 0.338
1 0.051 0.023 0.069 -0.018 0.000 0.001 0.009 -0.001 -0.003 0.132
2 0.057 0.009 0.022 -0.025 0.000 0.000 0.000 0.000 0.000 0.064
3 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.109 0.032 0.092 -0.043 0.000 0.001 0.009 -0.001 -0.003 0.195
1 0.000 -0.002 0.000 0.002 0.000 -0.000 -0.000 0.000 -0.000 0.000
2 0.000 0.003 0.000 -0.003 0.000 0.000 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000
ion s py pz px dxy dyz dz2 dxz dx2-y2
1 0.296 0.251 -0.133 0.112 0.389 0.327 0.112 -0.103 0.001 -0.007 -0.017 0.019 0.141 0.119 0.020 -0.023 0.027 -0.023 0.500
2 -0.351 -0.301 0.030 -0.051 0.219 0.188 -0.083 0.080 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.314
3 0.021 0.021 0.001 -0.002 0.016 0.014 -0.006 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
charge 0.366 0.034 0.342 0.037 0.000 0.001 0.034 0.001 0.001 0.815

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP