Open alpinnovianus opened 8 months ago
Dear alpin
Sorry for my delay.
As you wrote, $\mu\textrm{C}$ and $\mu\textrm{s}$ are computed with calculation "lambda_mu_k"
.
https://mitsuaki1987.github.io/sctk/en/_build/html/program.html#namelist-scdft
If we specify spin_fluc = .false.
, mu in the above output means $\mu\textrm{C}$, while it becomes $\mu\textrm{C}+\mu_\textrm{s}$ by specifying spin_fluc = .true.
.
Dear @mitsuaki1987 ,
If we specify spin_fluc = .false., mu in the above output means mu_c, while it becomes mu_c + mu_s by specifying spin_fluc = .true..
My calculation results for Pb mostly agree with the Tc and mu_s values in your paper, However, the mu_c value differs by approximately the value of mu_s if I follow your definition above. Because this is strange, I want to ask. Is it possible that there could be a mistake in the paper's published value for mu_c ?
For example, my lambda_mu_k output for calculations without SF, without SOI:
##### Average matrix in grid #####
nindmax : 12
Total RAM for Vc per process : 0.84E+00 GB
Total RAM for gg per process : 0.60E-01 GB
Total RAM for Vc (temporary) per process : 0.19E-02 GB
Total RAM for gg (temporary) per process : 0.14E-03 GB
DOS(E_F)[/Ry/cell/spin] : 0.35801E+01
Number of total points for gap equation : 432
##### Integrate gapeq #####
mu : 0.18197E+00 ------> this should be mu_c in your definition quoted above
while this is the output for calculations "with SF, without SOI":
##### Average matrix in grid #####
nindmax : 12
Total RAM for Vc per process : 0.17E+01 GB
Total RAM for gg per process : 0.12E+00 GB
Total RAM for Vc (temporary) per process : 0.39E-02 GB
Total RAM for gg (temporary) per process : 0.28E-03 GB
DOS(E_F)[/Ry/cell/spin] : 0.35801E+01
Number of total points for gap equation : 432
##### Integrate gapeq #####
mu : 0.22741E+00 ------> this should be mu_c + mu_s in your definition quoted above
For completeness, these are my lambda_mu_k output for calculations without SF, with SOI:
##### Average matrix in grid #####
nindmax : 12
Total RAM for Vc per process : 0.33E+01 GB
Total RAM for gg per process : 0.24E+00 GB
Total RAM for Vc (temporary) per process : 0.77E-02 GB
Total RAM for gg (temporary) per process : 0.55E-03 GB
DOS(E_F)[/Ry/cell/spin] : 0.76651E+01
Number of total points for gap equation : 864
##### Integrate gapeq #####
mu : 0.19664E+00 ------> this should be mu_c in your definition quoted above
and for calculations with SF, with SOI:
##### Average matrix in grid #####
nindmax : 12
Total RAM for Vc per process : 0.67E+01 GB
Total RAM for gg per process : 0.48E+00 GB
Total RAM for Vc (temporary) per process : 0.15E-01 GB
Total RAM for gg (temporary) per process : 0.11E-02 GB
DOS(E_F)[/Ry/cell/spin] : 0.76651E+01
Number of total points for gap equation : 864
##### Integrate gapeq #####
mu : 0.24368E+00 ------> this should be mu_c + mu_s in your definition quoted above
Again, if I use this definition,
If we specify spin_fluc = .false., mu in the above output means mu_c, while it becomes mu_c + mu_s by specifying spin_fluc = .true..
My input file for calculation: lambda_mu_k without SF and without SOI are pasted below. It is also the input for calculation = 'kel' and calculation='scdft_tc'.
&CONTROL
calculation = "lambda_mu_k"
/
&KEL
nci = 5
laddxc = 0
lsf = 0
ecutfock = 140.0
nq1 = 6
nq2 = 6
nq3 = 6
/
&SCDFT
temp = -1.0
fbee = 1
lbee = 28
xic = -1.0
nmf = 10
nx = 100
ne = 50
emin = 1.0e-7
emax = 0.7
electron_maxstep = 100
conv_thr = 1.0e-15
spin_fluc =.false.
/
Broadening 0.0000 lambda 1.0016 dos(Ef) 3.5801 omega_ln [K] 67.0740
Assuming the dos(EF) is in units of Ry /spin, then the corresponding value in eV/spin is 3.5801/13.6 = 0.263. Meanwhile, the value in Figure 2 is twice this number, which is 0.527.
Thus, am I right that the values in Figure 2 (e.g., 0.527 for Pb) are meant for the total dos(Ef) for both spins? Is this assumption correct?
Thank you for your guidance.
Hi!
I am trying to reproduce some of the results published in PHYSICAL REVIEW B 101, 134511 (2020) with SCTK, using the k/q-points mesh, number of bands, and cutoff energies mentioned in the paper.
In Figure 2 of this paper, there are a few quantities listed, such as Tc, lambda, mu_s and mu_c.
I want to ask where to read the mu_s and mu_c values from SCTK output?
I understand that the output of calculation "lambda_mu_k" using sctk.x has a mu value at the end, for example:
Integrate gapeq
but how to extract the individual mu_s and mu_c values?