jarvist/approxeffectivemass

Effective mass from a (VASP?) bandstructure calculation via ApproxFun fitting to the bands, a WIP.

approxeffectivemass's Issues

Interpretation of Results

Hi,
My system has 76 atoms and no of valence electron, NELECT = 216 and the no of band is 148 (KPOINTS = 400). I just want to calculate the effective mass at conduction band maxima (CBM) (gamma point in this case), for that I have modified the EIGENVAL file. I changed the no of electrons = 2, no of bands = 1 and taken just 5 KPOINTS adjacent to the gamma point and the eigenvalue corresponding to the CB at each KPOINT is only there. But the problem is I cannot interprete the result. the output is like this:

Hello world! Imports successful...
unknown: 2 npoints: 5 nbands: 1
[0.847645, 0.847612, 0.847513, 0.847347, 0.847115]

Band...[0.847645, 0.847612, 0.847513, 0.847347, 0.847115]
Extrema look like: {k_x}=[-16.645, -14.5137, -12.3641, -10.1891, -7.97972, -5.71736, -3.33451, 1.33935, 2.40693, 3.24722, 3.92593, 4.69036, 9.34885, 11.6625, 13.8519, 15.9947, 18.1177, 20.2347]
Energy at Extrema: f({k_x})=[0.0722668, 0.209253, 0.0737504, 0.213902, 0.0595428, 0.246182, -0.0197813, 0.849561, 0.847084, 0.847599, 0.847337, 0.848062, -0.0489222, 0.273334, 0.0364161, 0.231943, 0.0614327, 0.21549]
f''({k_x}) at Extrema: =[0.15244, -0.146085, 0.144493, -0.149583, 0.165281, -0.1999, 0.275745, -0.0228425, 0.00519049, -0.00277986, 0.0034623, -0.0123938, 0.337427, -0.266705, 0.225104, -0.197297, 0.177409, -0.162828]
Effective masses: [0.40709, -0.4248, 0.429479, -0.414866, 0.375464, -0.310439, 0.225052, -2.71673, 11.9559, -22.3237, 17.9236, -5.00708, 0.183912, -0.23268, 0.275681, -0.314535, 0.349796, -0.38112]

I have also attached the EIGENVAL and plot.png file. I want to know what is the value of the effective mass at the CBM i.e. at the gamma point on the CB.

EIGENVAL.zip

Thanks,
Dwaipayan Chakraborty

Error while running julia code

Hi,
I am running ApproxEffectiveMass.jl in linux and getting the error
Hello world! Imports successful...
ERROR: LoadError: MethodError: Cannot convert an object of type Array{Float64,1} to an object of type ApproxFun.PeriodicDomain
This may have arisen from a call to the constructor ApproxFun.PeriodicDomain(...),
since type constructors fall back to convert methods.
Stacktrace:
[1] ApproxFun.SumSpace{Tuple{ApproxFun.CosSpace{DD,RR},ApproxFun.SinSpace{DD,RR}},DD,RR} where RR where DD(::Array{Float64,1}) at /home/simil/.julia/v0.6/ApproxFun/src/Spaces/Fourier/Fourier.jl:314
[2] include_from_node1(::String) at ./loading.jl:576
[3] include(::String) at ./sysimg.jl:14
while loading /home/ApproxEffectiveMass-master/ApproxEffectiveMass.jl, in expression starting on line 6

I am using julia Version 0.6.2.
Could you point out the problem?