[Wien] FSGEN
Shen Li Qiu
qiu at fau.edu
Thu Aug 14 20:17:22 CEST 2003
Dear Dr. Smith,
>What is the meaning of negative vkz?
>I suppose you mean for example -56.88422 (first row)
>You are looking at the wrong column.
I'm talking about colum 3 which is vkz. I try to calculate FS of TiC in the
(001) plane, i.e., in the Gamma-X-XP-K-Gamma plane, why should vkz be
negative?
Regards!
Shen Li Qiu
At 09:41 AM 8/14/2003 +1000, you wrote:
>Hi Shen
>
>A few comments that I hope will get you going further.
>
>(1) Explanation: What you are doing is to run a band structure
>calculation for many points on a k space plane to produce the
>corresponding energy values (eigenvalue). You then have to use your
>graphics software to produce a contour plot (only zero value for the
>Fermi surface). What this means is that you have to be sure that you
>include all of the bands that contain all occurrences of (close to)the
>value zero (which band you have is given by the band index at the
>beginning of the block in the output file; and the energy value is the
>eigenvalue).
>
>(2) vk(1,jk),vk(2,jk),vk(3,jk),xval(jk),eigen(je,jk)
>These are respectively: the 3 co-ordinates of the k vector, the modulus
>of the k vector and the energy eigenvalue
>
>What is the meaning of negative vkz?
>I suppose you mean for example -56.88422 (first row)
>You are looking at the wrong column.
>-56.88422 This is the negative value of eigen(je,jk).
>
>(It is negative with a large modulus, because the band index counting
>starts for the bottom and goes up - for the fermi surface you need to be
>looking for (close to) zeros. That is for much higher band indices).
>
>Hope that this can get you started
>
>Andrew Smith
>
>Shen Li Qiu wrote:
>>
>> Dear All,
>> I still have some questions about FSGEN. Take TiC as an example. I choose
>> the plane Gamma-X-XP-K-Gamma and 40 points in both kx and ky directions.
>>
>> (1) UG says (page 128) "Run spaghetti with input-options such that it
>> prints the bands which intersect EF to case.spaghetti.ene (line 6, see
>> section.8.3). I followed the instruction in sec. 8.3 and 7.5 but it doesn't
>> make any chnage in case.spaghetti.ene. What input-options should be used?
>>
>> (2) According to spag.f and get_k.f the values of each row in
>> case.spaghetti.ene are vk(1,jk),vk(2,jk),vk(3,jk),xval(jk),eigen(je,jk) and
>> vk1=vkx, vk2=vky, vk3=vkz. The data of bandindex 1 in cTiC.spaghetti.ene
>> are attached at the end of this email.
>> What is the meaning of negative vkz? What is the physicsl meaning of xval?
>>
>> (3) Dr. Blaha metioned in his email of 7/29/03 that "You can find it
>> (x-len, y-len) either from one of the vk-components or from the distance
>> from the 'beginning' in the 4th column......First follow from Gamma to the
>> end of the first line (x-direction), then look more at the end, when x is
>> back at the "zeroth" value, but y is at a maximum".
>> From the attached data how to see that "x is back at the 'zeroth' value,
>> but y is at a maximum". The value of xval in colum 4 changes monotonously,
>> how to determine x-len and y-len "from the distance from the 'beginning' in
>> the 4th column"? I'm missing something here, please let me know. I'd like
>> to know how to get x-len and y-len correctly.
>>
>> (4) Please give me some references on FS calculations using WIEN2k.
>>
>> Thanks in advance.
>>
>> Shen Li Qiu
>>
>> bandindex: 1
>> 0.00000 0.00000 0.00000 0.00000 -56.88422
>> 0.06202 0.06202 -0.06202 0.10741 -56.88063
>> 0.12404 0.12404 -0.12404 0.21484 -56.87168
>> 0.18605 0.18605 -0.18605 0.32225 -56.85943
>> 0.24807 0.24807 -0.24807 0.42967 -56.84720
>> 0.31009 0.31009 -0.31009 0.53709 -56.83783
>> 0.37211 0.37211 -0.37211 0.64451 -56.83446
>> 0.12404 0.00000 0.00000 1.71864 -56.87950
>> 0.18605 0.06202 -0.06202 1.82605 -56.87247
>> 0.24807 0.12404 -0.12404 1.93347 -56.86136
>> 0.31009 0.18605 -0.18605 2.04089 -56.84905
>> 0.37211 0.24807 -0.24807 2.14830 -56.83906
>> 0.43412 0.31009 -0.31009 2.25573 -56.83379
>> 0.49614 0.37211 -0.37211 2.36314 -56.83491
>> 0.55816 0.43412 -0.43412 2.47056 -56.84193
>> 0.62017 0.49614 -0.49614 2.57798 -56.85324
>> 0.68220 0.55816 -0.55816 2.68540 -56.86538
>> 0.74421 0.62017 -0.62017 2.79281 -56.87543
>> 0.24807 0.00000 0.00000 3.86694 -56.86768
>> 0.31009 0.06202 -0.06202 3.97436 -56.85854
>> 0.37211 0.12404 -0.12404 4.08178 -56.84759
>> 0.43412 0.18605 -0.18605 4.18920 -56.83750
>> 0.49614 0.24807 -0.24807 4.29661 -56.83111
>> 0.55816 0.31009 -0.31009 4.40403 -56.83044
>> 0.62017 0.37211 -0.37211 4.51145 -56.83518
>> 0.68220 0.43412 -0.43412 4.61887 -56.84439
>> 0.74421 0.49614 -0.49614 4.72629 -56.85548
>> 0.37211 0.00000 0.00000 5.80042 -56.85189
>> 0.43412 0.06202 -0.06202 5.90783 -56.84267
>> 0.49614 0.12404 -0.12404 6.01526 -56.83382
>> 0.55816 0.18605 -0.18605 6.12267 -56.82755
>> 0.62017 0.24807 -0.24807 6.23009 -56.82570
>> 0.68220 0.31009 -0.31009 6.33751 -56.82846
>> 0.74421 0.37211 -0.37211 6.44493 -56.83547
>> 0.49614 0.00000 0.00000 7.51906 -56.83603
>> 0.55816 0.06202 -0.06202 7.62647 -56.82911
>> 0.62017 0.12404 -0.12404 7.73389 -56.82390
>> 0.68220 0.18605 -0.18605 7.84131 -56.82206
>> 0.74421 0.24807 -0.24807 7.94872 -56.82357
>> 0.62017 0.00000 0.00000 9.02286 -56.82451
>> 0.68220 0.06202 -0.06202 9.13028 -56.82124
>> 0.74421 0.12404 -0.12404 9.23770 -56.82037
>> 0.74421 0.00000 0.00000 9.41311 -56.82015
>> 0.24807 0.12404 0.00000 10.48725 -56.86448
>> 0.31009 0.18605 -0.06202 10.59466 -56.85338
>> 0.37211 0.24807 -0.12404 10.70208 -56.84220
>> 0.43412 0.31009 -0.18605 10.80950 -56.83394
>> 0.49614 0.37211 -0.24807 10.91692 -56.83098
>> 0.37211 0.12404 0.00000 11.99105 -56.84945
>> 0.43412 0.18605 -0.06202 12.09846 -56.83947
>> 0.49614 0.24807 -0.12404 12.20588 -56.83132
>> 0.55816 0.31009 -0.18605 12.31330 -56.82734
>> 0.62017 0.37211 -0.24807 12.42071 -56.82848
>> 0.68220 0.43412 -0.31009 12.52814 -56.83418
>> 0.74421 0.49614 -0.37211 12.63555 -56.84340
>> 0.49614 0.12404 0.00000 13.70969 -56.83488
>> 0.55816 0.18605 -0.06202 13.81710 -56.82778
>> 0.62017 0.24807 -0.12404 13.92452 -56.82373
>> 0.68220 0.31009 -0.18605 14.03194 -56.82359
>> 0.74421 0.37211 -0.24807 14.13935 -56.82747
>> 0.62017 0.12404 0.00000 15.21349 -56.82414
>> 0.68220 0.18605 -0.06202 15.32090 -56.82115
>> 0.74421 0.24807 -0.12404 15.42832 -56.82093
>> 0.74421 0.12404 0.00000 15.60373 -56.82017
>> 0.49614 0.24807 0.00000 15.88108 -56.83144
>> 0.55816 0.31009 -0.06202 15.98850 -56.82565
>> 0.62017 0.37211 -0.12404 16.09591 -56.82351
>> 0.62017 0.24807 0.00000 16.27133 -56.82304
>> 0.68220 0.31009 -0.06202 16.37875 -56.82074
>> 0.74421 0.37211 -0.12404 16.48617 -56.82177
>> 0.74421 0.24807 0.00000 16.66158 -56.81994
>> 0.74421 0.37211 0.00000 16.78562 -56.81961
>>
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>
>--
>
>--------------------------------------
>andrew.e.smith at spme.monash.edu.au
>
>Dr. Andrew E. Smith
>School of Physics & Materials Engineering
>P.O. Box 27
>Monash University
>Victoria 3800
>Australia
>
>Direct + 61 3 9905 3699
>Fax + 61 3 9905 3637
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