[Wien] The number of bands is less than what I want

[Gavin Abo]

An additional comment:


You might consider upgrading from 13.1 to the latest WIEN2k version 
(17.1) because of the dynamical Emax in case.in1(c) [1].


[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14937.html

[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03255.html

[3] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03257.html


On 7/15/2017 7:26 AM, Xavier Rocquefelte wrote:
>
> Dear Bingrui Peng
>
> What are the eigenvalues and how many bands do you have in the valence 
> states.
>
> When you did "x lapw1 -band" what was the energy range of your 
> calculation.
>
> Look at the case.output1 file, it contains the eigenvalues for each 
> k-points. You will then see the number of bands and energy range.
>
> Cheers
>
> Xavier
>
>
> Le 15/07/2017 à 12:57, Peng Bingrui a écrit :
>> Dear wien2k community
>>
>> I'm running WIEN2K of 13 version on Linux system.
>>
>> My case.insp is like this:
>> -------------------------------------------------------------------------------------------------------------------------------
>> ### Figure configuration
>>  5.0   3.0                             # paper offset of plot
>> 10.0  15.0                           # xsize,ysize [cm]
>>  1.0   4                                # major ticks, minor ticks
>>  1.0   1                                # character height, font switch
>>  1.1   2    4                          # line width, line switch, 
>> color switch
>> ### Data configuration
>> -14.0  28.0  2                      # energy range, energy switch 
>> (1:Ry, 2:eV)
>> 1      0.6847884066            # Fermi switch,  Fermi-level (in Ry units)
>> 1      99                               # number of bands for heavier 
>> plotting   1,1
>> 0      1    1.0                        # jatom, jtype, size  of 
>> heavier plotting
>> -------------------------------------------------------------------------------------------------------------------------------
>>
>> I want to get 99 bands plotted, but there are only 80 bands shown 
>> when I open case.bands.agr. And note that although I set the energy 
>> range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which 
>> is much lower than 28.0 eV. What should I do to get more bands ?
>>
>> Thank you very much for your attention.
>>
>> Sincerely yours,
>> Bingrui Peng
>> from the Department of Physics, Nanjing University,
>> China
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