[Wien] How to plot 2 dimensional FermiSurface
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Mar 20 13:41:48 CET 2009
copy fort.2 to case.klist (don't insert it into case.in1)
2002jiaxiaowen schrieb:
> thanks for your kindness to give me a prompt answer!
> just according the UG, I used the sc_fs_mesh to produce the required k mesh.
> I selected the plane type and division number as 1 and 36 respectively.
> after obtaining the fort.2 files, I inserted it into case.in1 and
> changed the unit number 4 to 5 in case.in1 file.
> then I issued the command x lapw1 and sadly found the lapw1 stopped with
> errors like below:
> forrtl: severe (64): input conversion error, unit 5, file
> /home/wings/lapw/FeTe/FeTe.in1
> Image PC Routine Line
> Source
> lapw1 0860D3A3 Unknown Unknown Unknown
> lapw1 0860C9C3 Unknown Unknown Unknown
> lapw1 085D140A Unknown Unknown Unknown
> lapw1 085A3D4E Unknown Unknown Unknown
> lapw1 085A39E9 Unknown Unknown Unknown
> lapw1 085B91AD Unknown Unknown Unknown
> lapw1 0806CBB2 inilpw_ 487 inilpw.f
> lapw1 0806D0E0 MAIN__ 41 lapw1_tmp_.F
> lapw1 0804824D Unknown Unknown Unknown
> lapw1 086181CA Unknown Unknown Unknown
> lapw1 08048151 Unknown Unknown Unknown
> 0.1u 0.0s 0:00.11 127.2% 0+0k 0+448io 0pf+0w
> error: command /home/wings/wien2k/lapw1 lapw1.def failed
> however, if i inserted the content of case.klist into the case.in1, x
> lapw1 encountered no errors.
> I don't know where things get wrong. Is the format of the fort.2 not
> correct compared with the k-mesh generated by kgen?
> flowing are parts of the contents of case.klist and fort.2:
>
> fort.2
> 1 0 0 0 60 1.00-7.00 1.50 16 11
> 2 0 0 1 60 1.00
> 3 0 0 2 60 1.00
> 4 0 0 3 60 1.00
> 5 0 0 4 60 1.00
> 6 0 0 5 60 1.00
> 7 0 0 6 60 1.00
> 8 0 0 7 60 1.00
> 9 0 0 8 60 1.00
> 10 0 0 9 60 1.00
> 11 0 0 10 60 1.00
> 12 0 0 11 60 1.00
> 13 0 0 12 60 1.00
> ......
> the total lines number is 962
>
> case.klist
> 1 0 0 0 126 1.0 -7.0 1.5
> 2000 k, div: ( 14 14 9)
> 2 0 0 14 126 2.0
> 3 0 0 28 126 2.0
> 4 0 0 42 126 2.0
> 5 0 0 56 126 2.0
> 6 0 9 0 126 4.0
> 7 0 9 14 126 8.0
> 8 0 9 28 126 8.0
> 9 0 9 42 126 8.0
> 10 0 9 56 126 8.0
> 11 0 18 0 126 4.0
> 12 0 18 14 126 8.0
> 13 0 18 28 126 8.0
> 14 0 18 42 126 8.0
> 15 0 18 56 126 8.0
> 16 0 27 0 126 4.0
> 17 0 27 14 126 8.0
> .....
> the total lines number is 181
>
> thanks
> best regards
>
> ÔÚ2009-03-19£¬"Peter Blaha" <pblaha at theochem.tuwien.ac.at> дµÀ£º
>>Read the UG, there is a fsgen utility for 2D-FS
>>
>>2002jiaxiaowen schrieb:
>>> dear wien users
>>> I know using Xcrysden we can plot the 3 dimensional Fermi surface.
>>> However, because we are now carrying ARPES experiments which reflect
>>> more about the 2 dimension character of the electronic structure of
>>> materials, I want to get the 2 dimensional Fermi surface by Wien2k.
>>> I tried to understand the .bxsf file generated by xcrysden but saddly
>>> got considerablly puzzled.
>>> Does any one have the same experience and give me some help?
>>> thanks
>>> best regards
>>>
>>>
>>>
>>> ------------------------------------------------------------------------
>>> ÍøÒ×ÓÊÏ䣬ÖйúµÚÒ»´óµç×ÓÓʼþ·þÎñÉÌ <http://www.yeah.net>
>>>
>>>
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>>
>>--
>>
>> P.Blaha
>>--------------------------------------------------------------------------
>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
>>Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
>>--------------------------------------------------------------------------
>>
>
>
>
> ------------------------------------------------------------------------
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>
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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