[Wien] How to plot 2 dimensional FermiSurface
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Mar 20 15:30:20 CET 2009
plotgenc was written to plot the output data from lapw5 and this file is called
case.rho.
Thus you must
cp fort.11 case.rho
plotgenc
case
... other interactive commands to select size, contour lines (you are interested at
a line at 0.0 (choose ilin=3; -10 0,10.)
It will preoduce a postscript file called case.plot (rename it to fort11.ps, so that
it is recognized as ps file).
2002jiaxiaowen schrieb:
> thanks
> i did as you suggested and no problems come up until the final step
> in the final step, when i used the script fsgen_lapw i could not obtain
> the 2D FermiSurface
> (there are 7 fort files so i issued the command line as: *fsgen_lapw 11
> 17 fermisurface*)
> the pgplot and plotgenc are rightly installed.
>
> *flowing is the part of the fort.x1 file*:
> 61 61 1.000000 1.000000
> -0.96188998E+00 -0.96164376E+00 -0.96111000E+00 -0.96030128E+00
> -0.95923001E+00
> -0.95791316E+00 -0.95635003E+00 -0.95451748E+00 -0.95249999E+00
> -0.95035940E+00
> -0.94814003E+00 -0.94589067E+00 -0.94366002E+00 -0.94148755E+00
> -0.93945003E+00
> -0.93759376E+00 -0.93605000E+00 -0.93494064E+00 -0.93434000E+00
> -0.93070626E+00
> -0.93501002E+00 -0.95964748E+00 -0.99680001E+00 -0.10451031E+01
> -0.10975900E+01
> -0.11460949E+01 -0.11928500E+01 -0.12373425E+01 -0.12796400E+01
> -0.13194618E+01
> -0.13573400E+01 -0.13939018E+01 -0.14285800E+01 -0.14609882E+01
> -0.14912100E+01
> -0.15192807E+01 -0.15449600E+01 -0.15679562E+01 -0.15884600E+01
> -0.16074980E+01
> -0.16222700E+01 -0.16304913E+01 -0.16316400E+01 -0.16218331E+01
> -0.16088700E+01
> -0.15965182E+01 -0.15929900E+01 -0.16163982E+01 -0.16408100E+01
> -0.16375093E+01
> -0.16329600E+01 -0.16483186E+01 -0.16707900E+01 -0.16951832E+01
> -0.17198400E+01
> -0.17412701E+01 -0.17597800E+01 -0.17745544E+01 -0.17854700E+01
> -0.17921704E+01
> -0.17945400E+01 -0.96164250E+00 -0.96146214E+00 -0.96099061E+00
> -0.96022767E+00
> -0.95917314E+00 -0.95780659E+00 -0.95618814E+00 -0.95435774E+00
> -0.95235562E+00
> -0.95021760E+00 -0.94799685E+00 -0.94573766E+00 -0.94350249E+00
> -0.94135046E+00
> -0.93933564E+00 -0.93748152E+00 -0.93593937E+00 -0.93484193E+00
> -0.93426871E+00
> -0.93069553E+00 -0.93506628E+00 -0.95973754E+00 -0.99694747E+00
> -0.10454366E+01
> -0.10980537E+01 -0.11464157E+01 -0.11929587E+01 -0.12372948E+01
> -0.12795131E+01
> -0.13194612E+01 -0.13574762E+01 -0.13939732E+01 -0.14285657E+01
> -0.14610285E+01
> -0.14912919E+01 -0.15192307E+01 -0.15447863E+01 -0.15678538E+01
> -0.15884455E+01
> -0.16074646E+01 -0.16221337E+01 -0.16300575E+01 -0.16309937E+01
> -0.16214331E+01
> -0.16087812E+01 -0.15964693E+01 -0.15929101E+01 -0.16162575E+01
> -0.16407200E+01
> -0.16379170E+01 -0.16337687E+01 -0.16487923E+01 -0.16708156E+01
> -0.16951715E+01
> -0.17198625E+01 -0.17411754E+01 -0.17595894E+01 -0.17744163E+01
> -0.17854444E+01
> ....
>
> is the fort.x1 file still wrong?
>
> *the wrong message is like :*
>
> enter filename: (implies fn.plot, .input, .rho)
> scale: 1.000000
>
> FINAL PLOT PARAMETERS
> LOWEST CONTOUR VALUE = -0.1000E+01
> HIGHEST CONTOUR VALUE = -0.4000E+00
> DELTA = 0.1000E+00
> ARRAY BOUNDARIES: MAX: -0.4577E+00 MIN: -0.1620E+01
> PLOT SIZE WILL BE 1.00 BY 1.00 CM
> plot3 100 51 HK 98 51 IK 96
> 51 IK 96 51 IK 95 51 HK
> 95 51 IK
> plot3 93 51 IK 93 51 IK 91
> 51 IK 91 51 HK 90 51 HK
> ......
> plot3 93 1 HK 93 0 IK 0
> 100 HK 0 100 HK 100 100 IK
> 100 0 IK
> plot4 0 0 IK 0 100 IK
> ilin= 1
> atl= 0.0000000E+00
>
> select 1 to rescale
> 2 to change ilin
> 3 to replot
> 4 to label plot
> or 0 to end
> ilin= 1: -1.0, 0.10, 2.
> ilin= 0: -0.5, 0.05, 1.
> ilin= 999: amin, adelta, amax
> ilin= i: specify i contour values
> ilin= -i: i lines with a0*sqrt( 2 )
> ilin= 888: i lines with +-a0*sqrt( 2 )
> relx, rely (scale) = 1.000000 1.000000 1.000000
> ilin= 3
> atl= -2.000000 1.0000000E-06 2.000000
>
> select 1 to rescale
> 2 to change ilin
> 3 to replot
> 4 to label plot
> or 0 to end
> Type <RETURN> for next page:
> FINAL PLOT PARAMETERS
> 2 SPECIFIC CONTOUR VALUES BETWEEN FMIN = -0.2000E+01 AND FMAX =
> 0.1000E-05
> -0.2000E+01 0.1000E-05
> ARRAY BOUNDARIES: MAX: -0.4577E+00 MIN: -0.1620E+01
> PLOT SIZE WILL BE 1.00 BY 1.00 CM
> plot3 0 100 HK 0 100 HK 100
> 100 IK 100 0 IK 0 0 IK
> 0 100 IK
> ilin= 3
> atl= -2.000000 1.0000000E-06 2.000000
>
> select 1 to rescale
> 2 to change ilin
> 3 to replot
> 4 to label plot
> or 0 to end
> forrtl: severe (24): end-of-file during read, unit -4, file stdin
> Image PC Routine Line
> Source
> plotgenc 080A82AF Unknown Unknown Unknown
> plotgenc 080A78CF Unknown Unknown Unknown
> plotgenc 08073B2E Unknown Unknown Unknown
> plotgenc 080522B2 Unknown Unknown Unknown
> plotgenc 08051F4D Unknown Unknown Unknown
> plotgenc 0806094F Unknown Unknown Unknown
> plotgenc 0804AC8C Unknown Unknown Unknown
> plotgenc 08049FA1 Unknown Unknown Unknown
> libc.so.6 401EA685 Unknown Unknown Unknown
> plotgenc 08049ED1 Unknown Unknown Unknown
>
> thanks again!
>
>
>
> ÔÚ2009-03-20£¬"Peter Blaha" <pblaha at theochem.tuwien.ac.at> дµÀ£º
>>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
>>>>>
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------
>>>>> >>>>
>>>>>
>>>>> ------------------------------------------------------------------------
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>
>>>>--
>>>>
>>>> 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/
>>>>--------------------------------------------------------------------------
>>>>
>>>
>>>
>>>
>>> ------------------------------------------------------------------------
>>> ÍøÒ×ÓÊÏ䣬ÖйúµÚÒ»´óµç×ÓÓʼþ·þÎñÉÌ <http://www.yeah.net>
>>>
>>>
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>>>
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>>> Wien mailing list
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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/
>>--------------------------------------------------------------------------
>>
>
>
>
> ------------------------------------------------------------------------
> 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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