[Wien] How to plot 2 dimensional FermiSurface
2002jiaxiaowen
2002jiaxiaowen at 163.com
Fri Mar 20 15:12:32 CET 2009
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!
在2009-03-20，"Peter Blaha" <pblaha at theochem.tuwien.ac.at> 写道：
>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
>>
>> 在2009-03-19，"Peter Blaha" <pblaha at theochem.tuwien.ac.at> 写道：
>>>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/
>>>--------------------------------------------------------------------------
>>>
>>
>>
>>
>> ------------------------------------------------------------------------
>> 网易邮箱，中国第一大电子邮件服务商 <http://www.yeah.net>
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> 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/
>--------------------------------------------------------------------------
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090320/e93044c6/attachment.html
More information about the Wien
mailing list