[Wien] How to plot 2 dimensional FermiSurface
2002jiaxiaowen
2002jiaxiaowen at 163.com
Wed Mar 25 08:56:21 CET 2009
Thank you very much for your help.
However, the problems seems still there.
After I got the case.klist file, I edited the case.insp file and changed the plotting number to 27-32( for in my case these bands intersect the fermi level) and issued the command x lapw1. Then I got the case.spaghetti_ene file. After that I added 80 80 0.47 0.47 159 159 1 1 to the head of this file and issued the command spagh2rho<case.spaghetti_ene. To my disappointment, no files like fortxx have been generated.
when I changed the 80 80 0.47 0.47 159 159 1 1to20 20 0.47 0.47 39 39 1 1and did the same job, some errors come upas fllows:
.....
7 17 -1.599240
7 18 -1.599390
error reading file. Propably wrong mesh
To my curiousty, however, the fortxx files had been genertaed, but the total number could not meet expection (5 files should be generated , here only 4 files generated)
And now I really got confued by this problem.
May your help guide me to the right way to get a solution for this problerm.
best regards.
在2009-03-20，"Peter Blaha" <pblaha at theochem.tuwien.ac.at> 写道：
>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!
>>
>>
>>
>> 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>
>>>>
>>>>
>>>> ------------------------------------------------------------------------
>>>>
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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/
>>>--------------------------------------------------------------------------
>>>
>>
>>
>>
>> ------------------------------------------------------------------------
>> 网易邮箱，中国第一大电子邮件服务商 <http://www.yeah.net>
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> 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/
>--------------------------------------------------------------------------
>
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