[Wien] How to plot 2 dimensional FermiSurface
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Mar 25 13:51:26 CET 2009
Please follow the instructions in the UG (or describe your problem
properly.)
.... x lapw1. Then I got the case.spaghetti_ene file.
---> NO. x lapw1 generates case.vector and then you missed the step x
spaghetti. Only this will generate spaghetti_ene
2002jiaxiaowen schrieb:
> 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 1* /to/ *20 20 *//*0.47
> 0.47 39 39 1 1* /and did the same job/, /some errors come up/ /as 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./
>
> /
>
>
>
> ÔÚ2009-03-20£¬"Peter Blaha" <pblaha at theochem.tuwien.ac.at> дµÀ£º
>>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>
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------
>>>>>
>>>>> _______________________________________________
>>>>> 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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>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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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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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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