[xcrysden] Re: XCrySDen digest, Vol 1 #145 - 1 msg

Munetaka (TAGUCHI) xcrysden@democritos.it
Mon, 2 Apr 2007 13:10:37 +0900


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Dear  Tone

Thank you very much for your kind reply.

I include the klist  and struct files. 


Best Regards
Munetaka
-----------------------------------------
Munetaka TAGUCHI
Quantum Materials Research Group
Quantum Electronic Materials Research Team
Harima Institute/SPring-8
RIKEN

1-1-1 Kouto, Sayo-cho,
Sayo-gun, Hyogo, 679-5148
Japan
-----------------------------------------


----- Original Message ----- 
From: <xcrysden-request@democritos.it>
To: <xcrysden@democritos.it>
Sent: Saturday, March 31, 2007 2:50 PM
Subject: XCrySDen digest, Vol 1 #145 - 1 msg


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> Today's Topics:
> 
>   1. Re: Fermi surface plot (Tone Kokalj)
> 
> --__--__--
> 
> Message: 1
> Subject: Re: [xcrysden] Fermi surface plot
> From: Tone Kokalj <tone.kokalj@ijs.si>
> To: xcrysden@democritos.it
> Organization: J. Stefan Institute
> Date: Fri, 30 Mar 2007 18:22:02 +0200
> Reply-To: xcrysden@democritos.it
> 
> On Wed, 2007-03-28 at 09:42 +0900, Munetaka (TAGUCHI) wrote:
>> Dear XCrysDen Users:
>>  
>>  
>> I am new user of XCrysDen.
>> I am trying to plot a Fermi surface for Transition metal oxides (spin
>> polarized case) 
>> by using Visualization of Fermi surface for WIEN2k. 
>>  
>> To start this option, I choose WIEN2k case directory and 
>> I am having this error.
>>  
>> argument to math function didn't have numeric value
>> argument to math function didn't have numeric value
>>     while executing
>> "if { $wn(fs_nkp) != int($wn(fs_nkp)) } {
>>      set wn(fs_nkp) 2000
>>  }"
> 
> Apparently, xcrysden cannot figure out what is the number of k-points.
> Can you send me your case.klist file (possibly also struct file). I'll
> try to check what is going on.
> 
> Regards, Tone
> 
> 
> 
> --__--__--
> 
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> End of XCrySDen Digest
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Title                                                                    =
      =0A=
P   LATTICE,NONEQUIV.ATOMS: 112_P-1                                      =
      =0A=
MODE OF CALC=3DRELA unit=3Dang                                           =
          =0A=
 10.631603 13.023998 13.609813 63.710000 70.320000 74.760000             =
      =0A=
ATOM  -1: X=3D0.16970000 Y=3D0.11242000 Z=3D0.75510000=0A=
          MULT=3D 2          ISPLIT=3D 8=0A=
      -1: X=3D0.83030000 Y=3D0.88758000 Z=3D0.24490000=0A=
TiTi1      NPT=3D  781  R0=3D0.00010000 RMT=3D    1.7800   Z: 22.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
                     0.0000000 1.0000000 0.0000000=0A=
                     0.0000000 0.0000000 1.0000000=0A=
ATOM  -2: X=3D0.20563000 Y=3D0.09132000 Z=3D0.25482000=0A=
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TiTi2      NPT=3D  781  R0=3D0.00010000 RMT=3D    1.7800   Z: 22.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
                     0.0000000 1.0000000 0.0000000=0A=
                     0.0000000 0.0000000 1.0000000=0A=
ATOM  -3: X=3D0.26354000 Y=3D0.63654000 Z=3D0.09498000=0A=
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      -3: X=3D0.73646000 Y=3D0.36346000 Z=3D0.90502000=0A=
TiTi3      NPT=3D  781  R0=3D0.00010000 RMT=3D    1.7800   Z: 22.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
                     0.0000000 1.0000000 0.0000000=0A=
                     0.0000000 0.0000000 1.0000000=0A=
ATOM  -4: X=3D0.71318000 Y=3D0.36870000 Z=3D0.39425000=0A=
          MULT=3D 2          ISPLIT=3D 8=0A=
      -4: X=3D0.28682000 Y=3D0.63130000 Z=3D0.60575000=0A=
TiTi4      NPT=3D  781  R0=3D0.00010000 RMT=3D    1.7800   Z: 22.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
                     0.0000000 1.0000000 0.0000000=0A=
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ATOM  -5: X=3D0.02823000 Y=3D0.16258000 Z=3D0.03199000=0A=
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O O1       NPT=3D  781  R0=3D0.00010000 RMT=3D    1.5800   Z:  8.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
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                     0.0000000 0.0000000 1.0000000=0A=
ATOM  -6: X=3D0.07974000 Y=3D0.37604000 Z=3D0.26522000=0A=
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O O2       NPT=3D  781  R0=3D0.00010000 RMT=3D    1.5800   Z:  8.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
                     0.0000000 1.0000000 0.0000000=0A=
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ATOM  -7: X=3D0.18393000 Y=3D0.78438000 Z=3D0.30259000=0A=
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O O3       NPT=3D  781  R0=3D0.00010000 RMT=3D    1.5800   Z:  8.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
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ATOM  -8: X=3D0.35662000 Y=3D0.35132000 Z=3D0.57766000=0A=
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      -8: X=3D0.64338000 Y=3D0.64868000 Z=3D0.42234000=0A=
O O4       NPT=3D  781  R0=3D0.00010000 RMT=3D    1.5800   Z:  8.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
                     0.0000000 1.0000000 0.0000000=0A=
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ATOM  -9: X=3D0.53705000 Y=3D0.10430000 Z=3D0.12735000=0A=
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O O5       NPT=3D  781  R0=3D0.00010000 RMT=3D    1.5800   Z:  8.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
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ATOM -10: X=3D0.60795000 Y=3D0.46690000 Z=3D0.15465000=0A=
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     -10: X=3D0.39205000 Y=3D0.53310000 Z=3D0.84535000=0A=
O O6       NPT=3D  781  R0=3D0.00010000 RMT=3D    1.5800   Z:  8.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
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ATOM -11: X=3D0.78484000 Y=3D0.05484000 Z=3D0.44282000=0A=
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     -11: X=3D0.21516000 Y=3D0.94516000 Z=3D0.55718000=0A=
O O7       NPT=3D  781  R0=3D0.00010000 RMT=3D    1.5800   Z:  8.0       =
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LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000=0A=
                     0.0000000 1.0000000 0.0000000=0A=
                     0.0000000 0.0000000 1.0000000=0A=
   2      NUMBER OF SYMMETRY OPERATIONS=0A=
-1 0 0 0.00000000=0A=
 0-1 0 0.00000000=0A=
 0 0-1 0.00000000=0A=
       1=0A=
 1 0 0 0.00000000=0A=
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