[xcrysden] Re: XCrySDen digest, Vol 1 #145 - 1 msg
Munetaka (TAGUCHI)
xcrysden@democritos.it
Mon, 2 Apr 2007 13:10:37 +0900
This is a multi-part message in MIME format.
------=_NextPart_000_0106_01C77528.4E152A20
Content-Type: text/plain;
format=flowed;
charset="iso-2022-jp";
reply-type=original
Content-Transfer-Encoding: 7bit
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
> Send XCrySDen mailing list submissions to
> xcrysden@democritos.it
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.democritos.it/mailman/listinfo/xcrysden
> or, via email, send a message with subject or body 'help' to
> xcrysden-request@democritos.it
>
> You can reach the person managing the list at
> xcrysden-admin@democritos.it
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of XCrySDen digest..."
>
>
> 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
>
>
>
> --__--__--
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen@democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
>
> End of XCrySDen Digest
>
------=_NextPart_000_0106_01C77528.4E152A20
Content-Type: application/octet-stream;
name="Ti4O7.struct"
Content-Transfer-Encoding: quoted-printable
Content-Disposition: attachment;
filename="Ti4O7.struct"
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 =
=0A=
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=
MULT=3D 2 ISPLIT=3D 8=0A=
-2: X=3D0.79437000 Y=3D0.90868000 Z=3D0.74518000=0A=
TiTi2 NPT=3D 781 R0=3D0.00010000 RMT=3D 1.7800 Z: 22.0 =
=0A=
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=
MULT=3D 2 ISPLIT=3D 8=0A=
-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 =
=0A=
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 =
=0A=
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 -5: X=3D0.02823000 Y=3D0.16258000 Z=3D0.03199000=0A=
MULT=3D 2 ISPLIT=3D 8=0A=
-5: X=3D0.97177000 Y=3D0.83742000 Z=3D0.96801000=0A=
O O1 NPT=3D 781 R0=3D0.00010000 RMT=3D 1.5800 Z: 8.0 =
=0A=
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 -6: X=3D0.07974000 Y=3D0.37604000 Z=3D0.26522000=0A=
MULT=3D 2 ISPLIT=3D 8=0A=
-6: X=3D0.92026000 Y=3D0.62396000 Z=3D0.73478000=0A=
O O2 NPT=3D 781 R0=3D0.00010000 RMT=3D 1.5800 Z: 8.0 =
=0A=
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 -7: X=3D0.18393000 Y=3D0.78438000 Z=3D0.30259000=0A=
MULT=3D 2 ISPLIT=3D 8=0A=
-7: X=3D0.81607000 Y=3D0.21562000 Z=3D0.69741000=0A=
O O3 NPT=3D 781 R0=3D0.00010000 RMT=3D 1.5800 Z: 8.0 =
=0A=
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 -8: X=3D0.35662000 Y=3D0.35132000 Z=3D0.57766000=0A=
MULT=3D 2 ISPLIT=3D 8=0A=
-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 =
=0A=
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 -9: X=3D0.53705000 Y=3D0.10430000 Z=3D0.12735000=0A=
MULT=3D 2 ISPLIT=3D 8=0A=
-9: X=3D0.46295000 Y=3D0.89570000 Z=3D0.87265000=0A=
O O5 NPT=3D 781 R0=3D0.00010000 RMT=3D 1.5800 Z: 8.0 =
=0A=
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 -10: X=3D0.60795000 Y=3D0.46690000 Z=3D0.15465000=0A=
MULT=3D 2 ISPLIT=3D 8=0A=
-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 =
=0A=
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 -11: X=3D0.78484000 Y=3D0.05484000 Z=3D0.44282000=0A=
MULT=3D 2 ISPLIT=3D 8=0A=
-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 =
=0A=
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=
0 1 0 0.00000000=0A=
0 0 1 0.00000000=0A=
2=0A=
------=_NextPart_000_0106_01C77528.4E152A20
Content-Type: application/octet-stream;
name="Ti4O7.klist"
Content-Transfer-Encoding: quoted-printable
Content-Disposition: attachment;
filename="Ti4O7.klist"
K.1 0 0 0 2300 2.0-8.00 8.00 k-list generated by =
XCrySDen=0A=
50 0 0 2300 2.0=0A=
100 0 0 2300 2.0=0A=
150 0 0 2300 2.0=0A=
200 0 0 2300 2.0=0A=
250 0 0 2300 2.0=0A=
300 0 0 2300 2.0=0A=
350 0 0 2300 2.0=0A=
400 0 0 2300 2.0=0A=
450 0 0 2300 2.0=0A=
500 0 0 2300 2.0=0A=
550 0 0 2300 2.0=0A=
600 0 0 2300 2.0=0A=
650 0 0 2300 2.0=0A=
700 0 0 2300 2.0=0A=
750 0 0 2300 2.0=0A=
800 0 0 2300 2.0=0A=
850 0 0 2300 2.0=0A=
900 0 0 2300 2.0=0A=
950 0 0 2300 2.0=0A=
1000 0 0 2300 2.0=0A=
1050 0 0 2300 2.0=0A=
1100 0 0 2300 2.0=0A=
K.2 850 0 0 1700 2.0=0A=
854 42 -2 1700 2.0=0A=
858 84 -4 1700 2.0=0A=
862 126 -6 1700 2.0=0A=
866 168 -8 1700 2.0=0A=
870 210 -10 1700 2.0=0A=
874 252 -12 1700 2.0=0A=
878 294 -14 1700 2.0=0A=
882 336 -16 1700 2.0=0A=
886 378 -18 1700 2.0=0A=
890 420 -20 1700 2.0=0A=
894 462 -22 1700 2.0=0A=
898 504 -24 1700 2.0=0A=
902 546 -26 1700 2.0=0A=
906 588 -28 1700 2.0=0A=
910 630 -30 1700 2.0=0A=
914 672 -32 1700 2.0=0A=
K.3 216 168 -8 400 2.0=0A=
212 176 -6 400 2.0=0A=
208 184 -4 400 2.0=0A=
204 192 -2 400 2.0=0A=
K.4 350 350 0 700 2.0=0A=
355 358 20 700 2.0=0A=
360 366 40 700 2.0=0A=
365 374 60 700 2.0=0A=
370 382 80 700 2.0=0A=
375 390 100 700 2.0=0A=
380 398 120 700 2.0=0A=
K.5 220 232 80 400 2.0=0A=
216 240 82 400 2.0=0A=
212 248 84 400 2.0=0A=
208 256 86 400 2.0=0A=
K.6 357 462 154 700 2.0=0A=
350 467 169 700 2.0=0A=
343 472 184 700 2.0=0A=
336 477 199 700 2.0=0A=
329 482 214 700 2.0=0A=
322 487 229 700 2.0=0A=
315 492 244 700 2.0=0A=
K.7 880 1420 740 2000 2.0=0A=
836 1399 703 2000 2.0=0A=
792 1378 666 2000 2.0=0A=
748 1357 629 2000 2.0=0A=
704 1336 592 2000 2.0=0A=
660 1315 555 2000 2.0=0A=
616 1294 518 2000 2.0=0A=
572 1273 481 2000 2.0=0A=
528 1252 444 2000 2.0=0A=
484 1231 407 2000 2.0=0A=
440 1210 370 2000 2.0=0A=
396 1189 333 2000 2.0=0A=
352 1168 296 2000 2.0=0A=
308 1147 259 2000 2.0=0A=
264 1126 222 2000 2.0=0A=
220 1105 185 2000 2.0=0A=
176 1084 148 2000 2.0=0A=
132 1063 111 2000 2.0=0A=
88 1042 74 2000 2.0=0A=
44 1021 37 2000 2.0=0A=
K.8 0 1000 0 2000 2.0=0A=
0 950 0 2000 2.0=0A=
0 900 0 2000 2.0=0A=
0 850 0 2000 2.0=0A=
0 800 0 2000 2.0=0A=
0 750 0 2000 2.0=0A=
0 700 0 2000 2.0=0A=
0 650 0 2000 2.0=0A=
0 600 0 2000 2.0=0A=
0 550 0 2000 2.0=0A=
0 500 0 2000 2.0=0A=
0 450 0 2000 2.0=0A=
0 400 0 2000 2.0=0A=
0 350 0 2000 2.0=0A=
0 300 0 2000 2.0=0A=
0 250 0 2000 2.0=0A=
0 200 0 2000 2.0=0A=
0 150 0 2000 2.0=0A=
0 100 0 2000 2.0=0A=
0 50 0 2000 2.0=0A=
K.9 0 0 0 2000 2.0=0A=
END=0A=
------=_NextPart_000_0106_01C77528.4E152A20--