From xcrysden@democritos.it Mon Apr 2 05:10:37 2007 From: xcrysden@democritos.it (Munetaka (TAGUCHI)) Date: Mon, 2 Apr 2007 13:10:37 +0900 Subject: [xcrysden] Re: XCrySDen digest, Vol 1 #145 - 1 msg References: <20070331055059.25651.37102.Mailman@democritos.sissa.it> Message-ID: <010901c774dc$de61d890$37d50b0a@yuki> 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: To: 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 > 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-- From xcrysden@democritos.it Tue Apr 3 13:08:18 2007 From: xcrysden@democritos.it (Tone Kokalj) Date: Tue, 03 Apr 2007 14:08:18 +0200 Subject: [xcrysden] Re: XCrySDen digest, Vol 1 #145 - 1 msg In-Reply-To: <010901c774dc$de61d890$37d50b0a@yuki> References: <20070331055059.25651.37102.Mailman@democritos.sissa.it> <010901c774dc$de61d890$37d50b0a@yuki> Message-ID: <1175602098.2536.4.camel@localhost.localdomain> On Mon, 2007-04-02 at 13:10 +0900, Munetaka (TAGUCHI) wrote: > Dear Tone > > Thank you very much for your kind reply. > > I include the klist and struct files. Please edit the $XCRYSDEN_TOPDIR/Tcl/fs/wnFSInit.tcl file. Find these lines (around line 60): > if { $wn(fs_nkp) != int($wn(fs_nkp)) } { > set wn(fs_nkp) 2000 > } And replace them with: if { ! [string is integer $wn(fs_nkp)] || $wn(fs_nkp) == "" } { set wn(fs_nkp) 2000 } (please do a copy-paste) Tell me if this fix the problem. Tone From xcrysden@democritos.it Fri Apr 6 08:18:40 2007 From: xcrysden@democritos.it (Munetaka (TAGUCHI)) Date: Fri, 6 Apr 2007 16:18:40 +0900 Subject: [xcrysden] Re: XCrySDen digest, Vol 1 #147 - 1 msg References: <20070404055132.30911.63867.Mailman@democritos.sissa.it> Message-ID: <009f01c7781b$cdaee5f0$37d50b0a@yuki> Dear Tone My problem is fixed. Thank you for your kind help. Best Regards Munetaka ----- Original Message ----- From: To: Sent: Wednesday, April 04, 2007 2:51 PM Subject: XCrySDen digest, Vol 1 #147 - 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: Re: XCrySDen digest, Vol 1 #145 - 1 msg (Tone Kokalj) > > --__--__-- > > Message: 1 > Subject: Re: [xcrysden] Re: XCrySDen digest, Vol 1 #145 - 1 msg > From: Tone Kokalj > To: xcrysden@democritos.it > Organization: J. Stefan Institute > Date: Tue, 03 Apr 2007 14:08:18 +0200 > Reply-To: xcrysden@democritos.it > > On Mon, 2007-04-02 at 13:10 +0900, Munetaka (TAGUCHI) wrote: >> Dear Tone >> >> Thank you very much for your kind reply. >> >> I include the klist and struct files. > > > Please edit the $XCRYSDEN_TOPDIR/Tcl/fs/wnFSInit.tcl file. > Find these lines (around line 60): > >> if { $wn(fs_nkp) != int($wn(fs_nkp)) } { >> set wn(fs_nkp) 2000 >> } > > And replace them with: > > if { ! [string is integer $wn(fs_nkp)] || $wn(fs_nkp) == "" } { > set wn(fs_nkp) 2000 > } > > (please do a copy-paste) > > Tell me if this fix the problem. > > Tone > > > > --__--__-- > > _______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > > End of XCrySDen Digest >