From xcrysden@democritos.it Thu Nov 3 11:27:52 2005 From: xcrysden@democritos.it (=?big5?B?1t/CQLej?=) Date: Thu, 3 Nov 2005 19:27:52 +0800 Subject: [xcrysden] (no subject) Message-ID: <000601c5e069$a2f3c600$d621748c@nian559f82dcc5> This is a multi-part message in MIME format. ------=_NextPart_000_0003_01C5E0AC.AEFE8640 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: quoted-printable Hi everybody I have a problem about XSF format. I can't describe correctly crytal = structure of Cu2O by using only one PRIMVEC coordinate with XSF format. How can I describe correctly carystal structure of Cu2O with XSF format = ? The example of Cu2O in crystal input file as below Cuprite- Cu2O CRYSTAL 0 0 0 208 (space group 208, P42 32, cubic) 4.27 (angstrom) 2 =20 8 .0 .0 .0 29 .25 .25 .25 Thanks=20 Sincerely, =20 Jun-Nan Nian, Ph.D. candidate Department of Chemical Engineering National Cheng Kung University Tainan 70101, Taiwan E-mail: n3892116@ccmail.ncku.edu.tw=20 Tel: 886-6-2385371 Fax: 886-6-2344496 ------=_NextPart_000_0003_01C5E0AC.AEFE8640 Content-Type: text/html; charset="big5" Content-Transfer-Encoding: quoted-printable

Hi everybody

I have a problem about XSF format. I = can't describe=20 correctly crytal structure of Cu2O by using only one PRIMVEC coordinate = with XSF=20 format.

How can I describe correctly carystal structure of = Cu2O with=20 XSF format ?

The example of Cu2O in crystal input file as=20 below

Cuprite- Cu2O

CRYSTAL

0 0 0

208 = (space=20 group 208, P42 32, cubic)

4.27 =20 (angstrom)

2 &nb= sp;

8 .0 .0 =20 .0

29 .25 .25 .25

Thanks

Sincerely,

&nbs= p; = ; = &= nbsp; &n= bsp; =20

Jun-Nan Nian, Ph.D. candidate

Department of Chemical = Engineering

National = Cheng Kung=20 University

Tainan 70101,=20 Taiwan

E-mail: n3892116@ccmail.ncku.edu.tw

Tel: 886-6-2385371

Fax: 886-6-2344496

------=_NextPart_000_0003_01C5E0AC.AEFE8640-- From xcrysden@democritos.it Mon Nov 28 06:24:33 2005 From: xcrysden@democritos.it (Eunjung Ko) Date: Sun, 27 Nov 2005 22:24:33 -0800 (PST) Subject: [xcrysden] BadWindow problem Message-ID: <20051128062433.90857.qmail@web50702.mail.yahoo.com> Hi, all~ I'm trying to run xcrysden in cygwin. I believe that I installed Tcl/Tk correctly. It passed the wish test. On my XWIN_GL window, when I run xcrysden, the error occurs as below. On cygwin window, winMultiWindowXMsgProcErrorHandler - ERROR: BadWindow winMultiWindowXMsgProcErrorHandler - ERROR: BadWindow On my bash shell of XWIN_GL, Running on platfor: cygwin Executing: /home/EKO/XCrySDen-1.4.1bin-shared/bin/ftnuit ***the hardware does not support the stereo*** /home/EKO/XCrySDen-1.4.1bin-shared/xcrysden: line 158: 3288 Segmentation fault (core dumped) exec wish ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATH $ARGS >/dev/nulll Does this software need graphic card? Thanks a lot in advance!!! Best Regards, Eunjung Ko __________________________________ Yahoo! Mail - PC Magazine Editors' Choice 2005 http://mail.yahoo.com From xcrysden@democritos.it Thu Nov 3 11:27:52 2005 From: xcrysden@democritos.it (=?big5?B?1t/CQLej?=) Date: Thu, 3 Nov 2005 19:27:52 +0800 Subject: [xcrysden] (no subject) Message-ID: <000601c5e069$a2f3c600$d621748c@nian559f82dcc5> This is a multi-part message in MIME format. ------=_NextPart_000_0003_01C5E0AC.AEFE8640 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: quoted-printable Hi everybody I have a problem about XSF format. I can't describe correctly crytal = structure of Cu2O by using only one PRIMVEC coordinate with XSF format. How can I describe correctly carystal structure of Cu2O with XSF format = ? The example of Cu2O in crystal input file as below Cuprite- Cu2O CRYSTAL 0 0 0 208 (space group 208, P42 32, cubic) 4.27 (angstrom) 2 =20 8 .0 .0 .0 29 .25 .25 .25 Thanks=20 Sincerely, =20 Jun-Nan Nian, Ph.D. candidate Department of Chemical Engineering National Cheng Kung University Tainan 70101, Taiwan E-mail: n3892116@ccmail.ncku.edu.tw=20 Tel: 886-6-2385371 Fax: 886-6-2344496 ------=_NextPart_000_0003_01C5E0AC.AEFE8640 Content-Type: text/html; charset="big5" Content-Transfer-Encoding: quoted-printable