From tone.kokalj@ijs.si Sat Jun 11 11:17:48 2005 From: tone.kokalj@ijs.si (Tone Kokalj) Date: Sat, 11 Jun 2005 12:17:48 +0200 (CEST) Subject: [xcrysden] mailing list test #1 Message-ID: <33273.213.253.65.52.1118485068.squirrel@webmail.ijs.si> Simply checking the mailing list. Test #1. From silviu@Princeton.EDU Fri Jun 17 19:12:17 2005 From: silviu@Princeton.EDU (Silviu Zilberman) Date: Fri, 17 Jun 2005 14:12:17 -0400 Subject: [xcrysden] negative isovalue Message-ID: <42B31281.9000701@Princeton.EDU> Hello Tone, Thank you for a great software and for putting up this mailing list! I have a question related to the meaning of the "isovalue" used in density plots. I have molecular orbitals, calculated at gamma-point using PWSCF. I generated xsf files for |psi|^2 that preserve the sign, and in particular one of the orbitals have a maximal value of 0.000065 and minimal value of -0.270350, i.e. a negative sign of the orbital. When I specify isovalue of -0.001, would it enclose the negative part of the density (rho<-0.001) or the positive part (rho>-0.001)? (I hope I made myself clear). I know I can just plot |psi|^2 without preserving the sign, but it's more convenient for batch processing to keep it. Thanks, Silviu. From xcrysden@democritos.it Fri Jun 17 22:42:25 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 17 Jun 2005 23:42:25 +0200 (CEST) Subject: [xcrysden] negative isovalue Message-ID: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> > Hello Tone, > > Thank you for a great software and for putting up this mailing list! Thanks! As for the mailing list, we should really thank Democritos (http://www.democritos.it/) for hosting the mailing list. > I have a question related to the meaning of the "isovalue" used in > density plots. I have molecular orbitals, calculated at gamma-point > using PWSCF. I generated xsf files for |psi|^2 that preserve the sign, > and in particular one of the orbitals have a maximal value of 0.000065 > and minimal value of -0.270350, i.e. a negative sign of the orbital. > > When I specify isovalue of -0.001, would it enclose the negative part of > the density (rho<-0.001) or the positive part (rho>-0.001)? (I hope I > made myself clear). If I undesrtand you right, than you want to plot the isosurface: in this case the isovalue of -0.001 will plot the isosurface with that particular value. I've never used the sign option of the PWscf, but I guess in this case the sign() * |psi|^2 is written on the file, so the above stated holds. Regards, Tone From xcrysden@democritos.it Fri Jun 17 22:51:52 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 17 Jun 2005 23:51:52 +0200 (CEST) Subject: [xcrysden] XSF & DataGrid problem Message-ID: <34229.213.253.65.52.1119045112.squirrel@webmail.ijs.si> Hello everybody! This message might be relevant to all xcrysden v-1.4 users: Recently I received several emails about the XSF & Data-Grid problem, namely: the "Tools->Data Grid" menu is disabled in v-1.4 even when XSF file contains the Data Grid (applies to periodic structures only). This is a know bug, and exists only in version 1.4 (due to a recent upgrade of XSF reading routine). I apologise for the inconvinience, however, the problem is fixed in v-1.4.1 that is availeble on the xcrysden web page. Regards, Tone From xcrysden@democritos.it Fri Jun 17 23:20:53 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Fri, 17 Jun 2005 15:20:53 -0700 (PDT) Subject: [xcrysden] Fermi surface In-Reply-To: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> Message-ID: <20050617222053.55582.qmail@web60317.mail.yahoo.com> Hi Tone, I would like to note that now I am sure about the procedure for the Fermi surface construction using PWSCF. I did it for Simple cubic, FCC, BCC and HCP structures, including even MgB2. The last I compared with the picture on XCrysDen web-site. So, thanks a lot! Best regards, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Fri Jun 17 23:57:52 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Fri, 17 Jun 2005 15:57:52 -0700 (PDT) Subject: [xcrysden] Fermi surface In-Reply-To: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> Message-ID: <20050617225753.68181.qmail@web60324.mail.yahoo.com> Hi Tone, I did also band-by-band analysis for MgB2 for a wedge of the Brillouin zone and it looks identical to those published by Cohen&Louie in Nature and Kortus et al. in PRL (2001). Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Sat Jun 18 22:41:47 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Sat, 18 Jun 2005 23:41:47 +0200 (CEST) Subject: [xcrysden] Fermi surface In-Reply-To: <20050617222053.55582.qmail@web60317.mail.yahoo.com> References: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> <20050617222053.55582.qmail@web60317.mail.yahoo.com> Message-ID: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> > Hi Tone, > > I would like to note that now I am sure about the > procedure for the Fermi surface construction using > PWSCF. I did it for Simple cubic, FCC, BCC and HCP > structures, including even MgB2. The last I compared > with the picture on XCrysDen web-site. This is very good. I guess many other PWscf users will be interested in this feature. Best regards, Tone From xcrysden@democritos.it Mon Jun 20 14:45:55 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 06:45:55 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> Message-ID: <20050620134555.90945.qmail@web60311.mail.yahoo.com> Dear Tone, Now I try to plot the FS for a face centered orthorhombic (FCO) structure. Unexpectedly, on screen I have got HCP structure. I mean getting basis vectors for FCO lattice XCrysDen plots Brillouin zone for HCP. As fas as I remember it should be a little bit different and depends on the c/a ratio. Best regards, Eyvaz. ____________________________________________________ Yahoo! Sports Rekindle the Rivalries. Sign up for Fantasy Football http://football.fantasysports.yahoo.com From xcrysden@democritos.it Mon Jun 20 14:59:25 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 06:59:25 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> Message-ID: <20050620135925.91956.qmail@web60320.mail.yahoo.com> Sorry, I have mistaken. It was base centered orthorhombic lattice. Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Mon Jun 20 15:13:09 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 20 Jun 2005 16:13:09 +0200 Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <20050620134555.90945.qmail@web60311.mail.yahoo.com> References: <20050620134555.90945.qmail@web60311.mail.yahoo.com> Message-ID: <1119276789.31942.23.camel@localhost.localdomain> On Mon, 2005-06-20 at 06:45 -0700, Eyvaz Isaev wrote: > Dear Tone, > > Now I try to plot the FS for a face centered > orthorhombic (FCO) structure. Unexpectedly, on > screen I have got HCP structure. I mean getting basis > vectors for FCO lattice XCrysDen plots Brillouin zone > for HCP. > As fas as I remember it should be a little bit > different and depends on the c/a ratio. I would be very much surprised that xcrysden did a wrong job here. Namely, the algorithm for the Brillouin-zone (BZ) construction is general (it does not know about the lattice-types). It merely takes the primitive reciprocal lattice vectors (whatever they are) and generates the BZ. I am not familiar with the FCO lattice type (hence this is possibly stupid(wrong) argument): the convetional FCO cell has orthogonal lattice vectors, but the corresponding primitive vectors are not orthogonal. Maybe your b/a and c/a ratios are such that the primitve lattice vectors are close to those of HCP. Can you check this point. If you really thinks there is a bug, please send me this particular example. Regards, Tone From xcrysden@democritos.it Mon Jun 20 21:32:06 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 13:32:06 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <1119276789.31942.23.camel@localhost.localdomain> Message-ID: <20050620203206.7155.qmail@web60312.mail.yahoo.com> --0-1626196738-1119299526=:110 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Id: Content-Disposition: inline Dear Tone, b/a and c/a in my calculations are far from those for HCP structure. I have attached my input file for scf-calculation and header file for BXSF-format. FS for a band using standard reciprocal vectors is also presented (please have a look at attached jpg-file). Basis vectors BCO (nbrav=9) lattice read from INPUT_PW a/2 b/2 0 -a/2 b/2 0 0 0 c and so basis vectors in the reciprocal space are 1 1/(b/a) 0 -1 1/(b/a) 0 0 0 1/(c/a) It would be great if you can fix this problem. Bests, Eyvaz. > I am not familiar with the FCO lattice type (hence > this is possibly > stupid(wrong) argument): the convetional FCO cell > has orthogonal lattice > vectors, but the corresponding primitive vectors are > not orthogonal. > Maybe your b/a and c/a ratios are such that the > primitve lattice vectors > are close to those of HCP. Can you check this point. > If you really > thinks there is a bug, please send me this > particular example. > > Regards, Tone > > _______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > ____________________________________________________ Yahoo! Sports Rekindle the Rivalries. 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21 Jun 2005 00:09:19 +0200 (CEST) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <20050620203206.7155.qmail@web60312.mail.yahoo.com> References: <1119276789.31942.23.camel@localhost.localdomain> <20050620203206.7155.qmail@web60312.mail.yahoo.com> Message-ID: <34976.213.253.65.52.1119305359.squirrel@webmail.ijs.si> ------=_20050621000919_92808 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit > Dear Tone, > > b/a and c/a in my calculations are far from those for > HCP structure. On the contrary, your lattice vectors are very compatible to those for hexagonal structure. Your primitive lattice vectors (in ANGSTROMS) are: PRIMVEC 1.3070671900 2.3643091383 0.0000000000 -1.3070671900 2.3643091383 0.0000000000 0.0000000000 0.0000000000 2.9142197535 These are indeed as you indicated: > Basis vectors BCO (nbrav=9) lattice read from INPUT_PW > > a/2 b/2 0 > -a/2 b/2 0 > 0 0 c But look at above numbers: the angle between a and b vectors is 122.1 deg (57.9 deg), while the other angle is 90 deg. This is quite close to hexagonal lattice. The primitive reciprocal vectors are (ANGSTROMS^-1): RECIP-PRIMVEC 0.3825358052 0.2114782674 0.0000000000 -0.3825358052 0.2114782674 0.0000000000 0.0000000000 0.0000000000 0.3431450216 These are again as you indicated: > and so basis vectors in the reciprocal space are > 1 1/(b/a) 0 > -1 1/(b/a) 0 > 0 0 1/(c/a) > Indeed, the BZ for this vectors will be very close to that of hexagonal structure. As you can see from the top side figure (bz.png), there is a hexagon, but with the angles 118.9 and 122.1 deg!!! What is strange with your data is your structure: the side view (struct-side.png) reveals an awkward structure with very close inter-atomic distance between the two Cu atoms: is this really the right structure? On the other hand, if you compare the figures struct-top.png and bz.png, you will notice they are compatible. 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F1100UUXXXTRRRdddNFFF1100UUXXXTRRRdddNFFF1100UUXXXTRRRdddNFFF1100UUXU+D/B+tz 6yyPC9aMAAAAHnRFWHRjb21tZW50AENyZWF0b3I6OlhDUlNZREVOLTAueAo2F+HOAAAAAElFTkSu QmCC ------=_20050621000919_92808-- From xcrysden@democritos.it Tue Jun 21 20:19:14 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Tue, 21 Jun 2005 12:19:14 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34976.213.253.65.52.1119305359.squirrel@webmail.ijs.si> Message-ID: <20050621191914.68879.qmail@web60318.mail.yahoo.com> Dear Tone, Thanks for your explanation. Actually, I have checked BZ for base centered orthorhombic lattice and it looks like BZ for HCP structure, but with different symmetry points, and probably, with inequal hexagon sides. Yes, sure, I checked it according Bradly&Cracknell's textbook (p.98). Now I am completly agree with you, and glad that XCrysDen works properly. Best regards, Eyvaz. --- Tone Kokalj wrote: > > Dear Tone, > > > > b/a and c/a in my calculations are far from those > for > > HCP structure. > > On the contrary, your lattice vectors are very > compatible to those for > hexagonal structure. Your primitive lattice vectors > (in ANGSTROMS) are: > > PRIMVEC > 1.3070671900 2.3643091383 0.0000000000 > -1.3070671900 2.3643091383 0.0000000000 > 0.0000000000 0.0000000000 2.9142197535 > > These are indeed as you indicated: > > > Basis vectors BCO (nbrav=9) lattice read from > INPUT_PW > > > > a/2 b/2 0 > > -a/2 b/2 0 > > 0 0 c > > But look at above numbers: the angle between a and b > vectors is 122.1 > deg (57.9 deg), while the other angle is 90 deg. > This is quite close > to hexagonal lattice. > > The primitive reciprocal vectors are (ANGSTROMS^-1): > > RECIP-PRIMVEC > 0.3825358052 0.2114782674 0.0000000000 > -0.3825358052 0.2114782674 0.0000000000 > 0.0000000000 0.0000000000 0.3431450216 > > These are again as you indicated: > > > > and so basis vectors in the reciprocal space are > > 1 1/(b/a) 0 > > -1 1/(b/a) 0 > > 0 0 1/(c/a) > > > > Indeed, the BZ for this vectors will be very close > to that of > hexagonal structure. As you can see from the top > side figure (bz.png), > there is a hexagon, but with the angles 118.9 and > 122.1 deg!!! > > What is strange with your data is your structure: > the side view > (struct-side.png) reveals an awkward structure with > very close > inter-atomic distance between the two Cu atoms: is > this really the > right structure? > > On the other hand, if you compare the figures > struct-top.png and > bz.png, you will notice they are compatible. > > Best regards, Tone > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Wed Jun 22 08:22:15 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 22 Jun 2005 09:22:15 +0200 Subject: [xcrysden] labeling the atoms Message-ID: <1119424935.6316.16.camel@localhost.localdomain> > -------- Forwarded Message -------- > From: Raghani Pushpa > To: Tone Kokalj > Subject: No Subject > Date: Sat, 18 Jun 2005 15:22:22 +0200 (CEST) > > i have a question: in xcrysden, is there a way of labeling the atoms by > their number (not the atomic number, the sequencial number acc. to which > the atomic positions are defined in the i/p file)? Yes there is: you have to display only the reference cell (no replication), and you should use the "Display->Unit of repetition->Translation asymmetric unit". Then you click on AtomInfo button on the bottom-left of the xcrysden main window, and click on the desired atom. The number under the ID label, is your requested information. Regards, Tone From xcrysden@democritos.it Wed Jun 22 09:24:36 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 22 Jun 2005 10:24:36 +0200 Subject: [xcrysden] [Fwd: Re: XCrysDen stereo] Message-ID: <1119428676.6316.60.camel@localhost.localdomain> -------- Forwarded Message -------- From: Tone Kokalj Reply-To: tone.kokalj@ijs.si To: Gerardo Ballabio Subject: Re: XCrysDen stereo Date: Wed, 22 Jun 2005 09:12:11 +0200 On Mon, 2005-06-20 at 18:33 +0200, Gerardo Ballabio wrote: > > > We'd like to add XCrysDen to the list of demo applications that we > show to visitors of our theatre. To that purpose, it would be very > useful if we could build a list of "commands" (for example, load > specified AXSF file, enable stereo, run animation) to be executed > non-interactively by XCrysDen, so that we could setup an "automatic" > demo that runs without user intervention. Is it possible to do that? Sure, there is a scripting feature. See examples/Scripting/ directory of the package. Therein are several simple examples. About the scripting documentation: there is "xcrysden scripting HOWTO" available on: http://www.xcrysden.org/doc/scripting.html Regards, tone From xcrysden@democritos.it Fri Jun 24 10:06:45 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 24 Jun 2005 11:06:45 +0200 Subject: [xcrysden] Re: XCrysDen stereo In-Reply-To: <1119450863l.23207l.0l@nb-ballabio.cineca.it> References: <1117634329.7113.42.camel@localhost.localdomain> <1119285210l.6909l.0l@nb-ballabio.cineca.it> <1119424331.6316.9.camel@localhost.localdomain> <1119450863l.23207l.0l@nb-ballabio.cineca.it> Message-ID: <1119604005.13908.21.camel@localhost.localdomain> --=-S+ayQEIQSlDJfafi41tz Content-Type: text/plain Content-Transfer-Encoding: 7bit On Wed, 2005-06-22 at 16:34 +0200, Gerardo Ballabio wrote: > May I ask you a few things: > > - is there a scripting command to turn on stereo? Let me answer a more general question: "Is there a scripting command for this or that?" Basically, xcrysden scripts are Tcl scripts: therein one can use the whole Tcl/Tk + all the Tcl-procedures of xcrysden. The "scripting::" namespace (interface) was created to facilitate some (say, the most common) operations. Therefore if one wants to achieve some speciality in the script: look at xcrysden Tcl-code and call the proper procedure with proper arguments (I know this can be very hard due to spaghetti nature of xcrysden code). To answer your particular question: you can turn the stereo mode on by adding the line: Style3D draw stereo > - how can I set properties from the "molecular surface settings" > window? E.g., solid surface with transparency? I couldn't find that > in the documentation. By looking in the code (files: menu.tcl, pseudoDen.tcl) I created small script that does the job (for demo see attached molsurf.tcl script). > - I've seen there's a scripting command to switch to fullscreen > display. However I haven't find how to do that in interactive mode, > is it possible? Yes, of course: see the http://www.xcrysden.org/doc/intro.html (section 1.3.1 Mouse events for display window). You need to double-click the left-mouse button to toggle the fullscreen display. > > And a couple of problems: > - When in fullscreen mode, if I open any window from the menus (e.g., > the exit dialog!), it is obscured by the main display window, which > stays always on top and I can't raise anything above it. I don't know > if it's a window manager thing (I run Gnome/Metacity). Apparently, there is a bad interaction between the Tk and the window manager (I have the same problems) when the fullscreen mode is on: I use fullscreen only for display, when I do something else, I rather maximize the main window. > - if I go fullscreen and then back in normal mode, right-clicking to > open the popup menu doesn't work any more. Instead I get an error > dialog saying "Error: bad window path name "%W"". Thanks for info. This is a bug. I will fix it. Regards, Tone --=-S+ayQEIQSlDJfafi41tz Content-Disposition: attachment; filename=molsurf.tcl Content-Type: text/x-tcl; name=molsurf.tcl; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit global env scripting::open --xsf $env(XCRYSDEN_TOPDIR)/examples/XSF_Files/2.xsf global check pDen # configuration options for molecular surface (look at # Tcl/pseudoDen.tcl for the meaning of individual items) set pDen(type) gauss set pDen(radius) cov set pDen(level) 1.0 set pDen(cutoff) 1.0 set pDen(colorscheme) atomic set pDen(drawstyle) wire set pDen(surfacetype) molsurf set pDen(resolution) 0.35 set pDen(transparent) 0 set pDen(shademodel) smooth set pDen(monocolor) {0.8 0.8 0.2} # the two lines below will turn on the "1st" molecular surface with # default settings set check(pseudoDens) 1 PseudoDensity # if after some time one whish to change something, then use: after 5000 ; # delay in ms # set new configuration options set pDen(resolution) 0.25 set pDen(transparent) 1 set pDen(colorscheme) mono set pDen(drawstyle) solid # load this new values: PseudoDenDefaults 0 ; # "0" is index for 1st mol-surf # update the mol-surf display: PseudoDenUpdateSurf 0 ; # "0" is index for 1st mol-surf --=-S+ayQEIQSlDJfafi41tz-- From xcrysden@democritos.it Thu Jun 30 21:01:39 2005 From: xcrysden@democritos.it (Chun Li ) Date: Thu, 30 Jun 2005 22:01:39 +0200 Subject: [xcrysden] the display of LDOS Message-ID: <000601c57dae$88033420$0d3a6986@gao.mf.mpg> Dear all, When I try to plot the isosurface of LDOS of hexagonal unit cell by reading the XSF file, the position of the isosurface is not consistent with that of the atoms. It seems that there exists a rotation angle (30 degree?) between the original unit cell and the "unit cell" of the isosurface. Is there anyone who used to encounter this kind of problems? Could you tell me how to solve it? Thanks a lot. Best regards. Chun Li From tone.kokalj@ijs.si Sat Jun 11 11:17:48 2005 From: tone.kokalj@ijs.si (Tone Kokalj) Date: Sat, 11 Jun 2005 12:17:48 +0200 (CEST) Subject: [xcrysden] mailing list test #1 Message-ID: <33273.213.253.65.52.1118485068.squirrel@webmail.ijs.si> Simply checking the mailing list. Test #1. From silviu@Princeton.EDU Fri Jun 17 19:12:17 2005 From: silviu@Princeton.EDU (Silviu Zilberman) Date: Fri, 17 Jun 2005 14:12:17 -0400 Subject: [xcrysden] negative isovalue Message-ID: <42B31281.9000701@Princeton.EDU> Hello Tone, Thank you for a great software and for putting up this mailing list! I have a question related to the meaning of the "isovalue" used in density plots. I have molecular orbitals, calculated at gamma-point using PWSCF. I generated xsf files for |psi|^2 that preserve the sign, and in particular one of the orbitals have a maximal value of 0.000065 and minimal value of -0.270350, i.e. a negative sign of the orbital. When I specify isovalue of -0.001, would it enclose the negative part of the density (rho<-0.001) or the positive part (rho>-0.001)? (I hope I made myself clear). I know I can just plot |psi|^2 without preserving the sign, but it's more convenient for batch processing to keep it. Thanks, Silviu. From xcrysden@democritos.it Fri Jun 17 22:42:25 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 17 Jun 2005 23:42:25 +0200 (CEST) Subject: [xcrysden] negative isovalue Message-ID: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> > Hello Tone, > > Thank you for a great software and for putting up this mailing list! Thanks! As for the mailing list, we should really thank Democritos (http://www.democritos.it/) for hosting the mailing list. > I have a question related to the meaning of the "isovalue" used in > density plots. I have molecular orbitals, calculated at gamma-point > using PWSCF. I generated xsf files for |psi|^2 that preserve the sign, > and in particular one of the orbitals have a maximal value of 0.000065 > and minimal value of -0.270350, i.e. a negative sign of the orbital. > > When I specify isovalue of -0.001, would it enclose the negative part of > the density (rho<-0.001) or the positive part (rho>-0.001)? (I hope I > made myself clear). If I undesrtand you right, than you want to plot the isosurface: in this case the isovalue of -0.001 will plot the isosurface with that particular value. I've never used the sign option of the PWscf, but I guess in this case the sign() * |psi|^2 is written on the file, so the above stated holds. Regards, Tone From xcrysden@democritos.it Fri Jun 17 22:51:52 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 17 Jun 2005 23:51:52 +0200 (CEST) Subject: [xcrysden] XSF & DataGrid problem Message-ID: <34229.213.253.65.52.1119045112.squirrel@webmail.ijs.si> Hello everybody! This message might be relevant to all xcrysden v-1.4 users: Recently I received several emails about the XSF & Data-Grid problem, namely: the "Tools->Data Grid" menu is disabled in v-1.4 even when XSF file contains the Data Grid (applies to periodic structures only). This is a know bug, and exists only in version 1.4 (due to a recent upgrade of XSF reading routine). I apologise for the inconvinience, however, the problem is fixed in v-1.4.1 that is availeble on the xcrysden web page. Regards, Tone From xcrysden@democritos.it Fri Jun 17 23:20:53 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Fri, 17 Jun 2005 15:20:53 -0700 (PDT) Subject: [xcrysden] Fermi surface In-Reply-To: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> Message-ID: <20050617222053.55582.qmail@web60317.mail.yahoo.com> Hi Tone, I would like to note that now I am sure about the procedure for the Fermi surface construction using PWSCF. I did it for Simple cubic, FCC, BCC and HCP structures, including even MgB2. The last I compared with the picture on XCrysDen web-site. So, thanks a lot! Best regards, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Fri Jun 17 23:57:52 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Fri, 17 Jun 2005 15:57:52 -0700 (PDT) Subject: [xcrysden] Fermi surface In-Reply-To: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> Message-ID: <20050617225753.68181.qmail@web60324.mail.yahoo.com> Hi Tone, I did also band-by-band analysis for MgB2 for a wedge of the Brillouin zone and it looks identical to those published by Cohen&Louie in Nature and Kortus et al. in PRL (2001). Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Sat Jun 18 22:41:47 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Sat, 18 Jun 2005 23:41:47 +0200 (CEST) Subject: [xcrysden] Fermi surface In-Reply-To: <20050617222053.55582.qmail@web60317.mail.yahoo.com> References: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> <20050617222053.55582.qmail@web60317.mail.yahoo.com> Message-ID: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> > Hi Tone, > > I would like to note that now I am sure about the > procedure for the Fermi surface construction using > PWSCF. I did it for Simple cubic, FCC, BCC and HCP > structures, including even MgB2. The last I compared > with the picture on XCrysDen web-site. This is very good. I guess many other PWscf users will be interested in this feature. Best regards, Tone From xcrysden@democritos.it Mon Jun 20 14:45:55 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 06:45:55 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> Message-ID: <20050620134555.90945.qmail@web60311.mail.yahoo.com> Dear Tone, Now I try to plot the FS for a face centered orthorhombic (FCO) structure. Unexpectedly, on screen I have got HCP structure. I mean getting basis vectors for FCO lattice XCrysDen plots Brillouin zone for HCP. As fas as I remember it should be a little bit different and depends on the c/a ratio. Best regards, Eyvaz. ____________________________________________________ Yahoo! Sports Rekindle the Rivalries. Sign up for Fantasy Football http://football.fantasysports.yahoo.com From xcrysden@democritos.it Mon Jun 20 14:59:25 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 06:59:25 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> Message-ID: <20050620135925.91956.qmail@web60320.mail.yahoo.com> Sorry, I have mistaken. It was base centered orthorhombic lattice. Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Mon Jun 20 15:13:09 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 20 Jun 2005 16:13:09 +0200 Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <20050620134555.90945.qmail@web60311.mail.yahoo.com> References: <20050620134555.90945.qmail@web60311.mail.yahoo.com> Message-ID: <1119276789.31942.23.camel@localhost.localdomain> On Mon, 2005-06-20 at 06:45 -0700, Eyvaz Isaev wrote: > Dear Tone, > > Now I try to plot the FS for a face centered > orthorhombic (FCO) structure. Unexpectedly, on > screen I have got HCP structure. I mean getting basis > vectors for FCO lattice XCrysDen plots Brillouin zone > for HCP. > As fas as I remember it should be a little bit > different and depends on the c/a ratio. I would be very much surprised that xcrysden did a wrong job here. Namely, the algorithm for the Brillouin-zone (BZ) construction is general (it does not know about the lattice-types). It merely takes the primitive reciprocal lattice vectors (whatever they are) and generates the BZ. I am not familiar with the FCO lattice type (hence this is possibly stupid(wrong) argument): the convetional FCO cell has orthogonal lattice vectors, but the corresponding primitive vectors are not orthogonal. Maybe your b/a and c/a ratios are such that the primitve lattice vectors are close to those of HCP. Can you check this point. If you really thinks there is a bug, please send me this particular example. Regards, Tone From xcrysden@democritos.it Mon Jun 20 21:32:06 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 13:32:06 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <1119276789.31942.23.camel@localhost.localdomain> Message-ID: <20050620203206.7155.qmail@web60312.mail.yahoo.com> --0-1626196738-1119299526=:110 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Id: Content-Disposition: inline Dear Tone, b/a and c/a in my calculations are far from those for HCP structure. I have attached my input file for scf-calculation and header file for BXSF-format. FS for a band using standard reciprocal vectors is also presented (please have a look at attached jpg-file). Basis vectors BCO (nbrav=9) lattice read from INPUT_PW a/2 b/2 0 -a/2 b/2 0 0 0 c and so basis vectors in the reciprocal space are 1 1/(b/a) 0 -1 1/(b/a) 0 0 0 1/(c/a) It would be great if you can fix this problem. Bests, Eyvaz. > I am not familiar with the FCO lattice type (hence > this is possibly > stupid(wrong) argument): the convetional FCO cell > has orthogonal lattice > vectors, but the corresponding primitive vectors are > not orthogonal. > Maybe your b/a and c/a ratios are such that the > primitve lattice vectors > are close to those of HCP. Can you check this point. > If you really > thinks there is a bug, please send me this > particular example. > > Regards, Tone > > _______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > ____________________________________________________ Yahoo! Sports Rekindle the Rivalries. 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21 Jun 2005 00:09:19 +0200 (CEST) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <20050620203206.7155.qmail@web60312.mail.yahoo.com> References: <1119276789.31942.23.camel@localhost.localdomain> <20050620203206.7155.qmail@web60312.mail.yahoo.com> Message-ID: <34976.213.253.65.52.1119305359.squirrel@webmail.ijs.si> ------=_20050621000919_92808 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit > Dear Tone, > > b/a and c/a in my calculations are far from those for > HCP structure. On the contrary, your lattice vectors are very compatible to those for hexagonal structure. Your primitive lattice vectors (in ANGSTROMS) are: PRIMVEC 1.3070671900 2.3643091383 0.0000000000 -1.3070671900 2.3643091383 0.0000000000 0.0000000000 0.0000000000 2.9142197535 These are indeed as you indicated: > Basis vectors BCO (nbrav=9) lattice read from INPUT_PW > > a/2 b/2 0 > -a/2 b/2 0 > 0 0 c But look at above numbers: the angle between a and b vectors is 122.1 deg (57.9 deg), while the other angle is 90 deg. This is quite close to hexagonal lattice. The primitive reciprocal vectors are (ANGSTROMS^-1): RECIP-PRIMVEC 0.3825358052 0.2114782674 0.0000000000 -0.3825358052 0.2114782674 0.0000000000 0.0000000000 0.0000000000 0.3431450216 These are again as you indicated: > and so basis vectors in the reciprocal space are > 1 1/(b/a) 0 > -1 1/(b/a) 0 > 0 0 1/(c/a) > Indeed, the BZ for this vectors will be very close to that of hexagonal structure. As you can see from the top side figure (bz.png), there is a hexagon, but with the angles 118.9 and 122.1 deg!!! What is strange with your data is your structure: the side view (struct-side.png) reveals an awkward structure with very close inter-atomic distance between the two Cu atoms: is this really the right structure? On the other hand, if you compare the figures struct-top.png and bz.png, you will notice they are compatible. 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F1100UUXXXTRRRdddNFFF1100UUXXXTRRRdddNFFF1100UUXXXTRRRdddNFFF1100UUXU+D/B+tz 6yyPC9aMAAAAHnRFWHRjb21tZW50AENyZWF0b3I6OlhDUlNZREVOLTAueAo2F+HOAAAAAElFTkSu QmCC ------=_20050621000919_92808-- From xcrysden@democritos.it Tue Jun 21 20:19:14 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Tue, 21 Jun 2005 12:19:14 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34976.213.253.65.52.1119305359.squirrel@webmail.ijs.si> Message-ID: <20050621191914.68879.qmail@web60318.mail.yahoo.com> Dear Tone, Thanks for your explanation. Actually, I have checked BZ for base centered orthorhombic lattice and it looks like BZ for HCP structure, but with different symmetry points, and probably, with inequal hexagon sides. Yes, sure, I checked it according Bradly&Cracknell's textbook (p.98). Now I am completly agree with you, and glad that XCrysDen works properly. Best regards, Eyvaz. --- Tone Kokalj wrote: > > Dear Tone, > > > > b/a and c/a in my calculations are far from those > for > > HCP structure. > > On the contrary, your lattice vectors are very > compatible to those for > hexagonal structure. Your primitive lattice vectors > (in ANGSTROMS) are: > > PRIMVEC > 1.3070671900 2.3643091383 0.0000000000 > -1.3070671900 2.3643091383 0.0000000000 > 0.0000000000 0.0000000000 2.9142197535 > > These are indeed as you indicated: > > > Basis vectors BCO (nbrav=9) lattice read from > INPUT_PW > > > > a/2 b/2 0 > > -a/2 b/2 0 > > 0 0 c > > But look at above numbers: the angle between a and b > vectors is 122.1 > deg (57.9 deg), while the other angle is 90 deg. > This is quite close > to hexagonal lattice. > > The primitive reciprocal vectors are (ANGSTROMS^-1): > > RECIP-PRIMVEC > 0.3825358052 0.2114782674 0.0000000000 > -0.3825358052 0.2114782674 0.0000000000 > 0.0000000000 0.0000000000 0.3431450216 > > These are again as you indicated: > > > > and so basis vectors in the reciprocal space are > > 1 1/(b/a) 0 > > -1 1/(b/a) 0 > > 0 0 1/(c/a) > > > > Indeed, the BZ for this vectors will be very close > to that of > hexagonal structure. As you can see from the top > side figure (bz.png), > there is a hexagon, but with the angles 118.9 and > 122.1 deg!!! > > What is strange with your data is your structure: > the side view > (struct-side.png) reveals an awkward structure with > very close > inter-atomic distance between the two Cu atoms: is > this really the > right structure? > > On the other hand, if you compare the figures > struct-top.png and > bz.png, you will notice they are compatible. > > Best regards, Tone > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Wed Jun 22 08:22:15 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 22 Jun 2005 09:22:15 +0200 Subject: [xcrysden] labeling the atoms Message-ID: <1119424935.6316.16.camel@localhost.localdomain> > -------- Forwarded Message -------- > From: Raghani Pushpa > To: Tone Kokalj > Subject: No Subject > Date: Sat, 18 Jun 2005 15:22:22 +0200 (CEST) > > i have a question: in xcrysden, is there a way of labeling the atoms by > their number (not the atomic number, the sequencial number acc. to which > the atomic positions are defined in the i/p file)? Yes there is: you have to display only the reference cell (no replication), and you should use the "Display->Unit of repetition->Translation asymmetric unit". Then you click on AtomInfo button on the bottom-left of the xcrysden main window, and click on the desired atom. The number under the ID label, is your requested information. Regards, Tone From xcrysden@democritos.it Wed Jun 22 09:24:36 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 22 Jun 2005 10:24:36 +0200 Subject: [xcrysden] [Fwd: Re: XCrysDen stereo] Message-ID: <1119428676.6316.60.camel@localhost.localdomain> -------- Forwarded Message -------- From: Tone Kokalj Reply-To: tone.kokalj@ijs.si To: Gerardo Ballabio Subject: Re: XCrysDen stereo Date: Wed, 22 Jun 2005 09:12:11 +0200 On Mon, 2005-06-20 at 18:33 +0200, Gerardo Ballabio wrote: > > > We'd like to add XCrysDen to the list of demo applications that we > show to visitors of our theatre. To that purpose, it would be very > useful if we could build a list of "commands" (for example, load > specified AXSF file, enable stereo, run animation) to be executed > non-interactively by XCrysDen, so that we could setup an "automatic" > demo that runs without user intervention. Is it possible to do that? Sure, there is a scripting feature. See examples/Scripting/ directory of the package. Therein are several simple examples. About the scripting documentation: there is "xcrysden scripting HOWTO" available on: http://www.xcrysden.org/doc/scripting.html Regards, tone From xcrysden@democritos.it Fri Jun 24 10:06:45 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 24 Jun 2005 11:06:45 +0200 Subject: [xcrysden] Re: XCrysDen stereo In-Reply-To: <1119450863l.23207l.0l@nb-ballabio.cineca.it> References: <1117634329.7113.42.camel@localhost.localdomain> <1119285210l.6909l.0l@nb-ballabio.cineca.it> <1119424331.6316.9.camel@localhost.localdomain> <1119450863l.23207l.0l@nb-ballabio.cineca.it> Message-ID: <1119604005.13908.21.camel@localhost.localdomain> --=-S+ayQEIQSlDJfafi41tz Content-Type: text/plain Content-Transfer-Encoding: 7bit On Wed, 2005-06-22 at 16:34 +0200, Gerardo Ballabio wrote: > May I ask you a few things: > > - is there a scripting command to turn on stereo? Let me answer a more general question: "Is there a scripting command for this or that?" Basically, xcrysden scripts are Tcl scripts: therein one can use the whole Tcl/Tk + all the Tcl-procedures of xcrysden. The "scripting::" namespace (interface) was created to facilitate some (say, the most common) operations. Therefore if one wants to achieve some speciality in the script: look at xcrysden Tcl-code and call the proper procedure with proper arguments (I know this can be very hard due to spaghetti nature of xcrysden code). To answer your particular question: you can turn the stereo mode on by adding the line: Style3D draw stereo > - how can I set properties from the "molecular surface settings" > window? E.g., solid surface with transparency? I couldn't find that > in the documentation. By looking in the code (files: menu.tcl, pseudoDen.tcl) I created small script that does the job (for demo see attached molsurf.tcl script). > - I've seen there's a scripting command to switch to fullscreen > display. However I haven't find how to do that in interactive mode, > is it possible? Yes, of course: see the http://www.xcrysden.org/doc/intro.html (section 1.3.1 Mouse events for display window). You need to double-click the left-mouse button to toggle the fullscreen display. > > And a couple of problems: > - When in fullscreen mode, if I open any window from the menus (e.g., > the exit dialog!), it is obscured by the main display window, which > stays always on top and I can't raise anything above it. I don't know > if it's a window manager thing (I run Gnome/Metacity). Apparently, there is a bad interaction between the Tk and the window manager (I have the same problems) when the fullscreen mode is on: I use fullscreen only for display, when I do something else, I rather maximize the main window. > - if I go fullscreen and then back in normal mode, right-clicking to > open the popup menu doesn't work any more. Instead I get an error > dialog saying "Error: bad window path name "%W"". Thanks for info. This is a bug. I will fix it. Regards, Tone --=-S+ayQEIQSlDJfafi41tz Content-Disposition: attachment; filename=molsurf.tcl Content-Type: text/x-tcl; name=molsurf.tcl; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit global env scripting::open --xsf $env(XCRYSDEN_TOPDIR)/examples/XSF_Files/2.xsf global check pDen # configuration options for molecular surface (look at # Tcl/pseudoDen.tcl for the meaning of individual items) set pDen(type) gauss set pDen(radius) cov set pDen(level) 1.0 set pDen(cutoff) 1.0 set pDen(colorscheme) atomic set pDen(drawstyle) wire set pDen(surfacetype) molsurf set pDen(resolution) 0.35 set pDen(transparent) 0 set pDen(shademodel) smooth set pDen(monocolor) {0.8 0.8 0.2} # the two lines below will turn on the "1st" molecular surface with # default settings set check(pseudoDens) 1 PseudoDensity # if after some time one whish to change something, then use: after 5000 ; # delay in ms # set new configuration options set pDen(resolution) 0.25 set pDen(transparent) 1 set pDen(colorscheme) mono set pDen(drawstyle) solid # load this new values: PseudoDenDefaults 0 ; # "0" is index for 1st mol-surf # update the mol-surf display: PseudoDenUpdateSurf 0 ; # "0" is index for 1st mol-surf --=-S+ayQEIQSlDJfafi41tz-- From xcrysden@democritos.it Thu Jun 30 21:01:39 2005 From: xcrysden@democritos.it (Chun Li ) Date: Thu, 30 Jun 2005 22:01:39 +0200 Subject: [xcrysden] the display of LDOS Message-ID: <000601c57dae$88033420$0d3a6986@gao.mf.mpg> Dear all, When I try to plot the isosurface of LDOS of hexagonal unit cell by reading the XSF file, the position of the isosurface is not consistent with that of the atoms. It seems that there exists a rotation angle (30 degree?) between the original unit cell and the "unit cell" of the isosurface. Is there anyone who used to encounter this kind of problems? Could you tell me how to solve it? Thanks a lot. Best regards. Chun Li From tone.kokalj@ijs.si Sat Jun 11 11:17:48 2005 From: tone.kokalj@ijs.si (Tone Kokalj) Date: Sat, 11 Jun 2005 12:17:48 +0200 (CEST) Subject: [xcrysden] mailing list test #1 Message-ID: <33273.213.253.65.52.1118485068.squirrel@webmail.ijs.si> Simply checking the mailing list. Test #1. From silviu@Princeton.EDU Fri Jun 17 19:12:17 2005 From: silviu@Princeton.EDU (Silviu Zilberman) Date: Fri, 17 Jun 2005 14:12:17 -0400 Subject: [xcrysden] negative isovalue Message-ID: <42B31281.9000701@Princeton.EDU> Hello Tone, Thank you for a great software and for putting up this mailing list! I have a question related to the meaning of the "isovalue" used in density plots. I have molecular orbitals, calculated at gamma-point using PWSCF. I generated xsf files for |psi|^2 that preserve the sign, and in particular one of the orbitals have a maximal value of 0.000065 and minimal value of -0.270350, i.e. a negative sign of the orbital. When I specify isovalue of -0.001, would it enclose the negative part of the density (rho<-0.001) or the positive part (rho>-0.001)? (I hope I made myself clear). I know I can just plot |psi|^2 without preserving the sign, but it's more convenient for batch processing to keep it. Thanks, Silviu. From xcrysden@democritos.it Fri Jun 17 22:42:25 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 17 Jun 2005 23:42:25 +0200 (CEST) Subject: [xcrysden] negative isovalue Message-ID: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> > Hello Tone, > > Thank you for a great software and for putting up this mailing list! Thanks! As for the mailing list, we should really thank Democritos (http://www.democritos.it/) for hosting the mailing list. > I have a question related to the meaning of the "isovalue" used in > density plots. I have molecular orbitals, calculated at gamma-point > using PWSCF. I generated xsf files for |psi|^2 that preserve the sign, > and in particular one of the orbitals have a maximal value of 0.000065 > and minimal value of -0.270350, i.e. a negative sign of the orbital. > > When I specify isovalue of -0.001, would it enclose the negative part of > the density (rho<-0.001) or the positive part (rho>-0.001)? (I hope I > made myself clear). If I undesrtand you right, than you want to plot the isosurface: in this case the isovalue of -0.001 will plot the isosurface with that particular value. I've never used the sign option of the PWscf, but I guess in this case the sign() * |psi|^2 is written on the file, so the above stated holds. Regards, Tone From xcrysden@democritos.it Fri Jun 17 22:51:52 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 17 Jun 2005 23:51:52 +0200 (CEST) Subject: [xcrysden] XSF & DataGrid problem Message-ID: <34229.213.253.65.52.1119045112.squirrel@webmail.ijs.si> Hello everybody! This message might be relevant to all xcrysden v-1.4 users: Recently I received several emails about the XSF & Data-Grid problem, namely: the "Tools->Data Grid" menu is disabled in v-1.4 even when XSF file contains the Data Grid (applies to periodic structures only). This is a know bug, and exists only in version 1.4 (due to a recent upgrade of XSF reading routine). I apologise for the inconvinience, however, the problem is fixed in v-1.4.1 that is availeble on the xcrysden web page. Regards, Tone From xcrysden@democritos.it Fri Jun 17 23:20:53 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Fri, 17 Jun 2005 15:20:53 -0700 (PDT) Subject: [xcrysden] Fermi surface In-Reply-To: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> Message-ID: <20050617222053.55582.qmail@web60317.mail.yahoo.com> Hi Tone, I would like to note that now I am sure about the procedure for the Fermi surface construction using PWSCF. I did it for Simple cubic, FCC, BCC and HCP structures, including even MgB2. The last I compared with the picture on XCrysDen web-site. So, thanks a lot! Best regards, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Fri Jun 17 23:57:52 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Fri, 17 Jun 2005 15:57:52 -0700 (PDT) Subject: [xcrysden] Fermi surface In-Reply-To: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> Message-ID: <20050617225753.68181.qmail@web60324.mail.yahoo.com> Hi Tone, I did also band-by-band analysis for MgB2 for a wedge of the Brillouin zone and it looks identical to those published by Cohen&Louie in Nature and Kortus et al. in PRL (2001). Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Sat Jun 18 22:41:47 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Sat, 18 Jun 2005 23:41:47 +0200 (CEST) Subject: [xcrysden] Fermi surface In-Reply-To: <20050617222053.55582.qmail@web60317.mail.yahoo.com> References: <34226.213.253.65.52.1119044545.squirrel@webmail.ijs.si> <20050617222053.55582.qmail@web60317.mail.yahoo.com> Message-ID: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> > Hi Tone, > > I would like to note that now I am sure about the > procedure for the Fermi surface construction using > PWSCF. I did it for Simple cubic, FCC, BCC and HCP > structures, including even MgB2. The last I compared > with the picture on XCrysDen web-site. This is very good. I guess many other PWscf users will be interested in this feature. Best regards, Tone From xcrysden@democritos.it Mon Jun 20 14:45:55 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 06:45:55 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> Message-ID: <20050620134555.90945.qmail@web60311.mail.yahoo.com> Dear Tone, Now I try to plot the FS for a face centered orthorhombic (FCO) structure. Unexpectedly, on screen I have got HCP structure. I mean getting basis vectors for FCO lattice XCrysDen plots Brillouin zone for HCP. As fas as I remember it should be a little bit different and depends on the c/a ratio. Best regards, Eyvaz. ____________________________________________________ Yahoo! Sports Rekindle the Rivalries. Sign up for Fantasy Football http://football.fantasysports.yahoo.com From xcrysden@democritos.it Mon Jun 20 14:59:25 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 06:59:25 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34290.213.253.65.52.1119130907.squirrel@webmail.ijs.si> Message-ID: <20050620135925.91956.qmail@web60320.mail.yahoo.com> Sorry, I have mistaken. It was base centered orthorhombic lattice. Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Mon Jun 20 15:13:09 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 20 Jun 2005 16:13:09 +0200 Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <20050620134555.90945.qmail@web60311.mail.yahoo.com> References: <20050620134555.90945.qmail@web60311.mail.yahoo.com> Message-ID: <1119276789.31942.23.camel@localhost.localdomain> On Mon, 2005-06-20 at 06:45 -0700, Eyvaz Isaev wrote: > Dear Tone, > > Now I try to plot the FS for a face centered > orthorhombic (FCO) structure. Unexpectedly, on > screen I have got HCP structure. I mean getting basis > vectors for FCO lattice XCrysDen plots Brillouin zone > for HCP. > As fas as I remember it should be a little bit > different and depends on the c/a ratio. I would be very much surprised that xcrysden did a wrong job here. Namely, the algorithm for the Brillouin-zone (BZ) construction is general (it does not know about the lattice-types). It merely takes the primitive reciprocal lattice vectors (whatever they are) and generates the BZ. I am not familiar with the FCO lattice type (hence this is possibly stupid(wrong) argument): the convetional FCO cell has orthogonal lattice vectors, but the corresponding primitive vectors are not orthogonal. Maybe your b/a and c/a ratios are such that the primitve lattice vectors are close to those of HCP. Can you check this point. If you really thinks there is a bug, please send me this particular example. Regards, Tone From xcrysden@democritos.it Mon Jun 20 21:32:06 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Mon, 20 Jun 2005 13:32:06 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <1119276789.31942.23.camel@localhost.localdomain> Message-ID: <20050620203206.7155.qmail@web60312.mail.yahoo.com> --0-1626196738-1119299526=:110 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Id: Content-Disposition: inline Dear Tone, b/a and c/a in my calculations are far from those for HCP structure. I have attached my input file for scf-calculation and header file for BXSF-format. FS for a band using standard reciprocal vectors is also presented (please have a look at attached jpg-file). Basis vectors BCO (nbrav=9) lattice read from INPUT_PW a/2 b/2 0 -a/2 b/2 0 0 0 c and so basis vectors in the reciprocal space are 1 1/(b/a) 0 -1 1/(b/a) 0 0 0 1/(c/a) It would be great if you can fix this problem. Bests, Eyvaz. > I am not familiar with the FCO lattice type (hence > this is possibly > stupid(wrong) argument): the convetional FCO cell > has orthogonal lattice > vectors, but the corresponding primitive vectors are > not orthogonal. > Maybe your b/a and c/a ratios are such that the > primitve lattice vectors > are close to those of HCP. Can you check this point. > If you really > thinks there is a bug, please send me this > particular example. > > Regards, Tone > > _______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > ____________________________________________________ Yahoo! Sports Rekindle the Rivalries. 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21 Jun 2005 00:09:19 +0200 (CEST) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <20050620203206.7155.qmail@web60312.mail.yahoo.com> References: <1119276789.31942.23.camel@localhost.localdomain> <20050620203206.7155.qmail@web60312.mail.yahoo.com> Message-ID: <34976.213.253.65.52.1119305359.squirrel@webmail.ijs.si> ------=_20050621000919_92808 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit > Dear Tone, > > b/a and c/a in my calculations are far from those for > HCP structure. On the contrary, your lattice vectors are very compatible to those for hexagonal structure. Your primitive lattice vectors (in ANGSTROMS) are: PRIMVEC 1.3070671900 2.3643091383 0.0000000000 -1.3070671900 2.3643091383 0.0000000000 0.0000000000 0.0000000000 2.9142197535 These are indeed as you indicated: > Basis vectors BCO (nbrav=9) lattice read from INPUT_PW > > a/2 b/2 0 > -a/2 b/2 0 > 0 0 c But look at above numbers: the angle between a and b vectors is 122.1 deg (57.9 deg), while the other angle is 90 deg. This is quite close to hexagonal lattice. The primitive reciprocal vectors are (ANGSTROMS^-1): RECIP-PRIMVEC 0.3825358052 0.2114782674 0.0000000000 -0.3825358052 0.2114782674 0.0000000000 0.0000000000 0.0000000000 0.3431450216 These are again as you indicated: > and so basis vectors in the reciprocal space are > 1 1/(b/a) 0 > -1 1/(b/a) 0 > 0 0 1/(c/a) > Indeed, the BZ for this vectors will be very close to that of hexagonal structure. As you can see from the top side figure (bz.png), there is a hexagon, but with the angles 118.9 and 122.1 deg!!! What is strange with your data is your structure: the side view (struct-side.png) reveals an awkward structure with very close inter-atomic distance between the two Cu atoms: is this really the right structure? On the other hand, if you compare the figures struct-top.png and bz.png, you will notice they are compatible. 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F1100UUXXXTRRRdddNFFF1100UUXXXTRRRdddNFFF1100UUXXXTRRRdddNFFF1100UUXU+D/B+tz 6yyPC9aMAAAAHnRFWHRjb21tZW50AENyZWF0b3I6OlhDUlNZREVOLTAueAo2F+HOAAAAAElFTkSu QmCC ------=_20050621000919_92808-- From xcrysden@democritos.it Tue Jun 21 20:19:14 2005 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Tue, 21 Jun 2005 12:19:14 -0700 (PDT) Subject: [xcrysden] Fermi surface for FCO In-Reply-To: <34976.213.253.65.52.1119305359.squirrel@webmail.ijs.si> Message-ID: <20050621191914.68879.qmail@web60318.mail.yahoo.com> Dear Tone, Thanks for your explanation. Actually, I have checked BZ for base centered orthorhombic lattice and it looks like BZ for HCP structure, but with different symmetry points, and probably, with inequal hexagon sides. Yes, sure, I checked it according Bradly&Cracknell's textbook (p.98). Now I am completly agree with you, and glad that XCrysDen works properly. Best regards, Eyvaz. --- Tone Kokalj wrote: > > Dear Tone, > > > > b/a and c/a in my calculations are far from those > for > > HCP structure. > > On the contrary, your lattice vectors are very > compatible to those for > hexagonal structure. Your primitive lattice vectors > (in ANGSTROMS) are: > > PRIMVEC > 1.3070671900 2.3643091383 0.0000000000 > -1.3070671900 2.3643091383 0.0000000000 > 0.0000000000 0.0000000000 2.9142197535 > > These are indeed as you indicated: > > > Basis vectors BCO (nbrav=9) lattice read from > INPUT_PW > > > > a/2 b/2 0 > > -a/2 b/2 0 > > 0 0 c > > But look at above numbers: the angle between a and b > vectors is 122.1 > deg (57.9 deg), while the other angle is 90 deg. > This is quite close > to hexagonal lattice. > > The primitive reciprocal vectors are (ANGSTROMS^-1): > > RECIP-PRIMVEC > 0.3825358052 0.2114782674 0.0000000000 > -0.3825358052 0.2114782674 0.0000000000 > 0.0000000000 0.0000000000 0.3431450216 > > These are again as you indicated: > > > > and so basis vectors in the reciprocal space are > > 1 1/(b/a) 0 > > -1 1/(b/a) 0 > > 0 0 1/(c/a) > > > > Indeed, the BZ for this vectors will be very close > to that of > hexagonal structure. As you can see from the top > side figure (bz.png), > there is a hexagon, but with the angles 118.9 and > 122.1 deg!!! > > What is strange with your data is your structure: > the side view > (struct-side.png) reveals an awkward structure with > very close > inter-atomic distance between the two Cu atoms: is > this really the > right structure? > > On the other hand, if you compare the figures > struct-top.png and > bz.png, you will notice they are compatible. > > Best regards, Tone > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Wed Jun 22 08:22:15 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 22 Jun 2005 09:22:15 +0200 Subject: [xcrysden] labeling the atoms Message-ID: <1119424935.6316.16.camel@localhost.localdomain> > -------- Forwarded Message -------- > From: Raghani Pushpa > To: Tone Kokalj > Subject: No Subject > Date: Sat, 18 Jun 2005 15:22:22 +0200 (CEST) > > i have a question: in xcrysden, is there a way of labeling the atoms by > their number (not the atomic number, the sequencial number acc. to which > the atomic positions are defined in the i/p file)? Yes there is: you have to display only the reference cell (no replication), and you should use the "Display->Unit of repetition->Translation asymmetric unit". Then you click on AtomInfo button on the bottom-left of the xcrysden main window, and click on the desired atom. The number under the ID label, is your requested information. Regards, Tone From xcrysden@democritos.it Wed Jun 22 09:24:36 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 22 Jun 2005 10:24:36 +0200 Subject: [xcrysden] [Fwd: Re: XCrysDen stereo] Message-ID: <1119428676.6316.60.camel@localhost.localdomain> -------- Forwarded Message -------- From: Tone Kokalj Reply-To: tone.kokalj@ijs.si To: Gerardo Ballabio Subject: Re: XCrysDen stereo Date: Wed, 22 Jun 2005 09:12:11 +0200 On Mon, 2005-06-20 at 18:33 +0200, Gerardo Ballabio wrote: > > > We'd like to add XCrysDen to the list of demo applications that we > show to visitors of our theatre. To that purpose, it would be very > useful if we could build a list of "commands" (for example, load > specified AXSF file, enable stereo, run animation) to be executed > non-interactively by XCrysDen, so that we could setup an "automatic" > demo that runs without user intervention. Is it possible to do that? Sure, there is a scripting feature. See examples/Scripting/ directory of the package. Therein are several simple examples. About the scripting documentation: there is "xcrysden scripting HOWTO" available on: http://www.xcrysden.org/doc/scripting.html Regards, tone From xcrysden@democritos.it Fri Jun 24 10:06:45 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 24 Jun 2005 11:06:45 +0200 Subject: [xcrysden] Re: XCrysDen stereo In-Reply-To: <1119450863l.23207l.0l@nb-ballabio.cineca.it> References: <1117634329.7113.42.camel@localhost.localdomain> <1119285210l.6909l.0l@nb-ballabio.cineca.it> <1119424331.6316.9.camel@localhost.localdomain> <1119450863l.23207l.0l@nb-ballabio.cineca.it> Message-ID: <1119604005.13908.21.camel@localhost.localdomain> --=-S+ayQEIQSlDJfafi41tz Content-Type: text/plain Content-Transfer-Encoding: 7bit On Wed, 2005-06-22 at 16:34 +0200, Gerardo Ballabio wrote: > May I ask you a few things: > > - is there a scripting command to turn on stereo? Let me answer a more general question: "Is there a scripting command for this or that?" Basically, xcrysden scripts are Tcl scripts: therein one can use the whole Tcl/Tk + all the Tcl-procedures of xcrysden. The "scripting::" namespace (interface) was created to facilitate some (say, the most common) operations. Therefore if one wants to achieve some speciality in the script: look at xcrysden Tcl-code and call the proper procedure with proper arguments (I know this can be very hard due to spaghetti nature of xcrysden code). To answer your particular question: you can turn the stereo mode on by adding the line: Style3D draw stereo > - how can I set properties from the "molecular surface settings" > window? E.g., solid surface with transparency? I couldn't find that > in the documentation. By looking in the code (files: menu.tcl, pseudoDen.tcl) I created small script that does the job (for demo see attached molsurf.tcl script). > - I've seen there's a scripting command to switch to fullscreen > display. However I haven't find how to do that in interactive mode, > is it possible? Yes, of course: see the http://www.xcrysden.org/doc/intro.html (section 1.3.1 Mouse events for display window). You need to double-click the left-mouse button to toggle the fullscreen display. > > And a couple of problems: > - When in fullscreen mode, if I open any window from the menus (e.g., > the exit dialog!), it is obscured by the main display window, which > stays always on top and I can't raise anything above it. I don't know > if it's a window manager thing (I run Gnome/Metacity). Apparently, there is a bad interaction between the Tk and the window manager (I have the same problems) when the fullscreen mode is on: I use fullscreen only for display, when I do something else, I rather maximize the main window. > - if I go fullscreen and then back in normal mode, right-clicking to > open the popup menu doesn't work any more. Instead I get an error > dialog saying "Error: bad window path name "%W"". Thanks for info. This is a bug. I will fix it. Regards, Tone --=-S+ayQEIQSlDJfafi41tz Content-Disposition: attachment; filename=molsurf.tcl Content-Type: text/x-tcl; name=molsurf.tcl; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit global env scripting::open --xsf $env(XCRYSDEN_TOPDIR)/examples/XSF_Files/2.xsf global check pDen # configuration options for molecular surface (look at # Tcl/pseudoDen.tcl for the meaning of individual items) set pDen(type) gauss set pDen(radius) cov set pDen(level) 1.0 set pDen(cutoff) 1.0 set pDen(colorscheme) atomic set pDen(drawstyle) wire set pDen(surfacetype) molsurf set pDen(resolution) 0.35 set pDen(transparent) 0 set pDen(shademodel) smooth set pDen(monocolor) {0.8 0.8 0.2} # the two lines below will turn on the "1st" molecular surface with # default settings set check(pseudoDens) 1 PseudoDensity # if after some time one whish to change something, then use: after 5000 ; # delay in ms # set new configuration options set pDen(resolution) 0.25 set pDen(transparent) 1 set pDen(colorscheme) mono set pDen(drawstyle) solid # load this new values: PseudoDenDefaults 0 ; # "0" is index for 1st mol-surf # update the mol-surf display: PseudoDenUpdateSurf 0 ; # "0" is index for 1st mol-surf --=-S+ayQEIQSlDJfafi41tz-- From xcrysden@democritos.it Thu Jun 30 21:01:39 2005 From: xcrysden@democritos.it (Chun Li ) Date: Thu, 30 Jun 2005 22:01:39 +0200 Subject: [xcrysden] the display of LDOS Message-ID: <000601c57dae$88033420$0d3a6986@gao.mf.mpg> Dear all, When I try to plot the isosurface of LDOS of hexagonal unit cell by reading the XSF file, the position of the isosurface is not consistent with that of the atoms. It seems that there exists a rotation angle (30 degree?) between the original unit cell and the "unit cell" of the isosurface. Is there anyone who used to encounter this kind of problems? Could you tell me how to solve it? Thanks a lot. Best regards. Chun Li