From ppiquini at gmail.com Mon Nov 17 14:18:53 2008 From: ppiquini at gmail.com (Paulo Cesar Piquini) Date: Mon, 17 Nov 2008 11:18:53 -0200 Subject: [xcrysden] trying to see fort.9 from Crystal06 Message-ID: Hi, I have the Crystal06 code and I installed the XCrySDen-pre1.5bbin-semishared in my machine running Linux/Ubuntu 8.10. I can generate Crystal input files and see them. They are OK. However, I got a fort.9 file and tried to see the results using XCrysDen. The error message appears as below "~/xcrys_tmp/xc_11838/xc_struc.11838" does not exists !!! This file really does not exist in the specified directory. What should I do?? Thanks Paulo Piquini -- Paulo Cesar Piquini Departamento de F?sica Universidade Federal de Santa Maria 97105-900 Santa Maria, RS Brasil Fax: 55 55 3220-8032 e-mail: ppiquini at gmail.com; ppiquini at smail.ufsm.br http://w3.ufsm.br/piquini http://www.flickr.com/photos/10297556 at N02/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20081117/702e30c5/attachment.htm From hoesch at esrf.fr Mon Nov 17 15:07:40 2008 From: hoesch at esrf.fr (Moritz Hoesch) Date: Mon, 17 Nov 2008 15:07:40 +0100 Subject: [xcrysden] [Wien] xcrysden bug of Wien2k FS calculation ?? In-Reply-To: References: Message-ID: <49217AAC.3010801@esrf.fr> Hi ???, sorry for the late answer. This is probably a problem of xcrysden. It uses a very old-fashioned way of giving the k-list to lapw1 by inserting it into the case.in1 file. When I use XCrySDen-1.4.1 with Wien2k07, it always fails to calculate the right Fermi level (x lapw2 -fermi). Sometimes putting in the right Fermi level works (look it up in 'case.scf' or 'analyze case.scf :FER'). Sometimes even this doesn't work. Xcrysden was still working correctly with Wien2k05, so when I really need it I roll back to that version. Hope this helps, if not, write to Tone Kokallj and see if he can help. It would be nice for all of us working with Fermi surfaces. If I want to calculate Fermi surfaces and in particular two-dimensional cuts that are most interesting to determine the Fermi wave vectors precisely, I generate a k-point mesh in a plane in momentum space. The I copy this k-point list to the file case.klist_band. I pass it through x lapw1 -band, x spaghetti -band (after editing the case.insp file). Then I read in the case.spaghetti_ene file by some plotting software (in my case matlab) and plot the E_B=0 contour of all or selected bands on the plane. In principle I don't need spaghetti, but I like the convenient output file. Good luck Moritz ??? wrote: > Dear all: > > > today I found a big mistake when using *xcrysden *to get the Fermi > surface of MgB2*,* > which* *was extensively investigated in past years. The calculatd band > structure and DOS > are in excellent agreement with those reported in previous papaers. > After finishing > the SCF calculation, I tried to use the interface tool -render fermi > surface- for WIEN2k in Xcrysden > to get the corresponding Fermi surface(FS), however, the FS showed big > difference from that in literatures. > > I also tried the examples of Na and found that its FS deviated from > spherical FS, > and the FS of Al also presented big difference from that reported > before. The similar situation occured > for LaOFeP. > > Finally, I tred to get FS through SKW interpolation method (W. E. > Pickett et.al. Phys. Rev. B 38,2721 (1988)),which only used the > eigenvalues of irreducible k points from lapw1.Then the calculated FS > was just excellent,almost a spherical FS. > > The FS of Al through this method was also very satisfactory through > the SKW method. > > now I am using WIEN2k_07_12_14, and the xcrysden is XCrySDen-1.4.1. > > Did anyone encounter the same siutation? or perhaps I was just my fault? > > Any suggestion is greatly appreciated ! > > > Wenmei . > > > ------------------------------------------------------------------------ > ?????MSN?????????? ????? > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- --------------------------------------------- Moritz Hoesch Tel. +33 476 88 22 97 postdoc ID28 Fax. +33 476 88 29 04 (postal address) ESRF 6 rue Jules Horowitz BP220 38043 Grenoble Cedex FRANCE From tone.kokalj at ijs.si Tue Nov 18 15:26:39 2008 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 18 Nov 2008 15:26:39 +0100 Subject: [xcrysden] trying to see fort.9 from Crystal06 In-Reply-To: References: Message-ID: <1227018399.23917.18.camel@walk.ijs.si> On Mon, 2008-11-17 at 11:18 -0200, Paulo Cesar Piquini wrote: > Hi, > > I have the Crystal06 code and I installed the > XCrySDen-pre1.5bbin-semishared in my machine running Linux/Ubuntu > 8.10. > I can generate Crystal input files and see them. They are OK. > However, I got a fort.9 file and tried to see the results using > XCrysDen. The error message appears as below > > "~/xcrys_tmp/xc_11838/xc_struc.11838" does not exists !!! > > This file really does not exist in the specified directory. What > should I do?? The info is not sufficient to help. Could you email your fort.9 file? Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) From tone.kokalj at ijs.si Tue Nov 18 15:34:45 2008 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 18 Nov 2008 15:34:45 +0100 Subject: [xcrysden] [Wien] xcrysden bug of Wien2k FS calculation ?? In-Reply-To: <49217AAC.3010801@esrf.fr> References: <49217AAC.3010801@esrf.fr> Message-ID: <1227018885.23917.26.camel@walk.ijs.si> On Mon, 2008-11-17 at 15:07 +0100, Moritz Hoesch wrote: > Hi ???, > > sorry for the late answer. This is probably a problem of xcrysden. It > uses a very old-fashioned way of giving the k-list to lapw1 by inserting > it into the case.in1 file. When I use XCrySDen-1.4.1 with Wien2k07, it > always fails to calculate the right Fermi level (x lapw2 -fermi). > Sometimes putting in the right Fermi level works (look it up in > 'case.scf' or 'analyze case.scf :FER'). Sometimes even this doesn't > work. Xcrysden was still working correctly with Wien2k05, so when I > really need it I roll back to that version. This part of xcrysden code was done for the Wien97, and as apparent from your message, it worked OK up to Wien2k05. The problem is that I didn't use Wien for quite long time. If somebody can give me a description of what should be changed (i.e. what is the new recipe for giving the k-list and calculating the Fermi level) I can adopt the program accordingly. Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)