[Wien] graphene
hi every body, I am running wien version 2009 on a machine of type yyy with operating system linux redhat, fortran compiler ifort and math libraries mkl. I am working on graphene, with wien2k. before this I did worked with siesta which worked with psodo potential and I got the exact results. but by Wien I have some problems in my results. Graphene have zero gap but Wien results doesn`t show it. Can any body helps me. I am using this struct graphene CXY LATTICE,NONEQUIV.ATOMS: 1 65 Cmmm RELA 4.667625 8.084564 37.83124690.00 90.00 90.00 ATOM -1: X=0.5000 Y=0.16665000 Z=0. MULT= 2 ISPLIT= 8 -1: X=0.5000 Y=0.83335000 Z=0. C 1NPT= 781 R0=0.0001 RMT=1.3100 Z: 6.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 1 0 0 0. 0-1 0 0. 0 0-1 0. 4 -1 0 0 0. 0-1 0 0. 0 0-1 0. 5 1 0 0 0. 0 1 0 0. 0 0-1 0. 6 1 0 0 0. 0-1 0 0. 0 0 1 0. 7 -1 0 0 0. 0 1 0 0. 0 0 1 0. 8 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110626/6e3c33b0/attachment.htm>
[Wien] How do I set monoclinic angle beta to monoclinic angle gama
interchange b and c interchange y and z use same beta value for gamma no change in space group last O atom have a -ve x-co-ordinate; add 1 to it. - basak 2011/6/26 bs bs > hello > I work with wien2k_09 > I work on beta Ga2O3.it is monoclinic and it's crystal data is > C2/m > a=12.214 A > b=3.0371 A > c=5.7981 A > beta=103.83 > x y z > Ga 0.09050 0 0.7946 > Ga 0.15866 0.5 0.31402 > O 0.1645 0 0.1098 > O0.1733 0 0.5632 > O-0.00410.50.2566 > AND WE KNOW > > Only settings with a monoclinic angle gamma (B-setting, or in WIEN-terms a > CXZ lattice) are allowed > > BUT I dont how do I change monoclinic beta to monoclinic gama > > must I replace only a,b,c or a,b,c,and x,y,z? > > must I change C2/M? > > please guide me > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110626/b9128d56/attachment.htm>
[Wien] pabdelra...@gmail.com
Neither create_struct.job nor leer_fr.x are part of the WIEN2k distribution. This must be a local extension. Am 24.06.2011 20:13, schrieb Patricia Abdel Rahim: > When I do the graphics power depending on the c/a for structure wurtzite get > the following error de compliation in /usr/local/utilidades/wien/leer_gr.x > > when performing create_struct.job > > I am using WIEN2k_10.1and Fedora 12, compiled Wien2k with the intel > > Could you please help me to understand and fix this? any help/orientation is > highly appreciated. > Best regards / Cordialmente, > -- > Patricia Abdel Rahim > Universidad Nacional de Colombia > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] How do I set monoclinic angle beta to monoclinic angle gama
hello I work with wien2k_09 I work on beta Ga2O3.it is monoclinic and it's crystal data is C2/m a=12.214 A b=3.0371 A c=5.7981 A beta=103.83 x y z Ga 0.09050 0 0.7946 Ga 0.15866 0.5 0.31402 O 0.1645 0 0.1098 O0.1733 0 0.5632 O-0.00410.50.2566 AND WE KNOW Only settings with a monoclinic angle gamma (B-setting, or in WIEN-terms a CXZ lattice) are allowed BUT I dont how do I change monoclinic beta to monoclinic gama must I replace only a,b,c or a,b,c,and x,y,z? must I change C2/M? please guide me -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110626/65cb7bb4/attachment.htm>
