[Wien] about the structure

[lu wei]

Dear all;
      I want to test Y-TiAl. So I build a L10 structure as below, but when I finished the init_lapw. It always change L10 into B2 structure. When I test a simple structure FCC Cu. It also change into B2 structure. I want to know how to keep the structure that I wanted.
      2. When I should think about  spin-obital calculation.
      3.When I test ELNES, I change EMAX, but I found there was nothing change in the result at the higher energy, for example When the EMAX is 30, the ELNES energy reach 5ev, I changed the EMAX  50, The ELNES energy is same as before.Why? I know that the ELNES spectrum will span  several decads ev( eg. Ti from 460ev to 480 span about 20 ev) in experiment.
       As a beginner, any suggestions will be welcome. Thank you in advance!
yours
  lu
TiAl
P   LATTICE,NONEQUIV. ATOMS: 2                              
MODE OF CALC=RELA
  7.553238  7.553238  7.710086 90.000000 90.000000 90.000000
Atom= -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
Atom= -1: X=0.50000000 Y=0.50000000 Z=0.00000000
Ti         NPT=  781  R0=0.000010000 RMT=    2.0000   Z: 22.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
Atom= -2: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
Atom= -2: X=0.00000000 Y=0.50000000 Z=0.50000000
Al         NPT=  781  R0=0.000010000 RMT=    2.0000   Z: 13.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0 SYMMETRY OPERATIONS:    



---------------------------------
Do You Yahoo!?
150万曲MP3疯狂搜，带您闯入音乐殿堂
美女明星应有尽有，搜遍美图、艳图和酷图
1G就是1000兆，雅虎电邮自助扩容！
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041022/201c58c0/attachment.html