[Wien] about the structure

[Jorissen Kevin]

1./  If you know what you are doing, you can choose not to accept some changes of the initialization.  Eg, in your case, I might run x nn and x symmetry and each time copy the new struct-file, but choose not to listen to sgroup (which is probably responsible for the changes in your structure).
However, you should be sure that you're doing things right, and that your approach really makes sense.
2./ Depends on the material.  Is it expected to have so?  Magnetism?  Which elements?  Of course, it never hurts to do a calculation and check.
3./ Did you also increase the emax in case.in1?  Elnes needs to have electronic structure as input, and this was determined in lapw1.  You can get elnes only up to the energy limit in lapw1.
The web browser gives you the possibility to rerun lapw1 and lapw2 -qtl to include higher energy unoccupied states (which are not calculated for the SCF cycle, since they do not contribute to the density and the potential and would be only a waste of time).
 
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens lu wei
Verzonden: vr 22-10-2004 4:18
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] about the structure


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:    



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