[Wien] large deviation of atomic volume in BiNi compound

[Tomas Kana]

Dear Martin and Gerhard, 

Thank you for your suggestions. Gerhard, thank you for mentioning this 


experimental work. Will you please send me the pdf 


of the article? I do not have access to it. 

Regarding Martin's questions: 

I tried to include magnetism 

of the constituents by performing spin polarized calculations, too, 

but the equilbrium volume was the same. The forces within the hexagonal unit
cell 

were not given in case.scf (I think there was too much symmetry operations).

However, I recently tried to express the hexagonal unit cell in a 
orthorhombic base 

and cancel the symmetry operations by using inequivalent atoms 

(I send the structure file in attachment). The volume was still wrong but 

I know the values of the forces. For the experimental 

atomic volume they were at most 0.84 mRy/a.u. 

With best regards 

Tomas Kana 




"Since you ask for ideas and without really looking at the problem: 
Assuming that the experimental numbers are correct, is this a room 
temperature structure? The calculations are, of course, ground state 
zero Kelvin, so things might go south if there is a phase transition 
somewhere. Considering the elements you deal with maybe magnetic? What 
are the forces in your calculations?

Good luck,

Martin




"
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BiNi ortho
P   LATTICE,NONEQUIV.ATOMS:  6 10 P2/m                                         
MODE OF CALC=RELA unit=bohr                                                    
 13.350982 10.127043  7.708193 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000                               
          MULT= 1          ISPLIT= 8                                           
Bi1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
ATOM  -2: X=0.83333333 Y=0.25000000 Z=0.50000000                               
          MULT= 2          ISPLIT= 8                                           
      -2: X=0.16666667 Y=0.75000000 Z=0.50000000                               
Ni1        NPT=  781  R0=0.00005000 RMT=    2.2000   Z: 28.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
ATOM  -3: X=0.66666667 Y=0.75000000 Z=0.00000000                               
          MULT= 2          ISPLIT= 8                                           
      -3: X=0.33333333 Y=0.25000000 Z=0.00000000                               
Ni2        NPT=  781  R0=0.00005000 RMT=    2.2000   Z: 28.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
ATOM  -4: X=0.00000000 Y=0.50000000 Z=0.00000000                               
          MULT= 1          ISPLIT= 8                                           
Bi2        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
ATOM  -5: X=0.50000000 Y=0.00000000 Z=0.50000000                               
          MULT= 1          ISPLIT= 8                                           
Bi3        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
ATOM  -6: X=0.50000000 Y=0.50000000 Z=0.50000000                               
          MULT= 1          ISPLIT= 8                                           
Bi4        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
   4      NUMBER OF SYMMETRY OPERATIONS                                        
 1 0 0 0.00000000                                                              
 0 1 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
       1                                                                       
-1 0 0 0.00000000                                                              
 0-1 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
       2                                                                       
-1 0 0 0.00000000                                                              
 0-1 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
       3                                                                       
 1 0 0 0.00000000                                                              
 0 1 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
       4