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["程迎春" <watermall@126.com>]

Dear Professor Zwanziger，
       Thank you for your help.
       This structure is also CaLi2 and I use the *.FHI LDA psp. Actually, I 
have use Materials Studio to build CaLi2, and I get the entries in the *.cell 
file.  There are 12 atoms in the primitive cell, so I convert the *.cell file 
to meet Abinit's cystal building needs.  In your input, there are only three 
atoms. I tried to run scf caulculation from your input file, and I find that 
abinit convert the cystal system to :
     acell    1.1844803351E+01  1.1844803351E+01  1.9311111271E+01 Bohr
     rprim    1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
             -5.0000000000E-01  8.6602540378E-01  0.0000000000E+00
              0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
      xred    3.3333333333E-01  6.6666666667E-01  6.2700000000E-02
              0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              1.6700000000E-01  3.3400000000E-01  2.5000000000E-01
              6.6666666667E-01  3.3333333333E-01  5.6270000000E-01
              0.0000000000E+00  0.0000000000E+00  5.0000000000E-01
              8.3300000000E-01  1.6700000000E-01  7.5000000000E-01
              3.3400000000E-01  1.6700000000E-01  7.5000000000E-01
              6.6600000000E-01  8.3300000000E-01  2.5000000000E-01
              1.6700000000E-01  8.3300000000E-01  2.5000000000E-01
              8.3300000000E-01  6.6600000000E-01  7.5000000000E-01
              6.6666666667E-01  3.3333333333E-01  9.3730000000E-01
              3.3333333333E-01  6.6666666667E-01  4.3730000000E-01
I am a little confused about this result.  Indeed, abinit convert your input 
correctly for it can actually find 12 atoms in the primitive cell. But I have 
some questions about ABINT cystal build system:
1.  If I optimize the cystal structure under pressure, and      finally I 
will got the "12 atom" entries, HOW to convert "12 atom" input to "3 atom" 
input?
2.  If I want to calculate Phonon band structure,  can I use "3 atom" entries 
in the input file? 

Thank you in advance.


　　　　　　　　
                                Sincerely Yours，        

　　　　　　　　  CHENG Yingchun