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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,
Notice that I may be mistaking terribly, yet here are my opinions on your question :

Any way is perfectly reliable (for as much as I know) and perfectly trustable as long as you trust your sources and yourself. 
Yet I feel the article you use is wrong:
- The atomic positions they give for the M structure is not compatible with the space group they claim : I 2
- It also do not seems compatible with the space group you choose (Yet I haven't made the full checking) ( C 2 )

So you have to decide wether you trust their atomic positions or their space group info for the M structure. If I had to choose I would rely on the atomic positions since the space group I2 do not exist (for as much as I know). 
If you haven't done any  error in your atomic postions by hand I advise you to choose them. Abinit will tell you if the structure is stable or not...

Regards

PMA

2008/3/27 <xiangsitian@163.com>:

Dear Anglade,

     I read atoms coordinate by hand. The atoms coordinate are as follows:

0.000000   0.476000   0.000000 #Y 
0.500000   0.976000   0.500000  
0.500000   0.238000   0.000000  
1.000000   0.738000   0.500000 

0.000000   0.000000   0.000000  #Ta  

0.500000   0.500000   0.500000  
0.000000   0.214000   0.500000  
0.500000   0.714000   1.000000
0.181800   0.900000   0.245800 #O
0.818200   0.900000   0.754200
0.312800   0.830000   0.753800
0.687200   0.830000   0.246200
0.242500   0.650000   0.183600 
0.757500   0.650000   0.816400
0.253100   0.508000   0.692300 
0.746900   0.508000   0.307700
0.318200   0.400000   0.254200
0.681800   0.400000   0.745800
0.187200   0.330000   0.746200
0.812800   0.330000   0.253800       
0.257500   0.150000   0.316400
0.742500   0.150000   0.683600
0.246900   0.008000   0.807700 
0.753100   0.008000   0.192300

And there is another way to generate xred. The input file is as follows:

natom 24

chkprim o

spgroup 5

natrd 8

xred

0 0.476 0  #Y

0.5 0.238 0

0 0 0     #Ta

0 0.214 0.5

0.2575 0.15 0.3164 #O

0.3182 0.4 0.2542

0.7531 0.008 0.1923

0.8128 0.33 0.2538

Then abinit will generate other atoms coordinate.All the atoms coordinate are:

              7.0838110767E-33  4.7600000000E-01  0.0000000000E+00  #Y
              5.0000000000E-01  2.3800000000E-01  0.0000000000E+00 
              0.0000000000E+00  0.0000000000E+00  0.0000000000E+00  #Ta
             -1.8566962204E-18  2.1400000000E-01  5.0000000000E-01
              2.5750000000E-01  1.5000000000E-01  3.1640000000E-01  #O 
              3.1820000000E-01  4.0000000000E-01  2.5430000000E-01
              7.5310000000E-01  8.0000000000E-03  1.9230000000E-01
              8.1280000000E-01  3.3000000000E-01  2.5380000000E-01
              7.4250000000E-01  1.5000000000E-01  6.8360000000E-01   

              6.8180000000E-01  4.0000000000E-01  7.4570000000E-01
              2.4690000000E-01  8.0000000000E-03  8.0770000000E-01
              1.8720000000E-01  3.3000000000E-01  7.4620000000E-01
              5.0000000000E-01  9.7600000000E-01  0.0000000000E+00  #Y
              0.0000000000E+00  7.3800000000E-01  0.0000000000E+00
              5.0000000000E-01  5.0000000000E-01  0.0000000000E+00  #Ta
              5.0000000000E-01  7.1400000000E-01  5.0000000000E-01
              7.5750000000E-01  6.5000000000E-01  3.1640000000E-01  #O
              8.1820000000E-01  9.0000000000E-01  2.5430000000E-01
              2.5310000000E-01  5.0800000000E-01  1.9230000000E-01
              3.1280000000E-01  8.3000000000E-01  2.5380000000E-01
              2.4250000000E-01  6.5000000000E-01  6.8360000000E-01
              1.8180000000E-01  9.0000000000E-01  7.4570000000E-01
              7.4690000000E-01  5.0800000000E-01  8.0770000000E-01
              6.8720000000E-01  8.3000000000E-01  7.4620000000E-01
For the two ways,can you give me some suggestion?Which is more reliable?Thank you!

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Pierre-Matthieu Anglade