[Pw_forum] how to get Interatomic force constants

张睿智 zhrzh123 at 163.com
Mon Jul 24 12:16:01 CEST 2006


Dear all
 
I calculated Pb2MgTeO6, following example06. But I do not know how to get the IFC’s. As README in example06 tells, the IFC’s are contained in the Pb2MgTeO6.fc file, but in this file there are only ten matrix(see below), represents atom1-atom10.  How can I know the IFC between Pb-O, Te-O, Mg-O, from these matrix?
 
Thanks in advance!
 
Ruizhi Zhang
 
File  Pb2MgTeO6.fc :
4   10  6  7.4000000  0.0000000  2.0000000  0.0000000  0.0000000  0.0000000
           1  'Pb '    188835.295021681     
           2  'Mg '    22146.2242713651     
           3  'Te '    116290.461606016     
           4  'O  '    14581.3292430979     
    1    1      0.0000000      0.0000000      0.0000000
    2    1      0.0000000      0.0000000      0.5000000
    3    3      0.5000000      0.5000000      0.2500000
    4    2      0.5000000      0.5000000      0.7500000
    5    4      0.0000000      0.5000000      0.2500000
    6    4      0.5000000      0.0000000      0.2500000
    7    4      0.5000000      0.5000000      0.0000000
    8    4      0.0000000      0.5000000      0.7500000
    9    4      0.5000000      0.0000000      0.7500000
   10    4      0.5000000      0.5000000      0.5000000
 T
      4.1933979      0.0000000      0.0000000
      0.0000000      4.1933979      0.0000000
      0.0000000      0.0000000      2.8329171
    1
      2.5435018      0.0000000      0.0000000
      0.0000000      2.5435018      0.0000000
      0.0000000      0.0000000      1.0565631
    2
      4.8855740      0.0000000      0.0000000
      0.0000000      4.8855740      0.0000000
      0.0000000      0.0000000      1.4231015
    3
      7.1430642      0.0000000      0.0000000
      0.0000000      7.1430642      0.0000000
      0.0000000      0.0000000      1.6769868
    4
      2.1843092      0.0000000      0.0000000
      0.0000000      2.1843092      0.0000000
      0.0000000      0.0000000      0.9994853
    5
     -3.1560227      0.0000000      0.0000000
      0.0000000     -2.9150001      0.0000000
      0.0000000      0.0000000     -1.0074367
    6
     -2.9150001      0.0000000      0.0000000
      0.0000000     -3.1560227      0.0000000
      0.0000000      0.0000000     -1.0074367
    7
     -2.6919408      0.0000000      0.0000000
      0.0000000     -2.6919408      0.0000000
      0.0000000      0.0000000     -0.5388230
    8
     -2.3280761      0.0000000      0.0000000
      0.0000000     -3.1469200      0.0000000
      0.0000000      0.0000000     -0.9853135
    9
     -3.1469200      0.0000000      0.0000000
      0.0000000     -2.3280761      0.0000000
      0.0000000      0.0000000     -0.9853135
   10
     -2.5184896      0.0000000      0.0000000
      0.0000000     -2.5184896      0.0000000
      0.0000000      0.0000000     -0.6318133
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