[Pw_forum] what' the meaning of *.axsf file by dynmat.x

针叶 朱 coldwind1978 at yahoo.com.cn
Tue May 30 11:09:37 CEST 2006


Dear all users:
    i have calculate LO-TO splitting of PbTiO3 by dynmat.x. the result is good. but i donnot know the meaning of pt.axsf file. i have known there is the eignvector of modes in  pt.molden. the eignvector is as follows:
  vibration     1
   0.07571  -0.03804   0.00000
   0.17546  -0.08817   0.00000
  -0.53433   0.26849   0.00000
  -0.53433   0.21953   0.00000
  -0.43689   0.26849   0.00000
 vibration     2
  -0.03804  -0.07571   0.00000
  -0.08817  -0.17546   0.00000
   0.26849   0.53433   0.00000
   0.26849   0.43689   0.00000
   0.21953   0.53433   0.00000
 vibration     3
   0.40346   0.19188  -0.02001
   0.40346   0.19188  -0.02001
   0.40346   0.19188  -0.02001
   0.40346   0.19188  -0.02001
   0.40346   0.19188  -0.02001
 vibration     4
   0.19217  -0.40381   0.00248
   0.19217  -0.40381   0.00248
   0.19217  -0.40381   0.00248
   0.19217  -0.40381   0.00248
   0.19217  -0.40381   0.00248
 vibration     5
  -0.01700  -0.01083  -0.44676
  -0.01700  -0.01083  -0.44676
  -0.01700  -0.01083  -0.44676
  -0.01700  -0.01083  -0.44676
  -0.01700  -0.01083  -0.44676
 vibration     6
   0.00000   0.00000  -0.24779
   0.00000   0.00000   0.67105
   0.00000   0.00000   0.32923
   0.00000   0.00000   0.43583
   0.00000   0.00000   0.43583
 vibration     7
   0.21986   0.12155   0.00000
  -0.81192  -0.44887   0.00000
  -0.14516  -0.08025   0.00000
  -0.14516  -0.07039   0.00000
  -0.12732  -0.08025   0.00000
 vibration     8
  -0.12155   0.21986   0.00000
   0.44887  -0.81192   0.00000
   0.08025  -0.14516   0.00000
   0.08025  -0.12732   0.00000
   0.07039  -0.14516   0.00000
 vibration     9
   0.00000   0.00000   0.00000
   0.00000   0.00000   0.00000
   0.01732   0.30779   0.00000
  -0.01732   0.00000  -0.63637
   0.00000  -0.30779   0.63637
 vibration    10
   0.00000   0.00000   0.00000
   0.00000   0.00000   0.00000
  -0.70667  -0.00834   0.00000
   0.70667   0.00000  -0.02327
   0.00000   0.00834   0.02327
 vibration    11
   0.00000   0.00000   0.00000
   0.00000   0.00000   0.00000
   0.01764  -0.63655   0.00000
  -0.01764   0.00000  -0.30740
   0.00000   0.63655   0.30740
 vibration    12
   0.00000   0.00000  -0.01510
   0.00000   0.00000  -0.24344
   0.00000   0.00000  -0.35320
   0.00000   0.00000   0.63865
   0.00000   0.00000   0.63865
 vibration    13
   0.00064   0.00770   0.00000
   0.00088   0.01059   0.00000
   0.03016   0.36183   0.00000
   0.03016  -0.85504   0.00000
  -0.07127   0.36183   0.00000
 vibration    14
  -0.00770   0.00064   0.00000
  -0.01059   0.00088   0.00000
  -0.36183   0.03016   0.00000
  -0.36183  -0.07127   0.00000
   0.85504   0.03016   0.00000
 vibration    15
   0.00000   0.00000  -0.03183
   0.00000   0.00000  -0.25598
   0.00000   0.00000   0.95294
   0.00000   0.00000   0.11264
   0.00000   0.00000   0.11264
  however pt.axsf  include:
  PRIMCOORD  1
      5   1
   Pb     0.00000   0.00000   0.00000   0.00757  -0.00380   0.00000
   Ti     1.94208   1.94208   1.94208   0.01755  -0.00882   0.00000
   O      1.94208   1.94208   0.00000  -0.05343   0.02685   0.00000
   O      1.94208   0.00000   1.94208  -0.05343   0.02195   0.00000
   O      0.00000   1.94208   1.94208  -0.04369   0.02685   0.00000
PRIMCOORD  2
      5   1
   Pb     0.00000   0.00000   0.00000  -0.00380  -0.00757   0.00000
   Ti     1.94208   1.94208   1.94208  -0.00882  -0.01755   0.00000
   O      1.94208   1.94208   0.00000   0.02685   0.05343   0.00000
   O      1.94208   0.00000   1.94208   0.02685   0.04369   0.00000
   O      0.00000   1.94208   1.94208   0.02195   0.05343   0.00000
PRIMCOORD  3
      5   1
   Pb     0.00000   0.00000   0.00000   0.04035   0.01919  -0.00200
   Ti     1.94208   1.94208   1.94208   0.04035   0.01919  -0.00200
   O      1.94208   1.94208   0.00000   0.04035   0.01919  -0.00200
   O      1.94208   0.00000   1.94208   0.04035   0.01919  -0.00200
   O      0.00000   1.94208   1.94208   0.04035   0.01919  -0.00200
PRIMCOORD  4
      5   1
   Pb     0.00000   0.00000   0.00000   0.01922  -0.04038   0.00025
   Ti     1.94208   1.94208   1.94208   0.01922  -0.04038   0.00025
   O      1.94208   1.94208   0.00000   0.01922  -0.04038   0.00025
   O      1.94208   0.00000   1.94208   0.01922  -0.04038   0.00025
   O      0.00000   1.94208   1.94208   0.01922  -0.04038   0.00025
PRIMCOORD  5
      5   1
   Pb     0.00000   0.00000   0.00000  -0.00170  -0.00108  -0.04468
   Ti     1.94208   1.94208   1.94208  -0.00170  -0.00108  -0.04468
   O      1.94208   1.94208   0.00000  -0.00170  -0.00108  -0.04468
   O      1.94208   0.00000   1.94208  -0.00170  -0.00108  -0.04468
   O      0.00000   1.94208   1.94208  -0.00170  -0.00108  -0.04468
PRIMCOORD  6
      5   1
   Pb     0.00000   0.00000   0.00000   0.00000   0.00000  -0.02478
   Ti     1.94208   1.94208   1.94208   0.00000   0.00000   0.06711
   O      1.94208   1.94208   0.00000   0.00000   0.00000   0.03292
   O      1.94208   0.00000   1.94208   0.00000   0.00000   0.04358
   O      0.00000   1.94208   1.94208   0.00000   0.00000   0.04358
PRIMCOORD  7
      5   1
   Pb     0.00000   0.00000   0.00000   0.02199   0.01215   0.00000
   Ti     1.94208   1.94208   1.94208  -0.08119  -0.04489   0.00000
   O      1.94208   1.94208   0.00000  -0.01452  -0.00803   0.00000
   O      1.94208   0.00000   1.94208  -0.01452  -0.00704   0.00000
   O      0.00000   1.94208   1.94208  -0.01273  -0.00803   0.00000
PRIMCOORD  8
      5   1
   Pb     0.00000   0.00000   0.00000  -0.01215   0.02199   0.00000
   Ti     1.94208   1.94208   1.94208   0.04489  -0.08119   0.00000
   O      1.94208   1.94208   0.00000   0.00803  -0.01452   0.00000
   O      1.94208   0.00000   1.94208   0.00803  -0.01273   0.00000
   O      0.00000   1.94208   1.94208   0.00704  -0.01452   0.00000
PRIMCOORD  9
      5   1
   Pb     0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   Ti     1.94208   1.94208   1.94208   0.00000   0.00000   0.00000
   O      1.94208   1.94208   0.00000   0.00173   0.03078   0.00000
   O      1.94208   0.00000   1.94208  -0.00173   0.00000  -0.06364
   O      0.00000   1.94208   1.94208   0.00000  -0.03078   0.06364
PRIMCOORD 10
      5   1
   Pb     0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   Ti     1.94208   1.94208   1.94208   0.00000   0.00000   0.00000
   O      1.94208   1.94208   0.00000  -0.07067  -0.00083   0.00000
   O      1.94208   0.00000   1.94208   0.07067   0.00000  -0.00233
   O      0.00000   1.94208   1.94208   0.00000   0.00083   0.00233
PRIMCOORD 11
      5   1
   Pb     0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   Ti     1.94208   1.94208   1.94208   0.00000   0.00000   0.00000
   O      1.94208   1.94208   0.00000   0.00176  -0.06366   0.00000
   O      1.94208   0.00000   1.94208  -0.00176   0.00000  -0.03074
   O      0.00000   1.94208   1.94208   0.00000   0.06366   0.03074
PRIMCOORD 12
      5   1
   Pb     0.00000   0.00000   0.00000   0.00000   0.00000  -0.00151
   Ti     1.94208   1.94208   1.94208   0.00000   0.00000  -0.02434
   O      1.94208   1.94208   0.00000   0.00000   0.00000  -0.03532
   O      1.94208   0.00000   1.94208   0.00000   0.00000   0.06387
   O      0.00000   1.94208   1.94208   0.00000   0.00000   0.06387
PRIMCOORD 13
      5   1
   Pb     0.00000   0.00000   0.00000   0.00006   0.00077   0.00000
   Ti     1.94208   1.94208   1.94208   0.00009   0.00106   0.00000
   O      1.94208   1.94208   0.00000   0.00302   0.03618   0.00000
   O      1.94208   0.00000   1.94208   0.00302  -0.08550   0.00000
   O      0.00000   1.94208   1.94208  -0.00713   0.03618   0.00000
PRIMCOORD 14
      5   1
   Pb     0.00000   0.00000   0.00000  -0.00077   0.00006   0.00000
   Ti     1.94208   1.94208   1.94208  -0.00106   0.00009   0.00000
   O      1.94208   1.94208   0.00000  -0.03618   0.00302   0.00000
   O      1.94208   0.00000   1.94208  -0.03618  -0.00713   0.00000
   O      0.00000   1.94208   1.94208   0.08550   0.00302   0.00000
PRIMCOORD 15
      5   1
   Pb     0.00000   0.00000   0.00000   0.00000   0.00000  -0.00318
   Ti     1.94208   1.94208   1.94208   0.00000   0.00000  -0.02560
   O      1.94208   1.94208   0.00000   0.00000   0.00000   0.09529
   O      1.94208   0.00000   1.94208   0.00000   0.00000   0.01126
   O      0.00000   1.94208   1.94208   0.00000   0.00000   0.01126

   in pt.axsf file, i found that the last three columns in every mode is as large as 1/10 of eignvector in corresponding mode. i want to know if the last columns in every  mode are displacements of every atoms(fraction cooridinate)? please give me some instruction.
  Furthermore, the mode frequency in pt.out is very good as follows:
  #  mode   [cm-1]     [THz]       IR
    1   -145.12   -4.3504   74.6882
    2   -145.12   -4.3504   74.6882
    3      0.00    0.0000    0.0000
    4      0.00    0.0000    0.0000
    5      0.00    0.0000    0.0000
    6    102.83    3.0828    0.0759
    7    117.18    3.5128    6.5095
    8    117.18    3.5128    6.5095
    9    227.14    6.8095    0.0000
   10    227.14    6.8095    0.0000
   11    227.14    6.8095    0.0000
   12    416.50   12.4863   12.1192
   13    504.65   15.1288   15.3889
   14    504.65   15.1288   15.3889
   15    688.49   20.6403   84.3914
but in pt.molden the frequency is obtained:
      0.00
    0.00
    0.00
    0.00
    0.00
  102.83
  117.18
  117.18
  227.14
  227.14
  227.14
  416.50
  504.65
  504.65
  688.49
  in pt.axsf file, why the soft mode become zero?
  Regards
   
   
                            zhuzhenye 

		
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