[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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