<div>Dear all users:</div> <div> 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:</div> <div>vibration 1<BR> 0.07571 -0.03804 0.00000<BR> 0.17546 -0.08817 0.00000<BR> -0.53433 0.26849 0.00000<BR> -0.53433 0.21953 0.00000<BR> -0.43689 0.26849 0.00000<BR> vibration 2<BR> -0.03804 -0.07571 0.00000<BR> -0.08817 -0.17546 0.00000<BR> 0.26849 0.53433 0.00000<BR> 0.26849 0.43689 0.00000<BR> 0.21953 0.53433
0.00000<BR> vibration 3<BR> 0.40346 0.19188 -0.02001<BR> 0.40346 0.19188 -0.02001<BR> 0.40346 0.19188 -0.02001<BR> 0.40346 0.19188 -0.02001<BR> 0.40346 0.19188 -0.02001<BR> vibration 4<BR> 0.19217 -0.40381 0.00248<BR> 0.19217 -0.40381 0.00248<BR> 0.19217 -0.40381 0.00248<BR> 0.19217 -0.40381 0.00248<BR> 0.19217 -0.40381 0.00248<BR> vibration 5<BR> -0.01700 -0.01083 -0.44676<BR> -0.01700 -0.01083 -0.44676<BR> -0.01700 -0.01083 -0.44676<BR> -0.01700 -0.01083 -0.44676<BR> -0.01700 -0.01083
-0.44676<BR> vibration 6<BR> 0.00000 0.00000 -0.24779<BR> 0.00000 0.00000 0.67105<BR> 0.00000 0.00000 0.32923<BR> 0.00000 0.00000 0.43583<BR> 0.00000 0.00000 0.43583<BR> vibration 7<BR> 0.21986 0.12155 0.00000<BR> -0.81192 -0.44887 0.00000<BR> -0.14516 -0.08025 0.00000<BR> -0.14516 -0.07039 0.00000<BR> -0.12732 -0.08025 0.00000<BR> vibration 8<BR> -0.12155 0.21986 0.00000<BR> 0.44887 -0.81192 0.00000<BR> 0.08025 -0.14516 0.00000<BR> 0.08025 -0.12732
0.00000<BR> 0.07039 -0.14516 0.00000<BR> vibration 9<BR> 0.00000 0.00000 0.00000<BR> 0.00000 0.00000 0.00000<BR> 0.01732 0.30779 0.00000<BR> -0.01732 0.00000 -0.63637<BR> 0.00000 -0.30779 0.63637<BR> vibration 10<BR> 0.00000 0.00000 0.00000<BR> 0.00000 0.00000 0.00000<BR> -0.70667 -0.00834 0.00000<BR> 0.70667 0.00000 -0.02327<BR> 0.00000 0.00834 0.02327<BR> vibration 11<BR> 0.00000 0.00000 0.00000<BR> 0.00000 0.00000 0.00000<BR> 0.01764 -0.63655
0.00000<BR> -0.01764 0.00000 -0.30740<BR> 0.00000 0.63655 0.30740<BR> vibration 12<BR> 0.00000 0.00000 -0.01510<BR> 0.00000 0.00000 -0.24344<BR> 0.00000 0.00000 -0.35320<BR> 0.00000 0.00000 0.63865<BR> 0.00000 0.00000 0.63865<BR> vibration 13<BR> 0.00064 0.00770 0.00000<BR> 0.00088 0.01059 0.00000<BR> 0.03016 0.36183 0.00000<BR> 0.03016 -0.85504 0.00000<BR> -0.07127 0.36183 0.00000<BR> vibration 14<BR> -0.00770 0.00064 0.00000<BR> -0.01059 0.00088
0.00000<BR> -0.36183 0.03016 0.00000<BR> -0.36183 -0.07127 0.00000<BR> 0.85504 0.03016 0.00000<BR> vibration 15<BR> 0.00000 0.00000 -0.03183<BR> 0.00000 0.00000 -0.25598<BR> 0.00000 0.00000 0.95294<BR> 0.00000 0.00000 0.11264<BR> 0.00000 0.00000 0.11264</div> <div>however pt.axsf include:</div> <div>PRIMCOORD 1<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.00757 -0.00380 0.00000<BR> Ti 1.94208 1.94208 1.94208 0.01755 -0.00882 0.00000<BR>
O 1.94208 1.94208 0.00000 -0.05343 0.02685 0.00000<BR> O 1.94208 0.00000 1.94208 -0.05343 0.02195 0.00000<BR> O 0.00000 1.94208 1.94208 -0.04369 0.02685 0.00000<BR>PRIMCOORD 2<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 -0.00380 -0.00757 0.00000<BR> Ti 1.94208 1.94208 1.94208 -0.00882 -0.01755 0.00000<BR> O 1.94208 1.94208 0.00000 0.02685 0.05343 0.00000<BR>
O 1.94208 0.00000 1.94208 0.02685 0.04369 0.00000<BR> O 0.00000 1.94208 1.94208 0.02195 0.05343 0.00000<BR>PRIMCOORD 3<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.04035 0.01919 -0.00200<BR> Ti 1.94208 1.94208 1.94208 0.04035 0.01919 -0.00200<BR> O 1.94208 1.94208 0.00000 0.04035 0.01919 -0.00200<BR> O 1.94208 0.00000 1.94208 0.04035 0.01919 -0.00200<BR>
O 0.00000 1.94208 1.94208 0.04035 0.01919 -0.00200<BR>PRIMCOORD 4<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.01922 -0.04038 0.00025<BR> Ti 1.94208 1.94208 1.94208 0.01922 -0.04038 0.00025<BR> O 1.94208 1.94208 0.00000 0.01922 -0.04038 0.00025<BR> O 1.94208 0.00000 1.94208 0.01922 -0.04038 0.00025<BR> O 0.00000 1.94208 1.94208 0.01922 -0.04038 0.00025<BR>PRIMCOORD
5<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 -0.00170 -0.00108 -0.04468<BR> Ti 1.94208 1.94208 1.94208 -0.00170 -0.00108 -0.04468<BR> O 1.94208 1.94208 0.00000 -0.00170 -0.00108 -0.04468<BR> O 1.94208 0.00000 1.94208 -0.00170 -0.00108 -0.04468<BR> O 0.00000 1.94208 1.94208 -0.00170 -0.00108 -0.04468<BR>PRIMCOORD 6<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02478<BR>
Ti 1.94208 1.94208 1.94208 0.00000 0.00000 0.06711<BR> O 1.94208 1.94208 0.00000 0.00000 0.00000 0.03292<BR> O 1.94208 0.00000 1.94208 0.00000 0.00000 0.04358<BR> O 0.00000 1.94208 1.94208 0.00000 0.00000 0.04358<BR>PRIMCOORD 7<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.02199 0.01215 0.00000<BR> Ti 1.94208 1.94208 1.94208 -0.08119 -0.04489 0.00000<BR>
O 1.94208 1.94208 0.00000 -0.01452 -0.00803 0.00000<BR> O 1.94208 0.00000 1.94208 -0.01452 -0.00704 0.00000<BR> O 0.00000 1.94208 1.94208 -0.01273 -0.00803 0.00000<BR>PRIMCOORD 8<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 -0.01215 0.02199 0.00000<BR> Ti 1.94208 1.94208 1.94208 0.04489 -0.08119 0.00000<BR> O 1.94208 1.94208 0.00000 0.00803 -0.01452 0.00000<BR> O
1.94208 0.00000 1.94208 0.00803 -0.01273 0.00000<BR> O 0.00000 1.94208 1.94208 0.00704 -0.01452 0.00000<BR>PRIMCOORD 9<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<BR> Ti 1.94208 1.94208 1.94208 0.00000 0.00000 0.00000<BR> O 1.94208 1.94208 0.00000 0.00173 0.03078 0.00000<BR> O 1.94208 0.00000 1.94208 -0.00173 0.00000 -0.06364<BR> O
0.00000 1.94208 1.94208 0.00000 -0.03078 0.06364<BR>PRIMCOORD 10<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<BR> Ti 1.94208 1.94208 1.94208 0.00000 0.00000 0.00000<BR> O 1.94208 1.94208 0.00000 -0.07067 -0.00083 0.00000<BR> O 1.94208 0.00000 1.94208 0.07067 0.00000 -0.00233<BR> O 0.00000 1.94208 1.94208 0.00000 0.00083 0.00233<BR>PRIMCOORD 11<BR> 5
1<BR> Pb 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<BR> Ti 1.94208 1.94208 1.94208 0.00000 0.00000 0.00000<BR> O 1.94208 1.94208 0.00000 0.00176 -0.06366 0.00000<BR> O 1.94208 0.00000 1.94208 -0.00176 0.00000 -0.03074<BR> O 0.00000 1.94208 1.94208 0.00000 0.06366 0.03074<BR>PRIMCOORD 12<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00151<BR>
Ti 1.94208 1.94208 1.94208 0.00000 0.00000 -0.02434<BR> O 1.94208 1.94208 0.00000 0.00000 0.00000 -0.03532<BR> O 1.94208 0.00000 1.94208 0.00000 0.00000 0.06387<BR> O 0.00000 1.94208 1.94208 0.00000 0.00000 0.06387<BR>PRIMCOORD 13<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.00006 0.00077 0.00000<BR> Ti 1.94208 1.94208 1.94208 0.00009 0.00106 0.00000<BR>
O 1.94208 1.94208 0.00000 0.00302 0.03618 0.00000<BR> O 1.94208 0.00000 1.94208 0.00302 -0.08550 0.00000<BR> O 0.00000 1.94208 1.94208 -0.00713 0.03618 0.00000<BR>PRIMCOORD 14<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 -0.00077 0.00006 0.00000<BR> Ti 1.94208 1.94208 1.94208 -0.00106 0.00009 0.00000<BR> O 1.94208 1.94208 0.00000 -0.03618 0.00302 0.00000<BR>
O 1.94208 0.00000 1.94208 -0.03618 -0.00713 0.00000<BR> O 0.00000 1.94208 1.94208 0.08550 0.00302 0.00000<BR>PRIMCOORD 15<BR> 5 1<BR> Pb 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00318<BR> Ti 1.94208 1.94208 1.94208 0.00000 0.00000 -0.02560<BR> O 1.94208 1.94208 0.00000 0.00000 0.00000 0.09529<BR> O 1.94208 0.00000 1.94208 0.00000 0.00000 0.01126<BR>
O 0.00000 1.94208 1.94208 0.00000 0.00000 0.01126<BR></div> <div> 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.</div> <div>Furthermore, the mode frequency in pt.out is very good as follows:</div> <div># mode [cm-1] [THz] IR<BR> 1 -145.12 -4.3504 74.6882<BR> 2 -145.12 -4.3504 74.6882<BR> 3 0.00 0.0000 0.0000<BR> 4
0.00 0.0000 0.0000<BR> 5 0.00 0.0000 0.0000<BR> 6 102.83 3.0828 0.0759<BR> 7 117.18 3.5128 6.5095<BR> 8 117.18 3.5128 6.5095<BR> 9 227.14 6.8095 0.0000<BR> 10 227.14 6.8095 0.0000<BR> 11 227.14 6.8095 0.0000<BR> 12 416.50 12.4863 12.1192<BR> 13 504.65 15.1288 15.3889<BR> 14 504.65
15.1288 15.3889<BR> 15 688.49 20.6403 84.3914<BR>but in pt.molden the frequency is obtained:</div> <div> 0.00<BR> 0.00<BR> 0.00<BR> 0.00<BR> 0.00<BR> 102.83<BR> 117.18<BR> 117.18<BR> 227.14<BR> 227.14<BR> 227.14<BR> 416.50<BR> 504.65<BR> 504.65<BR> 688.49</div> <div>in pt.axsf file, why the soft mode become zero?</div> <div>Regards</div> <div> </div> <div> </div> <div> zhuzhenye </div><p>
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