[Pw_forum] Some questions about IFC from PWSCF
john Bob
bobjohn.lzu at gmail.com
Sat Oct 9 03:24:02 CEST 2010
Dear Pwscf users:
I have some questions about IFC from pwscf. I have read some threads
about interatomic force constants in PWSCF maillist. I get confused when
trying to analysis the IFC of NiTi alloy, and also the example06 AsAl.
1. F(R) and R=(i-1)*a + (j-1)*b +(k-1)*c. It means F(1 2 1) should equal
to F(1 1 2) and F(2 1 1) for cubic lattice. But in B2 NiTi alloy ( CsCl
strucuture) F(1 1 2) = F(1 2 1) /= F(2 1 1). and in example06 F(2 1 1) = F(1
1 2) /= F(1 2 1). It seems some extra-things added to some direction. Why?
2. How to interpret the "1 1 1 1" section, F_{xx}^{1,1}(0). Does it means
the force along x axis on Atom1 when Atom1 has a small displacement along
the x direction?
3. The section after the "diagonalizing the dynamical matrix". I find the
vectors in xx.dyn file xx.vec file (after matdyn.x) are different, rotated.
Are these vectors eigen-displacements or just eigen-vector after
diagonalizing?
Best regards
Dr. Zhou Bo
Northwest University, Xi'an China
NiTi.fc
...
6 6 6
1 1 1 1
1 1 1 4.30811843056E-02
2 1 1 1.49655475926E-02
3 1 1 7.47266388889E-04
4 1 1 -2.16783699074E-03
5 1 1 7.47266388889E-04
6 1 1 1.49655475926E-02
1 2 1 2.68996333333E-03
2 2 1 6.60210833333E-04
3 2 1 3.81960555556E-04
4 2 1 -2.61037222222E-04
5 2 1 3.81960555556E-04
6 2 1 6.60210833333E-04
1 3 1 -6.84333333333E-06
2 3 1 -6.65476851852E-05
3 3 1 -2.73466666667E-05
4 3 1 -1.06576851852E-04
5 3 1 -2.73466666667E-05
6 3 1 -6.65476851852E-05
1 4 1 4.48548611111E-05
2 4 1 -1.11791388889E-04
3 4 1 -1.06166666667E-05
4 4 1 -2.20306944444E-05
5 4 1 -1.06166666667E-05
6 4 1 -1.11791388889E-04
1 5 1 -6.84333333333E-06
2 5 1 -6.65476851852E-05
3 5 1 -2.73466666667E-05
4 5 1 -1.06576851852E-04
5 5 1 -2.73466666667E-05
6 5 1 -6.65476851852E-05
1 6 1 2.68996333333E-03
2 6 1 6.60210833333E-04
3 6 1 3.81960555556E-04
4 6 1 -2.61037222222E-04
5 6 1 3.81960555556E-04
6 6 1 6.60210833333E-04
1 1 2 2.68996333333E-03
2 1 2 6.60210833333E-04
3 1 2 3.81960555556E-04
4 1 2 -2.61037222222E-04
5 1 2 3.81960555556E-04
6 1 2 6.60210833333E-04
1 2 2 1.07580273148E-03
2 2 2 -8.68419537037E-04
3 2 2 -1.26556851852E-04
4 2 2 4.42628240741E-05
5 2 2 -1.26556851852E-04
6 2 2 -8.68419537037E-04
1 3 2 1.78201250000E-04
2 3 2 1.02706111111E-04
3 3 2 -6.21652777778E-05
4 3 2 1.27609722222E-05
5 3 2 -6.21652777778E-05
6 3 2 1.02706111111E-04
1 4 2 2.77759259259E-06
2 4 2 -6.13445370370E-05
3 4 2 7.55775925926E-05
4 4 2 -1.15009259259E-05
5 4 2 7.55775925926E-05
6 4 2 -6.13445370370E-05
1 5 2 1.78201250000E-04
2 5 2 1.02706111111E-04
3 5 2 -6.21652777778E-05
4 5 2 1.27609722222E-05
5 5 2 -6.21652777778E-05
6 5 2 1.02706111111E-04
1 6 2 1.07580273148E-03
2 6 2 -8.68419537037E-04
3 6 2 -1.26556851852E-04
4 6 2 4.42628240741E-05
5 6 2 -1.26556851852E-04
6 6 2 -8.68419537037E-04
1 1 3 -6.84333333333E-06
2 1 3 -6.65476851852E-05
3 1 3 -2.73466666667E-05
4 1 3 -1.06576851852E-04
5 1 3 -2.73466666667E-05
6 1 3 -6.65476851852E-05
1 2 3 1.78201250000E-04
2 2 3 1.02706111111E-04
3 2 3 -6.21652777778E-05
4 2 3 1.27609722222E-05
5 2 3 -6.21652777778E-05
6 2 3 1.02706111111E-04
1 3 3 -4.81876388889E-05
2 3 3 -4.36212962963E-06
3 3 3 -5.60238888889E-05
4 3 3 4.51591203704E-05
5 3 3 -5.60238888889E-05
6 3 3 -4.36212962963E-06
1 4 3 -2.30238888889E-05
2 4 3 -1.50694444444E-06
3 4 3 2.35983333333E-05
4 4 3 2.81166666667E-06
5 4 3 2.35983333333E-05
6 4 3 -1.50694444444E-06
1 5 3 -4.81876388889E-05
2 5 3 -4.36212962963E-06
3 5 3 -5.60238888889E-05
4 5 3 4.51591203704E-05
5 5 3 -5.60238888889E-05
6 5 3 -4.36212962963E-06
1 6 3 1.78201250000E-04
2 6 3 1.02706111111E-04
3 6 3 -6.21652777778E-05
4 6 3 1.27609722222E-05
5 6 3 -6.21652777778E-05
6 6 3 1.02706111111E-04
1 1 4 4.48548611111E-05
2 1 4 -1.11791388889E-04
3 1 4 -1.06166666667E-05
4 1 4 -2.20306944444E-05
5 1 4 -1.06166666667E-05
6 1 4 -1.11791388889E-04
1 2 4 2.77759259259E-06
2 2 4 -6.13445370370E-05
3 2 4 7.55775925926E-05
4 2 4 -1.15009259259E-05
5 2 4 7.55775925926E-05
6 2 4 -6.13445370370E-05
1 3 4 -2.30238888889E-05
2 3 4 -1.50694444444E-06
3 3 4 2.35983333333E-05
4 3 4 2.81166666667E-06
5 3 4 2.35983333333E-05
6 3 4 -1.50694444444E-06
1 4 4 -9.10425462963E-05
2 4 4 2.44929629630E-05
3 4 4 -1.40046296296E-06
4 4 4 1.51428240741E-05
5 4 4 -1.40046296296E-06
6 4 4 2.44929629630E-05
1 5 4 -2.30238888889E-05
2 5 4 -1.50694444444E-06
3 5 4 2.35983333333E-05
4 5 4 2.81166666667E-06
5 5 4 2.35983333333E-05
6 5 4 -1.50694444444E-06
1 6 4 2.77759259259E-06
2 6 4 -6.13445370370E-05
3 6 4 7.55775925926E-05
4 6 4 -1.15009259259E-05
5 6 4 7.55775925926E-05
6 6 4 -6.13445370370E-05
1 1 5 -6.84333333333E-06
2 1 5 -6.65476851852E-05
3 1 5 -2.73466666667E-05
4 1 5 -1.06576851852E-04
5 1 5 -2.73466666667E-05
6 1 5 -6.65476851852E-05
1 2 5 1.78201250000E-04
2 2 5 1.02706111111E-04
3 2 5 -6.21652777778E-05
4 2 5 1.27609722222E-05
5 2 5 -6.21652777778E-05
6 2 5 1.02706111111E-04
1 3 5 -4.81876388889E-05
2 3 5 -4.36212962963E-06
3 3 5 -5.60238888889E-05
4 3 5 4.51591203704E-05
5 3 5 -5.60238888889E-05
6 3 5 -4.36212962963E-06
1 4 5 -2.30238888889E-05
2 4 5 -1.50694444444E-06
3 4 5 2.35983333333E-05
4 4 5 2.81166666667E-06
5 4 5 2.35983333333E-05
6 4 5 -1.50694444444E-06
1 5 5 -4.81876388889E-05
2 5 5 -4.36212962963E-06
3 5 5 -5.60238888889E-05
4 5 5 4.51591203704E-05
5 5 5 -5.60238888889E-05
6 5 5 -4.36212962963E-06
1 6 5 1.78201250000E-04
2 6 5 1.02706111111E-04
3 6 5 -6.21652777778E-05
4 6 5 1.27609722222E-05
5 6 5 -6.21652777778E-05
6 6 5 1.02706111111E-04
1 1 6 2.68996333333E-03
2 1 6 6.60210833333E-04
3 1 6 3.81960555556E-04
4 1 6 -2.61037222222E-04
5 1 6 3.81960555556E-04
6 1 6 6.60210833333E-04
1 2 6 1.07580273148E-03
2 2 6 -8.68419537037E-04
3 2 6 -1.26556851852E-04
4 2 6 4.42628240741E-05
5 2 6 -1.26556851852E-04
6 2 6 -8.68419537037E-04
1 3 6 1.78201250000E-04
2 3 6 1.02706111111E-04
3 3 6 -6.21652777778E-05
4 3 6 1.27609722222E-05
5 3 6 -6.21652777778E-05
6 3 6 1.02706111111E-04
1 4 6 2.77759259259E-06
2 4 6 -6.13445370370E-05
3 4 6 7.55775925926E-05
4 4 6 -1.15009259259E-05
5 4 6 7.55775925926E-05
6 4 6 -6.13445370370E-05
1 5 6 1.78201250000E-04
2 5 6 1.02706111111E-04
3 5 6 -6.21652777778E-05
4 5 6 1.27609722222E-05
5 5 6 -6.21652777778E-05
6 5 6 1.02706111111E-04
1 6 6 1.07580273148E-03
2 6 6 -8.68419537037E-04
3 6 6 -1.26556851852E-04
4 6 6 4.42628240741E-05
5 6 6 -1.26556851852E-04
6 6 6 -8.68419537037E-04
1 1 1 2
1 1 1 -8.74218916667E-03
2 1 1 -8.74218976551E-03
3 1 1 -2.35019119479E-03
4 1 1 -7.60084259259E-05
5 1 1 -7.60088052061E-05
...
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