[QE-users] Explanation of Interatomic force constant file
Md. Jahid Hasan Sagor
md.sagor at maine.edu
Thu Jun 13 19:33:15 CEST 2024
Hi,
Below here- I am sharing inter atomic force constant file content (*.ifc)
generated by quantum espresso. Could someone explain me what does these
number means? I have used nq1*nq2*nq3=4 * 4 * 4 in ph.in (q grids)
4 4 4
1 1 1 1
1 1 1 2.72193485518E-01
2 1 1 -3.66360766085E-03
3 1 1 -5.82906438331E-05
4 1 1 -3.66360766085E-03
1 2 1 9.15317439765E-03
2 2 1 -3.16229448375E-04
3 2 1 1.03820610061E-04
4 2 1 -3.66360766085E-03
1 3 1 3.90322317374E-03
2 3 1 -3.16229448375E-04
3 3 1 -5.82906438331E-05
4 3 1 -3.16229448375E-04
1 4 1 9.15317439765E-03
2 4 1 -3.66360766085E-03
3 4 1 1.03820610061E-04
4 4 1 -3.16229448375E-04
1 1 2 -3.66360766085E-03
2 1 2 1.03820610061E-04
3 1 2 -3.16229448375E-04
4 1 2 9.15317439765E-03
1 2 2 -3.16229448375E-04
2 2 2 -2.73229894024E-04
3 2 2 -3.16229448375E-04
4 2 2 -4.98908734409E-04
1 3 2 -3.16229448375E-04
2 3 2 1.03820610061E-04
3 3 2 -2.17343457160E-04
4 3 2 -2.78788521756E-04
1 4 2 -3.66360766085E-03
2 4 2 -2.36600242622E-04
3 4 2 -2.17343457160E-04
4 4 2 -4.98908734409E-04
1 1 3 -5.82906438331E-05
2 1 3 -3.16229448375E-04
3 1 3 3.90322317374E-03
4 1 3 -3.16229448375E-04
1 2 3 1.03820610061E-04
2 2 3 -3.16229448375E-04
3 2 3 -2.78788521756E-04
4 2 3 -2.17343457160E-04
1 3 3 -5.82906438331E-05
2 3 3 -2.17343457160E-04
3 3 3 -2.42602344837E-04
4 3 3 -2.17343457160E-04
1 4 3 1.03820610061E-04
2 4 3 -2.17343457160E-04
3 4 3 -2.78788521756E-04
4 4 3 -3.16229448375E-04
1 1 4 -3.66360766085E-03
2 1 4 9.15317439765E-03
3 1 4 -3.16229448375E-04
4 1 4 1.03820610061E-04
1 2 4 -3.66360766085E-03
2 2 4 -4.98908734409E-04
3 2 4 -2.17343457160E-04
4 2 4 -2.36600242622E-04
1 3 4 -3.16229448375E-04
2 3 4 -2.78788521756E-04
3 3 4 -2.17343457160E-04
4 3 4 1.03820610061E-04
1 4 4 -3.16229448375E-04
2 4 4 -4.98908734409E-04
3 4 4 -3.16229448375E-04
4 4 4 -2.73229894024E-04
1 1 1 2
1 1 1 -6.65118280325E-02
2 1 1 -6.65118280325E-02
3 1 1 -5.60776424931E-04
4 1 1 -5.60776424931E-04
1 2 1 -6.65118280325E-02
2 2 1 8.23931384971E-04
3 2 1 -1.01851073716E-04
4 2 1 1.23351993366E-04
1 3 1 -4.82771934254E-03
2 3 1 4.68586726224E-04
3 3 1 -1.01851073716E-04
4 3 1 -5.60776424931E-04
1 4 1 -4.82771934254E-03
2 4 1 8.23931384971E-04
3 4 1 -5.60776424931E-04
4 4 1 1.92763112725E-04
1 1 2 -6.65118280325E-02
2 1 2 1.23351993366E-04
3 1 2 -1.01851073716E-04
4 1 2 8.23931384971E-04
1 2 2 8.23931384971E-04
2 2 2 2.34942628595E-04
3 2 2 2.34942628595E-04
4 2 2 8.23931384971E-04
1 3 2 4.68586726224E-04
2 3 2 2.34942628595E-04
3 3 2 -1.01851073716E-04
4 3 2 2.93469238677E-04
1 4 2 8.23931384971E-04
2 4 2 1.23351993366E-04
3 4 2 1.04562524785E-04
4 4 2 2.93469238677E-04
1 1 3 -5.60776424931E-04
2 1 3 -1.01851073716E-04
3 1 3 4.68586726224E-04
4 1 3 -4.82771934254E-03
1 2 3 -1.01851073716E-04
2 2 3 2.34942628595E-04
3 2 3 4.68586726224E-04
4 2 3 2.93469238677E-04
1 3 3 -1.01851073716E-04
2 3 3 -1.01851073716E-04
3 3 3 2.56886639370E-04
4 3 3 2.56886639370E-04
1 4 3 -5.60776424931E-04
2 4 3 1.04562524785E-04
3 4 3 2.56886639370E-04
4 4 3 2.93469238677E-04
1 1 4 -5.60776424931E-04
2 1 4 8.23931384971E-04
3 1 4 -4.82771934254E-03
4 1 4 1.92763112725E-04
1 2 4 1.23351993366E-04
2 2 4 8.23931384971E-04
3 2 4 2.93469238677E-04
4 2 4 1.04562524785E-04
1 3 4 -5.60776424931E-04
2 3 4 2.93469238677E-04
3 3 4 2.56886639370E-04
4 3 4 1.04562524785E-04
1 4 4 1.92763112725E-04
2 4 4 2.93469238677E-04
3 4 4 2.93469238677E-04
4 4 4 1.92763112725E-04
1 1 2 1
1 1 1 -6.65118280325E-02
2 1 1 -5.60776424931E-04
3 1 1 -5.60776424931E-04
4 1 1 -6.65118280325E-02
1 2 1 -4.82771934254E-03
2 2 1 1.92763112725E-04
3 2 1 -5.60776424931E-04
4 2 1 8.23931384971E-04
1 3 1 -4.82771934254E-03
2 3 1 -5.60776424931E-04
3 3 1 -1.01851073716E-04
4 3 1 4.68586726224E-04
1 4 1 -6.65118280325E-02
2 4 1 1.23351993366E-04
3 4 1 -1.01851073716E-04
4 4 1 8.23931384971E-04
1 1 2 -5.60776424931E-04
2 1 2 1.92763112725E-04
3 1 2 -4.82771934254E-03
4 1 2 8.23931384971E-04
1 2 2 1.92763112725E-04
2 2 2 1.92763112725E-04
3 2 2 2.93469238677E-04
4 2 2 2.93469238677E-04
1 3 2 -5.60776424931E-04
2 3 2 1.04562524785E-04
3 3 2 2.56886639370E-04
4 3 2 2.93469238677E-04
1 4 2 1.23351993366E-04
2 4 2 1.04562524785E-04
3 4 2 2.93469238677E-04
4 4 2 8.23931384971E-04
1 1 3 -5.60776424931E-04
2 1 3 -4.82771934254E-03
3 1 3 4.68586726224E-04
4 1 3 -1.01851073716E-04
1 2 3 -5.60776424931E-04
2 2 3 2.93469238677E-04
3 2 3 2.56886639370E-04
4 2 3 1.04562524785E-04
1 3 3 -1.01851073716E-04
2 3 3 2.56886639370E-04
3 3 3 2.56886639370E-04
4 3 3 -1.01851073716E-04
1 4 3 -1.01851073716E-04
2 4 3 2.93469238677E-04
3 4 3 4.68586726224E-04
4 4 3 2.34942628595E-04
1 1 4 -6.65118280325E-02
2 1 4 8.23931384971E-04
3 1 4 -1.01851073716E-04
4 1 4 1.23351993366E-04
1 2 4 8.23931384971E-04
2 2 4 2.93469238677E-04
3 2 4 1.04562524785E-04
4 2 4 1.23351993366E-04
1 3 4 4.68586726224E-04
2 3 4 2.93469238677E-04
3 3 4 -1.01851073716E-04
4 3 4 2.34942628595E-04
1 4 4 8.23931384971E-04
2 4 4 8.23931384971E-04
3 4 4 2.34942628595E-04
4 4 4 2.34942628595E-04
.......
.......
.......
Best
Md Jahid Hasan
PhD Student
University of Maine
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