phonon band structure
Posted: Mon Aug 29, 2016 9:43 am
I have not seen a nice phonon band structure for SrWO4 because there are strange dips for the highest phonon band, at the Gamma point.
I know that, This is due to the lack of LO-TO splitting for the ANADDB treatment of the first list of vector.
I edited the file trf2_5_B2EPS.freq, and Replaced these values ( line 29 and 125) by the correct value, including the LO-TO splitting,
that i found in the my file trf2_5.out, at the end.
unfortunately corrected phonon band structure become Worse than first step.
I have enclosed my output file for your observation.
line 29 :
-0.376331E-06 -0.376287E-06 0.470384E-03 0.470384E-03 -0.506413E-07 0.363048E-03 0.542676E-03 0.542676E-03 0.554947E-03 0.554947E-03 0.536647E-03 0.572050E-03 0.572050E-03 0.598734E-03 0.113532E-02 0.873685E-03 0.113532E-02 0.111480E-02 0.128509E-02 0.128509E-02 0.982144E-03 0.142328E-02 0.143733E-02 0.173006E-02 0.173528E-02 0.173528E-02 0.187384E-02 0.184687E-02 0.343300E-02 0.343300E-02 0.345099E-02 0.345099E-02 0.361504E-02 0.340873E-02 0.397949E-02 0.401029E-02
line 125:
0.363048E-03 -0.506413E-07 -0.376331E-06 0.470384E-03 -0.376287E-06 0.470384E-03 0.554947E-03 0.572050E-03 0.536647E-03 0.542676E-03 0.542676E-03 0.554947E-03 0.873685E-03 0.572050E-03 0.113532E-02 0.111480E-02 0.113532E-02 0.982144E-03 0.128509E-02 0.173528E-02 0.598734E-03 0.142328E-02 0.128509E-02 0.187384E-02 0.143733E-02 0.173006E-02 0.184687E-02 0.173528E-02 0.343300E-02 0.343300E-02 0.361504E-02 0.345099E-02 0.345099E-02 0.340873E-02 0.397949E-02 0.401029E-02
I know that, This is due to the lack of LO-TO splitting for the ANADDB treatment of the first list of vector.
I edited the file trf2_5_B2EPS.freq, and Replaced these values ( line 29 and 125) by the correct value, including the LO-TO splitting,
that i found in the my file trf2_5.out, at the end.
unfortunately corrected phonon band structure become Worse than first step.
I have enclosed my output file for your observation.
line 29 :
-0.376331E-06 -0.376287E-06 0.470384E-03 0.470384E-03 -0.506413E-07 0.363048E-03 0.542676E-03 0.542676E-03 0.554947E-03 0.554947E-03 0.536647E-03 0.572050E-03 0.572050E-03 0.598734E-03 0.113532E-02 0.873685E-03 0.113532E-02 0.111480E-02 0.128509E-02 0.128509E-02 0.982144E-03 0.142328E-02 0.143733E-02 0.173006E-02 0.173528E-02 0.173528E-02 0.187384E-02 0.184687E-02 0.343300E-02 0.343300E-02 0.345099E-02 0.345099E-02 0.361504E-02 0.340873E-02 0.397949E-02 0.401029E-02
line 125:
0.363048E-03 -0.506413E-07 -0.376331E-06 0.470384E-03 -0.376287E-06 0.470384E-03 0.554947E-03 0.572050E-03 0.536647E-03 0.542676E-03 0.542676E-03 0.554947E-03 0.873685E-03 0.572050E-03 0.113532E-02 0.111480E-02 0.113532E-02 0.982144E-03 0.128509E-02 0.173528E-02 0.598734E-03 0.142328E-02 0.128509E-02 0.187384E-02 0.143733E-02 0.173006E-02 0.184687E-02 0.173528E-02 0.343300E-02 0.343300E-02 0.361504E-02 0.345099E-02 0.345099E-02 0.340873E-02 0.397949E-02 0.401029E-02