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The plotted Gruneisen parameters have the
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wrong sign when lmurn=.TRUE. (in versions
0.9.0 and 1.0.0). (Thanks to C. Malica for reporting
the problem)
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dalcorso committed Sep 3, 2018
1 parent e3696d7 commit d78859e
Showing 1 changed file with 5 additions and 1 deletion.
6 changes: 5 additions & 1 deletion src/write_gruneisen_band.f90
Expand Up @@ -207,8 +207,12 @@ SUBROUTINE write_gruneisen_band(file_disp, file_vec)
END DO
frequency(ibnd,n)=f
gruneisen(ibnd,n)=g
!
! g here is V d w / d V. We change sign and divide by the frequency w
! to get the gruneisen parameter.
!
IF (frequency(ibnd,n) > 0.0_DP ) THEN
gruneisen(ibnd,n) = gruneisen(ibnd,n) / frequency(ibnd,n)
gruneisen(ibnd,n) = - gruneisen(ibnd,n) / frequency(ibnd,n)
ELSE
gruneisen(ibnd,n) = 0.0_DP
ENDIF
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