From d78859e8719894646ee4b416a401676c40ff8eff Mon Sep 17 00:00:00 2001 From: dalcorso Date: Mon, 3 Sep 2018 16:06:24 +0200 Subject: [PATCH] The plotted Gruneisen parameters have the wrong sign when lmurn=.TRUE. (in versions 0.9.0 and 1.0.0). (Thanks to C. Malica for reporting the problem) --- src/write_gruneisen_band.f90 | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/write_gruneisen_band.f90 b/src/write_gruneisen_band.f90 index 95ad2dda..43592628 100644 --- a/src/write_gruneisen_band.f90 +++ b/src/write_gruneisen_band.f90 @@ -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