diff --git a/src/commands/wav3d.rs b/src/commands/wav3d.rs index 13f2442..8efe67b 100644 --- a/src/commands/wav3d.rs +++ b/src/commands/wav3d.rs @@ -176,10 +176,10 @@ I suggest providing `gamma_half` argument to avoid confusion."); info!("Reading POSCAR: {:?}", &self.poscar); let pos = Poscar::from_file(&self.poscar)?; - let ngrid = wav.ngrid; + let wngrid = wav.ngrid; let efermi = wav.efermi; let eigs = wav.band_eigs.clone(); - let factor = ngrid.iter().product::() as f64 * 8.0; + let factor = wngrid.iter().product::() as f64 * 8.0; let has_normsquared = self.output_parts.iter().any(|s| s == "normsquared" || s == "ns"); let has_real = self.output_parts.iter().any(|s| s == "real" || s == "re" || s == "reim"); @@ -221,7 +221,7 @@ I suggest providing `gamma_half` argument to avoid confusion."); .map(|v| v as u64 - 1) .collect::>(); - let ngrid = self.ngrid.as_ref().map(|g| { [g[0], g[1], g[2]] }).unwrap_or(wav.ngrid); + let ngrid = self.ngrid.as_ref().map(|g| { [g[0], g[1], g[2]] }).unwrap_or([wngrid[0] * 2, wngrid[1] * 2, wngrid[2] * 2]); let indices = iproduct!(ispins, ikpoints, ibands) .collect::>();