From 38a20dc40e43fd67c759b615b5d67ed9a4af4e32 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 1 Mar 2024 15:11:49 +0100 Subject: [PATCH] Rename reference Graml2023 to Graml2024 --- docs/methods/properties/bandstructure_gw.md | 8 ++++---- src/common/bibliography.F | 7 ++++--- src/gw_utils.F | 4 ++-- 3 files changed, 10 insertions(+), 9 deletions(-) diff --git a/docs/methods/properties/bandstructure_gw.md b/docs/methods/properties/bandstructure_gw.md index adecab979b..c64d9134ee 100644 --- a/docs/methods/properties/bandstructure_gw.md +++ b/docs/methods/properties/bandstructure_gw.md @@ -225,7 +225,7 @@ convergence is found, the code terminates earlier. "SC_GW0_ITER 1" corresponds t ## 5. GW for 2D materials: Example monolayer MoS2 -There is also a periodic GW implementation [](#Graml2023) in CP2K that targets large cells of 2D +There is also a periodic GW implementation [](#Graml2024) in CP2K that targets large cells of 2D materials, for example defects or moiré structures. For computing the G0W0@LDA quasiparticle energy levels of monolayer MoS2, please use the input file @@ -350,9 +350,9 @@ Some remarks: - The computational parameters from the input file reach numerical convergence of the band gap within ~ 50 meV (TZVP basis set, 10 time/frequency points). Detailed convergence test is available - in the SI, Table S1 of [](#Graml2023) (SI is an ancillary file that can be downloaded via - [arXiv:2306.16066v1](https://arxiv.org/format/2306.16066) "Download source"). We recommend the - numerical parameters from the input file for large-scale GW calculations. + in the SI, Table S1 of [](#Graml2024) (SI is an ancillary file that can be downloaded + [here](https://ndownloader.figstatic.com/files/44545568)). We recommend the numerical parameters + from the input file for large-scale GW calculations. - The code also outputs SOC splittings of the levels based on the SOC parameters from Hartwigsen-Goedecker-Hutter pseudopotentials [](#Hartwigsen1998). DFT eigenvalues with SOC are diff --git a/src/common/bibliography.F b/src/common/bibliography.F index c60cf124d8..dd639d1fb9 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -89,8 +89,9 @@ MODULE bibliography Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, & cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, & Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, & - Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, & - Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023, Bussy2023, Wang2018, Zeng2023 + Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, & + Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, & + Bussy2023, Wang2018, Zeng2023, Graml2024 CONTAINS @@ -4890,7 +4891,7 @@ CONTAINS "ER"), & DOI="10.1063/5.0030764") - CALL add_reference(key=Graml2023, ISI_record=s2a( & + CALL add_reference(key=Graml2024, ISI_record=s2a( & "AU Graml, Maximilian", & " Zollner, Klaus", & " Hernangómez-Pérez, Daniel", & diff --git a/src/gw_utils.F b/src/gw_utils.F index 726c596ff2..8805ee1040 100644 --- a/src/gw_utils.F +++ b/src/gw_utils.F @@ -14,7 +14,7 @@ MODULE gw_utils USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_type - USE bibliography, ONLY: Graml2023,& + USE bibliography, ONLY: Graml2024,& cite_reference USE cell_types, ONLY: cell_type,& pbc @@ -122,7 +122,7 @@ CONTAINS CALL timeset(routineN, handle) - CALL cite_reference(Graml2023) + CALL cite_reference(Graml2024) CALL read_gw_input_parameters(bs_env, bs_sec)