From d3c906934ca1466726f055fcd9cdb2ea329ee1b9 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sat, 28 Dec 2024 08:00:05 +0900 Subject: [PATCH] Add wien2k supercell forces for the example --- example/Si-wien2k/README.md | 4 ++-- example/Si-wien2k/Si1_structS_scf.tar.xz | Bin 0 -> 89368 bytes 2 files changed, 2 insertions(+), 2 deletions(-) create mode 100644 example/Si-wien2k/Si1_structS_scf.tar.xz diff --git a/example/Si-wien2k/README.md b/example/Si-wien2k/README.md index 7e3e11a5..326091d9 100644 --- a/example/Si-wien2k/README.md +++ b/example/Si-wien2k/README.md @@ -24,9 +24,9 @@ Using 11x11x11 sampling mesh, lattice thermal conductivity is calculated by is calculated as 119.1 W/m-K at 300 K. This becomes, with 19x19x19 sampling mesh, 128.1 W/m-K. -The .scf files for supercells are found in `supercell_out.zip`. If phono3py +The .scf files for supercells are found in `Si1_structS_scf.tar.xz`. If phono3py is properly installed, the following command should work. ``` -% phono3py --cf3 supercell_out/Si.structS-{00001..00111}/Si.structS-{00001..00111}.scf +% phono3py --cf3 Si1_structS_scf/Si1.structS-{00001..00111}.scf ``` diff --git a/example/Si-wien2k/Si1_structS_scf.tar.xz b/example/Si-wien2k/Si1_structS_scf.tar.xz new file mode 100644 index 0000000000000000000000000000000000000000..57c5b8d553d68a2c71199429f3daa44e126dd85d GIT binary patch literal 89368 zcmV(tKvSXLM8LjE1SKNAFChJ zoB*0&x@SdBoJw62e+S2%3q~f(1=_ssGVs~j{KrBtx@Xob)>M+)VW1VsKY;^H7*NHVNJS(+UTW<-f*;6R4i{1Bxyj}0aGi5mpwap+(Arkdkke1+7%GMvv|zXY zjo>plx1I&rxSia=py2208o!Qpt_hJ8k`M=@4$B7)M~@e!?JBYwJsOl7)5&ZqNK5c) z88r6sG7(^NbYrs8Y_m?_QO;c`#czc4K+w$7l*&}f=HQbMQfj?z zu$k25fulUWMBjd<$5T)PpHeg}x8B=7TULb+V#Uk|>a+o@^D=AeHHf)L`sX`u_VQq? zY57u-s$E9U-XIgyEKWGK!e{x!qyAh9o@{Y)D(~-)IGO_jSgBQRf;g;de|)sQm@1KR zjk55Yu7qVFmR`mQz9qb1t<6sw=LE@|B@=vL_fCE_z#?oxirNB}Jy%jq6*$9{pBQxM 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