#!/bin/csh -f ## *** フォルダ構造 *** ## fccNiMn/─┬─analysis/ ## ├─in/─L10fccNiMn_FMG.in ## ├─out/ ## ├─data/ ## ├─fmg/ ## ├─template/┬─L10fccNiMn_AFM_Template.in ## │ ├─L10fccNiMn_NMG_Template.in ## │ ├─L10fccNiMn_FMG_Template.in ## │ └─L10fccNiMn_Template.fmg ## ├─L10fccNiMn.sh ## └─L10fccNiMn-Result.sh ## *** 格子定数のリスト *** set ABOHR_LIST=( 7.4 7.3 7.2 7.1 7.0 6.9 6.8 6.7 6.6 6.5 6.4 6.3 6.2 6.1 6.0 ) set XINI_LIST=( 0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 ) ## *** プロジェクト名 *** set PROJECT="L10fccNiMn" ## ポテンシャルファイル名 set POTENTIAL=${PROJECT} ## *** 繰り返し計算 *** foreach XINI ( ${XINI_LIST} ) set XIMN=`echo "100-${XINI}" | bc -l` ## 初期ポテンシャルの作成 if ( ! -e data/${POTENTIAL}_${XINI}_AFM ) then ## 強磁性ポテンシャル作成 sed 's/'XINI'/'${XINI}'/g' template/${PROJECT}_INI_Template.in | sed 's/'XIMN'/'${XIMN}'/g' > in/${PROJECT}_${XINI}_INI.in specx < in/${PROJECT}_${XINI}_INI.in > out/${PROJECT}_${XINI}_INI.out ## 反強磁性ポテンシャル作成 sed 's/'XINI'/'${XINI}'/g' template/${PROJECT}_Template.fmg > fmg/${PROJECT}_${XINI}.fmg fmg < fmg/${PROJECT}_${XINI}.fmg endif ## *** 格子定数変化 *** foreach ABOHR ( ${ABOHR_LIST} ) ## 反強磁性 if ( ! -e data/${POTENTIAL}_${XINI}_AFM_${ABOHR} ) then if ( -e data/${POTENTIAL}_${XINI}_AFM ) then cp data/${POTENTIAL}_${XINI}_AFM data/${POTENTIAL}_${XINI}_AFM_${ABOHR} endif endif sed 's/'ABOHR'/'${ABOHR}'/g' template/${PROJECT}_AFM_Template.in | sed 's/'XINI'/'${XINI}'/g' | sed 's/'XIMN'/'${XIMN}'/g' > in/${PROJECT}_${XINI}_AFM_${ABOHR}.in specx < in/${PROJECT}_${XINI}_AFM_${ABOHR}.in > out/${PROJECT}_${XINI}_AFM_${ABOHR}.out cp data/${POTENTIAL}_${XINI}_AFM_${ABOHR} data/${POTENTIAL}_${XINI}_AFM ## 強磁性 if ( ! -e data/${POTENTIAL}_${XINI}_FMG_${ABOHR} ) then if ( -e data/${POTENTIAL}_${XINI}_FMG ) then cp data/${POTENTIAL}_${XINI}_FMG data/${POTENTIAL}_${XINI}_FMG_${ABOHR} endif endif sed 's/'ABOHR'/'${ABOHR}'/g' template/${PROJECT}_FMG_Template.in | sed 's/'XINI'/'${XINI}'/g' | sed 's/'XIMN'/'${XIMN}'/g' > in/${PROJECT}_${XINI}_FMG_${ABOHR}.in specx < in/${PROJECT}_${XINI}_FMG_${ABOHR}.in > out/${PROJECT}_${XINI}_FMG_${ABOHR}.out cp data/${POTENTIAL}_${XINI}_FMG_${ABOHR} data/${POTENTIAL}_${XINI}_FMG ## 非磁性 if ( ! -e data/${POTENTIAL}_${XINI}_NMG_${ABOHR} ) then if ( -e data/${POTENTIAL}_${XINI}_NMG ) then cp data/${POTENTIAL}_${XINI}_NMG data/${POTENTIAL}_${XINI}_NMG_${ABOHR} endif endif sed 's/'ABOHR'/'${ABOHR}'/g' template/${PROJECT}_NMG_Template.in | sed 's/'XINI'/'${XINI}'/g' | sed 's/'XIMN'/'${XIMN}'/g' > in/${PROJECT}_${XINI}_NMG_${ABOHR}.in specx < in/${PROJECT}_${XINI}_NMG_${ABOHR}.in > out/${PROJECT}_${XINI}_NMG_${ABOHR}.out cp data/${POTENTIAL}_${XINI}_NMG_${ABOHR} data/${POTENTIAL}_${XINI}_NMG end end