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lines changed Original file line number Diff line number Diff line change 1- etotref -197.1405644417894
2- etotperatomref -98.5702822209
3- Max_wfc_1 0.8113
4- Max_wfc_2 0.4031
5- Max_wfc_3 0.4073
6- Max_wfc_4 0.3141
7- Max_wfc_5 0.4158
8- Max_wfc_6 0.4405
1+ etotref -204.5154646827027
2+ etotperatomref -102.2577323414
3+ Max_wfc_1 0.9073
4+ Max_wfc_2 0.4681
5+ Max_wfc_3 0.3774
6+ Max_wfc_4 0.3421
7+ Max_wfc_5 0.4143
8+ Max_wfc_6 0.3726
99pointgroupref T_d
1010spacegroupref O_h
11- nksibzref 1
12- totaltimeref 0.37
11+ nksibzref 2
12+ totaltimeref 0.57
Original file line number Diff line number Diff line change 421421# echo "$has_wfc_pw" ## test out_wfc_pw > 0
422422# --------------------------------------------
423423if ! test -z " $has_wfc_pw " && [ $has_wfc_pw == 1 ]; then
424- if [[ ! -f OUT.autotest/WAVEFUNC1 .txt ]]; then
425- echo " Can't find file OUT.autotest/WAVEFUNC1 .txt"
424+ if [[ ! -f OUT.autotest/wfs1k1_pw .txt ]]; then
425+ echo " Can't find file OUT.autotest/wfs1k1_pw .txt"
426426 exit 1
427427 fi
428428 awk ' BEGIN {max=0;read=0;band=1}
@@ -437,7 +437,7 @@ if ! test -z "$has_wfc_pw" && [ $has_wfc_pw == 1 ]; then
437437 if(sqrt($i*$i)>max) {max=sqrt($i*$i)}
438438 }
439439 }
440- }' OUT.autotest/WAVEFUNC1 .txt >> $1
440+ }' OUT.autotest/wfs1k1_pw .txt >> $1
441441fi
442442
443443
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