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update 055_PW_OW example
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2 files changed

+13
-13
lines changed

2 files changed

+13
-13
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tests/01_PW/055_PW_OW/result.ref

Lines changed: 10 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -1,12 +1,12 @@
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
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Max_wfc_4 0.3141
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Max_wfc_5 0.4158
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Max_wfc_6 0.4405
1+
etotref -204.5154646827027
2+
etotperatomref -102.2577323414
3+
Max_wfc_1 0.9073
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Max_wfc_2 0.4681
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Max_wfc_3 0.3774
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Max_wfc_4 0.3421
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Max_wfc_5 0.4143
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Max_wfc_6 0.3726
99
pointgroupref T_d
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spacegroupref O_h
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nksibzref 1
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totaltimeref 0.37
11+
nksibzref 2
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totaltimeref 0.57

tests/integrate/tools/catch_properties.sh

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -421,8 +421,8 @@ fi
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# echo "$has_wfc_pw" ## test out_wfc_pw > 0
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#--------------------------------------------
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if ! test -z "$has_wfc_pw" && [ $has_wfc_pw == 1 ]; then
424-
if [[ ! -f OUT.autotest/WAVEFUNC1.txt ]];then
425-
echo "Can't find file OUT.autotest/WAVEFUNC1.txt"
424+
if [[ ! -f OUT.autotest/wfs1k1_pw.txt ]];then
425+
echo "Can't find file OUT.autotest/wfs1k1_pw.txt"
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exit 1
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fi
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awk 'BEGIN {max=0;read=0;band=1}
@@ -437,7 +437,7 @@ if ! test -z "$has_wfc_pw" && [ $has_wfc_pw == 1 ]; then
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if(sqrt($i*$i)>max) {max=sqrt($i*$i)}
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}
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}
440-
}' OUT.autotest/WAVEFUNC1.txt >> $1
440+
}' OUT.autotest/wfs1k1_pw.txt >> $1
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fi
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