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Upgrade refs files, to avoid fluctuations in location of density/magnetization extrema

This commit is contained in:
gonze 2022-04-06 09:21:01 +02:00
parent bfdff55a52
commit 9a3daa1cd7
152 changed files with 2593 additions and 2593 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
developers/maintainers/change.sh
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@ -9,7 +9,7 @@ for file in "$@"
do do
echo "working on $file" echo "working on $file"
rm -f tmp.file rm -f tmp.file
sed -e 's!npkpt!np_spkpt!' $file > tmp.file sed -e 's! Next minimum= !)Next minimum= !' $file > tmp.file
echo "changes done " echo "changes done "
# put the modified file at the correct place # put the modified file at the correct place
mv tmp.file $file mv tmp.file $file

8
tests/etsf_io/Refs/t30.abo
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@ -548,10 +548,10 @@ vkbd -0.6808E-03 -0.7624E-02
-1.35245 -0.66109 -0.65587 -0.64987 0.37173 0.43147 0.62085 0.66033 -1.35245 -0.66109 -0.65587 -0.64987 0.37173 0.43147 0.62085 0.66033
0.89502 1.08304 0.89502 1.08304
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.0229E+00 at reduced coord. 0.4688 0.5000 0.5938 ) Maximum= 1.0229E+00 at reduced coord. 0.4688 0.5000 0.5938
Next maximum= 1.0229E+00 at reduced coord. 0.4375 0.5000 0.5938 )Next maximum= 1.0229E+00 at reduced coord. 0.4375 0.5000 0.5938
Minimum= 1.6308E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.6308E-03 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 2.1978E-03 at reduced coord. 0.0313 0.0000 0.0000 )Next minimum= 2.1978E-03 at reduced coord. 0.0313 0.0000 0.0000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
== END DATASET(S) ============================================================== == END DATASET(S) ==============================================================

8
tests/fast/Refs/t00.abo
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@ -860,10 +860,10 @@ force_length_stats: {min: 4.67469019E-07, max: 4.67469019E-07, mean: 4.674
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33917 -0.33917
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9382E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.9382E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.7178E-01 at reduced coord. 0.9583 0.0000 0.0000 )Next maximum= 1.7178E-01 at reduced coord. 0.9583 0.0000 0.0000
Minimum= 1.8306E-08 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.8306E-08 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.8782E-08 at reduced coord. 0.4583 0.5000 0.5000 )Next minimum= 1.8782E-08 at reduced coord. 0.4583 0.5000 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/fast/Refs/t02.abo
View File

@ -345,10 +345,10 @@ force_length_stats: {min: 7.98861004E-03, max: 7.98861004E-03, mean: 7.988
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.90454 -9.90454
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.3090E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.3090E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.2506E-01 at reduced coord. 0.0139 0.0000 0.0000 )Next maximum= 2.2506E-01 at reduced coord. 0.0139 0.0000 0.0000
Minimum= 0.0000E+00 at reduced coord. 0.4444 0.1250 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.4444 0.1250 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.4583 0.1250 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.4583 0.1250 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/fast/Refs/t03.abo
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@ -400,10 +400,10 @@ force_length_stats: {min: 7.10036714E-31, max: 7.10036714E-31, mean: 7.100
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-2.17720 0.70858 3.54978 4.94690 -2.17720 0.70858 3.54978 4.94690
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.8616E-02 at reduced coord. 0.1250 0.1250 0.6250 ) Maximum= 8.8616E-02 at reduced coord. 0.1250 0.1250 0.6250
Next maximum= 8.8616E-02 at reduced coord. 0.1250 0.6250 0.1250 )Next maximum= 8.8616E-02 at reduced coord. 0.1250 0.6250 0.1250
Minimum= 3.2389E-03 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 3.2389E-03 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 3.2389E-03 at reduced coord. 0.7500 0.7500 0.7500 )Next minimum= 3.2389E-03 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms

32
tests/fast/Refs/t20.abo
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@ -1264,32 +1264,32 @@ force_length_stats: {min: 1.67623042E-05, max: 1.67623042E-05, mean: 1.676
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.78965 -5.25775 -2.21784 -8.78965 -5.25775 -2.21784
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1294E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 8.1294E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 8.1294E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 8.1294E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 1.5935E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5935E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6657E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.6657E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0114E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.0114E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.0114E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0114E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 7.4245E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4245E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7819E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.7819E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1181E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.1181E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.1181E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.1181E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 8.5104E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.5104E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8750E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.8750E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8770E-02 at reduced coord. 0.8667 0.8500 0.9000 ) Maximum= 1.8770E-02 at reduced coord. 0.8667 0.8500 0.9000
Next maximum= 1.8770E-02 at reduced coord. 0.1333 0.8500 0.9000 )Next maximum= 1.8770E-02 at reduced coord. 0.1333 0.8500 0.9000
Minimum= -1.8053E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8053E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8053E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8053E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2768E-01 at reduced coord. 0.0000 0.6500 0.7000 ) Maximum= 6.2768E-01 at reduced coord. 0.0000 0.6500 0.7000
Next maximum= 6.2768E-01 at reduced coord. 0.0000 0.3500 0.7000 )Next maximum= 6.2768E-01 at reduced coord. 0.0000 0.3500 0.7000
Minimum= -6.8142E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8142E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7222E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7222E-02 at reduced coord. 0.5000 0.5000 0.5000

32
tests/fast/Refs/t21.abo
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@ -3161,32 +3161,32 @@ force_length_stats: {min: 1.71221021E-04, max: 1.71221021E-04, mean: 1.712
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.79253 -5.25686 -2.21766 -8.79253 -5.25686 -2.21766
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1402E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 8.1402E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 8.1402E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 8.1402E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 1.5913E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5913E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6638E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.6638E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0167E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.0167E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.0167E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0167E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 7.4141E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4141E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7733E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.7733E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1235E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.1235E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.1235E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.1235E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 8.4985E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.4985E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8649E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.8649E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8780E-02 at reduced coord. 0.8667 0.8500 0.9000 ) Maximum= 1.8780E-02 at reduced coord. 0.8667 0.8500 0.9000
Next maximum= 1.8780E-02 at reduced coord. 0.1333 0.8500 0.9000 )Next maximum= 1.8780E-02 at reduced coord. 0.1333 0.8500 0.9000
Minimum= -1.8063E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8063E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8063E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8063E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2803E-01 at reduced coord. 0.0000 0.6500 0.7000 ) Maximum= 6.2803E-01 at reduced coord. 0.0000 0.6500 0.7000
Next maximum= 6.2803E-01 at reduced coord. 0.0000 0.3500 0.7000 )Next maximum= 6.2803E-01 at reduced coord. 0.0000 0.3500 0.7000
Minimum= -6.8152E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8152E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7252E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7252E-02 at reduced coord. 0.5000 0.5000 0.5000

32
tests/fast/Refs/t23.abo
View File

@ -263,32 +263,32 @@ force_length_stats: {min: null, max: null, mean: null, }
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-6.04772 -3.97464 3.92317 6.41509 7.09141 7.09141 8.86344 8.86344 -6.04772 -3.97464 3.92317 6.41509 7.09141 7.09141 8.86344 8.86344
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7261E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 7.7261E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 7.5218E-02 at reduced coord. 0.0417 0.0000 0.0000 )Next maximum= 7.5218E-02 at reduced coord. 0.0417 0.0000 0.0000
Minimum= 2.6458E-03 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 2.6458E-03 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 2.7199E-03 at reduced coord. 0.0417 0.5000 0.5000 )Next minimum= 2.7199E-03 at reduced coord. 0.0417 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.1065E-02 at reduced coord. 0.1250 0.8750 0.1250 ) Maximum= 4.1065E-02 at reduced coord. 0.1250 0.8750 0.1250
Next maximum= 4.1065E-02 at reduced coord. 0.1250 0.8750 0.8750 )Next maximum= 4.1065E-02 at reduced coord. 0.1250 0.8750 0.8750
Minimum= 1.2642E-03 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.2642E-03 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.3014E-03 at reduced coord. 0.0417 0.5000 0.5000 )Next minimum= 1.3014E-03 at reduced coord. 0.0417 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 3.8888E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 3.8888E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 3.7834E-02 at reduced coord. 0.0417 0.0000 0.0000 )Next maximum= 3.7834E-02 at reduced coord. 0.0417 0.0000 0.0000
Minimum= 1.3816E-03 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.3816E-03 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.4184E-03 at reduced coord. 0.0417 0.5000 0.5000 )Next minimum= 1.4184E-03 at reduced coord. 0.0417 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 2.4887E-02 at reduced coord. 0.1667 0.1250 0.8125 ) Maximum= 2.4887E-02 at reduced coord. 0.1667 0.1250 0.8125
Next maximum= 2.4887E-02 at reduced coord. 0.1667 0.8125 0.1250 )Next maximum= 2.4887E-02 at reduced coord. 0.1667 0.8125 0.1250
Minimum= -1.3129E-03 at reduced coord. 0.3750 0.0000 0.0000 Minimum= -1.3129E-03 at reduced coord. 0.3750 0.0000 0.0000
Next minimum= -1.3129E-03 at reduced coord. 0.6250 0.0000 0.0000 Next minimum= -1.3129E-03 at reduced coord. 0.6250 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 4.7898E-01 at reduced coord. 0.1250 0.2500 0.7500 ) Maximum= 4.7898E-01 at reduced coord. 0.1250 0.2500 0.7500
Next maximum= 4.7898E-01 at reduced coord. 0.1250 0.2500 0.2500 )Next maximum= 4.7898E-01 at reduced coord. 0.1250 0.2500 0.2500
Minimum= -4.4372E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -4.4372E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -4.3020E-02 at reduced coord. 0.0417 0.5000 0.5000 Next minimum= -4.3020E-02 at reduced coord. 0.0417 0.5000 0.5000

8
tests/fast/Refs/t24.abo
View File

@ -614,10 +614,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 7, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 7, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-18.21941 -15.96257 -15.89837 -15.84605 -7.11377 -6.66158 -6.53575 -18.21941 -15.96257 -15.89837 -15.84605 -7.11377 -6.66158 -6.53575
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.8549E-01 at reduced coord. 0.0833 0.9167 0.9583 ) Maximum= 3.8549E-01 at reduced coord. 0.0833 0.9167 0.9583
Next maximum= 3.8549E-01 at reduced coord. 0.0417 0.9167 0.9583 )Next maximum= 3.8549E-01 at reduced coord. 0.0417 0.9167 0.9583
Minimum= 2.8754E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 2.8754E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 9.5965E-04 at reduced coord. 0.2500 0.2500 0.2500 )Next minimum= 9.5965E-04 at reduced coord. 0.2500 0.2500 0.2500
Integrated= 1.4000E+01 Integrated= 1.4000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/fast/Refs/t27.abo
View File

@ -772,10 +772,10 @@ force_length_stats: {min: 8.23686694E-08, max: 3.88926639E-07, mean: 2.457
-5.09006 -3.13167 -3.13167 -3.13167 -0.36997 -0.36997 -0.36997 2.00822 -5.09006 -3.13167 -3.13167 -3.13167 -0.36997 -0.36997 -0.36997 2.00822
2.28982 2.28982 2.28982 3.60963 3.60963 3.60963 5.13863 5.13863 2.28982 2.28982 2.28982 3.60963 3.60963 3.60963 5.13863 5.13863
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.7993E-02 at reduced coord. 0.1250 0.1250 0.1250 ) Maximum= 8.7993E-02 at reduced coord. 0.1250 0.1250 0.1250
Next maximum= 8.7993E-02 at reduced coord. 0.3750 0.1250 0.3750 )Next maximum= 8.7993E-02 at reduced coord. 0.3750 0.1250 0.3750
Minimum= 3.4763E-03 at reduced coord. 0.7500 0.7500 0.7500 ) Minimum= 3.4763E-03 at reduced coord. 0.7500 0.7500 0.7500
Next minimum= 3.4763E-03 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 3.4763E-03 at reduced coord. 0.0000 0.5000 0.0000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/fast/Refs/t30.abo
View File

@ -497,10 +497,10 @@ force_length_stats: {min: 9.20166863E-23, max: 9.20166863E-23, mean: 9.201
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-3.07722 -0.29262 2.45073 3.66369 -3.07722 -0.29262 2.45073 3.66369
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.2781E-02 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 8.2781E-02 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 8.2781E-02 at reduced coord. 0.0000 0.5000 0.0000 )Next maximum= 8.2781E-02 at reduced coord. 0.0000 0.5000 0.0000
Minimum= 2.8491E-03 at reduced coord. 0.4000 0.4000 0.3000 ) Minimum= 2.8491E-03 at reduced coord. 0.4000 0.4000 0.3000
Next minimum= 2.8491E-03 at reduced coord. 0.4000 0.3000 0.4000 )Next minimum= 2.8491E-03 at reduced coord. 0.4000 0.3000 0.4000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms

192
tests/libxc/Refs/t01.abo
View File

@ -1083,10 +1083,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54437 -0.54437
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6736E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6736E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4507E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4507E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3789E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3789E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3802E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3802E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -1271,10 +1271,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54437 -0.54437
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6736E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6736E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4507E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4507E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3789E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3789E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3802E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3802E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -1464,10 +1464,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54444 -0.54444
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6720E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6720E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4492E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4492E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3857E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3857E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3870E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3870E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -1652,10 +1652,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54444 -0.54444
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6720E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6720E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4492E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4492E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3857E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3857E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3870E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3870E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -1845,10 +1845,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53582 -0.53582
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6416E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6416E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4215E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4215E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 8.0704E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 8.0704E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 8.0730E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 8.0730E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2033,10 +2033,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53582 -0.53582
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6416E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6416E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4215E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4215E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 8.0704E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 8.0704E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 8.0730E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 8.0730E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2226,10 +2226,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54761 -0.54761
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6699E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6699E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4473E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4473E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3629E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3629E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3643E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3643E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2414,10 +2414,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54761 -0.54761
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6699E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6699E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4473E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4473E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3629E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3629E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3643E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3643E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2607,10 +2607,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54456 -0.54456
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6731E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6731E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4503E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4503E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3712E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3712E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3725E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3725E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2795,10 +2795,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54456 -0.54456
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6731E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6731E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4503E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4503E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 7.3712E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.3712E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.3725E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.3725E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2988,10 +2988,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.55888 -0.55888
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7484E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7484E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5183E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5183E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.7407E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.7407E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.7413E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 6.7413E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -3176,10 +3176,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.55888 -0.55888
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7484E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7484E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5183E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5183E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.7407E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.7407E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.7413E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 6.7413E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -3369,10 +3369,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.56658 -0.56658
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7590E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7590E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5280E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5280E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.7265E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.7265E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.7269E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 6.7269E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -3557,10 +3557,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.56658 -0.56658
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7590E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7590E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5280E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5280E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.7265E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.7265E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.7269E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 6.7269E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -3750,10 +3750,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.55647 -0.55647
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7471E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7471E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5180E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5180E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.4648E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.4648E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.4661E-05 at reduced coord. 0.4844 0.5000 0.5000 )Next minimum= 6.4661E-05 at reduced coord. 0.4844 0.5000 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -3938,10 +3938,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.55647 -0.55647
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7471E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7471E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5180E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5180E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.4648E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.4648E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.4661E-05 at reduced coord. 0.4844 0.5000 0.5000 )Next minimum= 6.4661E-05 at reduced coord. 0.4844 0.5000 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -4131,10 +4131,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.57582 -0.57582
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7455E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7455E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5166E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5166E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.3387E-05 at reduced coord. 0.5000 0.4844 0.5000 ) Minimum= 6.3387E-05 at reduced coord. 0.5000 0.4844 0.5000
Next minimum= 6.3387E-05 at reduced coord. 0.5000 0.5156 0.5000 )Next minimum= 6.3387E-05 at reduced coord. 0.5000 0.5156 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -4319,10 +4319,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.57582 -0.57582
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7455E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7455E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5166E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5166E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.3387E-05 at reduced coord. 0.5000 0.4844 0.5000 ) Minimum= 6.3387E-05 at reduced coord. 0.5000 0.4844 0.5000
Next minimum= 6.3387E-05 at reduced coord. 0.5000 0.5156 0.5000 )Next minimum= 6.3387E-05 at reduced coord. 0.5000 0.5156 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -4512,10 +4512,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.57238 -0.57238
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7432E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7432E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5144E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5144E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.3314E-05 at reduced coord. 0.5000 0.4844 0.5000 ) Minimum= 6.3314E-05 at reduced coord. 0.5000 0.4844 0.5000
Next minimum= 6.3314E-05 at reduced coord. 0.5000 0.5156 0.5000 )Next minimum= 6.3314E-05 at reduced coord. 0.5000 0.5156 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -4700,10 +4700,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.57238 -0.57238
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7432E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7432E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5144E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5144E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.3314E-05 at reduced coord. 0.5000 0.4844 0.5000 ) Minimum= 6.3314E-05 at reduced coord. 0.5000 0.4844 0.5000
Next minimum= 6.3314E-05 at reduced coord. 0.5000 0.5156 0.5000 )Next minimum= 6.3314E-05 at reduced coord. 0.5000 0.5156 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -4893,10 +4893,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.58567 -0.58567
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7121E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7121E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4879E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4879E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.4844 ) Minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.4844
Next minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.5156 )Next minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.5156
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -5081,10 +5081,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.58567 -0.58567
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7121E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7121E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4879E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.4879E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.4844 ) Minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.4844
Next minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.5156 )Next minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.5156
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -5274,10 +5274,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54979 -0.54979
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7302E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7302E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5019E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5019E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.8988E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.8988E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.8995E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 6.8995E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -5462,10 +5462,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54979 -0.54979
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7302E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7302E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5019E+00 at reduced coord. 0.0000 0.0000 0.9844 )Next maximum= 2.5019E+00 at reduced coord. 0.0000 0.0000 0.9844
Minimum= 6.8988E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.8988E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.8995E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 6.8995E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

4
tests/libxc/Refs/t08.abo
View File

@ -368,8 +368,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.4424E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.4424E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 3.7717E-08 at reduced coord. 0.5500 0.4500 0.4333 ) Minimum= 3.7717E-08 at reduced coord. 0.5500 0.4500 0.4333
Integrated= 3.1225E+00 Integrated= 3.1225E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------

4
tests/libxc/Refs/t09.abo
View File

@ -407,8 +407,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.7964E+00 at reduced coord. 0.2500 0.2500 0.2500 ) Maximum= 1.7964E+00 at reduced coord. 0.2500 0.2500 0.2500
Minimum= 1.5266E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.5266E-02 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.1290E+00 Integrated= 8.1290E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------

20
tests/libxc/Refs/t13.abo
View File

@ -264,8 +264,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.6528E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.6528E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 7.0405E-06 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.0405E-06 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.4843E+00 Integrated= 3.4843E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
@ -434,8 +434,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.3298E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.3298E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.1882E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.1882E-05 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.1978E+00 Integrated= 3.1978E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
@ -596,8 +596,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.3020E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.3020E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.8532E-06 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.8532E-06 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.4424E+00 Integrated= 3.4424E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
@ -766,8 +766,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.2067E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.2067E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.3691E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.3691E-05 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.0031E+00 Integrated= 3.0031E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
@ -928,8 +928,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.3042E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.3042E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.1497E-06 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.1497E-06 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.4907E+00 Integrated= 3.4907E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------

8
tests/libxc/Refs/t19.abo
View File

@ -431,8 +431,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.2287E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.2287E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9223E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 4.9223E-05 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.1639E+00 Integrated= 8.1639E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
@ -580,8 +580,8 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 1.2287E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.2287E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9223E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 4.9223E-05 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.1639E+00 Integrated= 8.1639E+00
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------

16
tests/libxc/Refs/t44.abo
View File

@ -936,10 +936,10 @@ force_length_stats: {min: 4.62788012E-24, max: 4.62788012E-24, mean: 4.627
-12.64347 10.78229 10.78229 10.78229 16.01371 16.01371 16.01373 23.35749 -12.64347 10.78229 10.78229 10.78229 16.01371 16.01371 16.01373 23.35749
28.57513 36.32216 36.32216 37.16387 37.16387 37.16391 28.57513 36.32216 36.32216 37.16387 37.16387 37.16391
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7776E-01 at reduced coord. 0.1333 0.1333 0.6000 ) Maximum= 2.7776E-01 at reduced coord. 0.1333 0.1333 0.6000
Next maximum= 2.7776E-01 at reduced coord. 0.1333 0.6000 0.1333 )Next maximum= 2.7776E-01 at reduced coord. 0.1333 0.6000 0.1333
Minimum= 1.5001E-02 at reduced coord. 0.7333 0.7333 0.7333 ) Minimum= 1.5001E-02 at reduced coord. 0.7333 0.7333 0.7333
Next minimum= 1.5001E-02 at reduced coord. 0.8000 0.7333 0.7333 )Next minimum= 1.5001E-02 at reduced coord. 0.8000 0.7333 0.7333
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2655,10 +2655,10 @@ force_length_stats: {min: 3.06978839E-24, max: 3.06978839E-24, mean: 3.069
-15.44997 9.98103 9.98103 9.98104 16.83094 16.83094 16.83097 24.58471 -15.44997 9.98103 9.98103 9.98104 16.83094 16.83094 16.83097 24.58471
29.63886 37.48748 37.48748 38.41784 38.41784 38.41789 29.63886 37.48748 37.48748 38.41784 38.41784 38.41789
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.8031E-01 at reduced coord. 0.1333 0.1333 0.6000 ) Maximum= 2.8031E-01 at reduced coord. 0.1333 0.1333 0.6000
Next maximum= 2.8031E-01 at reduced coord. 0.1333 0.6000 0.1333 )Next maximum= 2.8031E-01 at reduced coord. 0.1333 0.6000 0.1333
Minimum= 1.4699E-02 at reduced coord. 0.7333 0.7333 0.7333 ) Minimum= 1.4699E-02 at reduced coord. 0.7333 0.7333 0.7333
Next minimum= 1.4699E-02 at reduced coord. 0.8000 0.7333 0.7333 )Next minimum= 1.4699E-02 at reduced coord. 0.8000 0.7333 0.7333
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms

16
tests/libxc/Refs/t45.abo
View File

@ -955,10 +955,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
5.67803 31.90543 31.90543 31.90543 35.81330 35.81330 35.81330 40.40647 5.67803 31.90543 31.90543 31.90543 35.81330 35.81330 35.81330 40.40647
44.29632 53.65244 53.65244 53.65244 54.14773 54.14773 44.29632 53.65244 53.65244 53.65244 54.14773 54.14773
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.4497E-01 at reduced coord. 0.1333 0.1333 0.6000 ) Maximum= 2.4497E-01 at reduced coord. 0.1333 0.1333 0.6000
Next maximum= 2.4497E-01 at reduced coord. 0.1333 0.6000 0.1333 )Next maximum= 2.4497E-01 at reduced coord. 0.1333 0.6000 0.1333
Minimum= 2.2325E-02 at reduced coord. 0.7333 0.7333 0.7333 ) Minimum= 2.2325E-02 at reduced coord. 0.7333 0.7333 0.7333
Next minimum= 2.2325E-02 at reduced coord. 0.8000 0.7333 0.7333 )Next minimum= 2.2325E-02 at reduced coord. 0.8000 0.7333 0.7333
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -2647,10 +2647,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
-11.42388 15.51080 15.51080 15.51080 22.05230 22.05230 22.05230 26.61473 -11.42388 15.51080 15.51080 15.51080 22.05230 22.05230 22.05230 26.61473
33.16355 41.60126 41.60126 42.89624 42.89624 42.89624 33.16355 41.60126 41.60126 42.89624 42.89624 42.89624
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7354E-01 at reduced coord. 0.1333 0.1333 0.6000 ) Maximum= 2.7354E-01 at reduced coord. 0.1333 0.1333 0.6000
Next maximum= 2.7354E-01 at reduced coord. 0.1333 0.6000 0.1333 )Next maximum= 2.7354E-01 at reduced coord. 0.1333 0.6000 0.1333
Minimum= 1.5062E-02 at reduced coord. 0.7333 0.7333 0.7333 ) Minimum= 1.5062E-02 at reduced coord. 0.7333 0.7333 0.7333
Next minimum= 1.5062E-02 at reduced coord. 0.8000 0.7333 0.7333 )Next minimum= 1.5062E-02 at reduced coord. 0.8000 0.7333 0.7333
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms

24
tests/libxc/Refs/t53.abo
View File

@ -673,10 +673,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14102 -0.02607 0.03141 0.20427 0.60863 -0.14102 -0.02607 0.03141 0.20427 0.60863
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7676E-01 at reduced coord. 0.0625 0.0625 0.8125 ) Maximum= 2.7676E-01 at reduced coord. 0.0625 0.0625 0.8125
Next maximum= 2.7676E-01 at reduced coord. 0.1875 0.1875 0.4375 )Next maximum= 2.7676E-01 at reduced coord. 0.1875 0.1875 0.4375
Minimum= 1.1842E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.1842E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.1842E-02 at reduced coord. 0.7500 0.7500 0.7500 )Next minimum= 1.1842E-02 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -962,10 +962,10 @@ force_length_stats: {min: 1.93350272E-20, max: 1.93350272E-20, mean: 1.933
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.21922 -0.09319 -0.02551 0.15813 0.63810 -0.21922 -0.09319 -0.02551 0.15813 0.63810
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7427E-01 at reduced coord. 0.0625 0.0625 0.8125 ) Maximum= 2.7427E-01 at reduced coord. 0.0625 0.0625 0.8125
Next maximum= 2.7427E-01 at reduced coord. 0.1875 0.1875 0.4375 )Next maximum= 2.7427E-01 at reduced coord. 0.1875 0.1875 0.4375
Minimum= 1.1742E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.1742E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.1742E-02 at reduced coord. 0.7500 0.7500 0.7500 )Next minimum= 1.1742E-02 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -1229,10 +1229,10 @@ force_length_stats: {min: 5.32560282E-20, max: 5.32560282E-20, mean: 5.325
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.21922 -0.09319 -0.02551 0.15813 0.63810 -0.21922 -0.09319 -0.02551 0.15813 0.63810
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7427E-01 at reduced coord. 0.0625 0.0625 0.8125 ) Maximum= 2.7427E-01 at reduced coord. 0.0625 0.0625 0.8125
Next maximum= 2.7427E-01 at reduced coord. 0.1875 0.1875 0.4375 )Next maximum= 2.7427E-01 at reduced coord. 0.1875 0.1875 0.4375
Minimum= 1.1742E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.1742E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.1742E-02 at reduced coord. 0.7500 0.7500 0.7500 )Next minimum= 1.1742E-02 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms

80
tests/mpiio/Refs/t99_MPI4.abo
View File

@ -883,34 +883,34 @@ _setup2: Arith. and geom. avg. npw (full set) are 135.500 135.484
0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Components of total free energy (in Hartree) : Components of total free energy (in Hartree) :
@ -1583,34 +1583,34 @@ _setup2: Arith. and geom. avg. npw (full set) are 135.500 135.484
0.95825 0.03628 0.00103 0.00184 0.00161 0.00141 0.00155 0.00118 0.95825 0.03628 0.00103 0.00184 0.00161 0.00141 0.00155 0.00118
0.00112 0.00116 0.00112 0.00116
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9519E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.9519E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.9519E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.9519E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.1186E-02 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 1.1186E-02 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 1.1186E-02 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 1.1186E-02 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.5932E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.5932E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.5932E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.5932E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.5932E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.5932E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.5932E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.5932E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Components of total free energy (in Hartree) : Components of total free energy (in Hartree) :

8
tests/paral/Refs/t03_MPI1.abo
View File

@ -625,10 +625,10 @@ force_length_stats: {min: 9.72498583E-03, max: 1.99127034E-01, mean: 8.741
-4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710 -4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710
-1.10369 -0.93166 -0.02318 0.54575 -1.10369 -0.93166 -0.02318 0.54575
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7411E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7411E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7411E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7411E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5452E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5452E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5452E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5452E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/paral/Refs/t03_MPI2.abo
View File

@ -625,10 +625,10 @@ force_length_stats: {min: 9.72498583E-03, max: 1.99127034E-01, mean: 8.741
-4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710 -4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710
-1.10369 -0.93166 -0.02318 0.54575 -1.10369 -0.93166 -0.02318 0.54575
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7411E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7411E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7411E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7411E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5452E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5452E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5452E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5452E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/paral/Refs/t03_MPI4.abo
View File

@ -625,10 +625,10 @@ force_length_stats: {min: 9.72498583E-03, max: 1.99127034E-01, mean: 8.741
-4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710 -4.86366 -4.55657 -4.33790 -4.03951 -2.99327 -2.79842 -2.24740 -1.92710
-1.10369 -0.93166 -0.02318 0.54575 -1.10369 -0.93166 -0.02318 0.54575
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7411E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7411E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7411E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7411E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5452E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5452E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5452E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5452E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

16
tests/paral/Refs/t31_MPI10.abo
View File

@ -3429,10 +3429,10 @@ force_length_stats: {min: 3.64511191E-04, max: 3.78666661E-03, mean: 1.660
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.7870E-02 at reduced coord. 0.4333 0.8167 0.0667 ) Maximum= 5.7870E-02 at reduced coord. 0.4333 0.8167 0.0667
Next maximum= 5.7813E-02 at reduced coord. 0.9333 0.0667 0.6833 )Next maximum= 5.7813E-02 at reduced coord. 0.9333 0.0667 0.6833
Minimum= 1.9480E-03 at reduced coord. 0.0000 0.7500 0.7500 ) Minimum= 1.9480E-03 at reduced coord. 0.0000 0.7500 0.7500
Next minimum= 1.9492E-03 at reduced coord. 0.7500 0.7500 0.2500 )Next minimum= 1.9492E-03 at reduced coord. 0.7500 0.7500 0.2500
Integrated= 7.6800E+02 Integrated= 7.6800E+02
--- !EnergyTerms --- !EnergyTerms
@ -5810,10 +5810,10 @@ force_length_stats: {min: 1.37831720E-04, max: 3.10457500E-03, mean: 1.253
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.7785E-02 at reduced coord. 0.3167 0.9333 0.6833 ) Maximum= 5.7785E-02 at reduced coord. 0.3167 0.9333 0.6833
Next maximum= 5.7731E-02 at reduced coord. 0.6833 0.1833 0.5667 )Next maximum= 5.7731E-02 at reduced coord. 0.6833 0.1833 0.5667
Minimum= 1.9518E-03 at reduced coord. 0.0000 0.0000 0.7500 ) Minimum= 1.9518E-03 at reduced coord. 0.0000 0.0000 0.7500
Next minimum= 1.9594E-03 at reduced coord. 0.2500 0.2500 0.7500 )Next minimum= 1.9594E-03 at reduced coord. 0.2500 0.2500 0.7500
Integrated= 7.6800E+02 Integrated= 7.6800E+02
--- !EnergyTerms --- !EnergyTerms

8
tests/paral/Refs/t51_MPI1.abo
View File

@ -1048,10 +1048,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887 2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750 ) Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750
Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750 )Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750
Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/paral/Refs/t51_MPI10.abo
View File

@ -1048,10 +1048,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887 2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750 ) Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750
Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750 )Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750
Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/paral/Refs/t51_MPI2.abo
View File

@ -1048,10 +1048,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887 2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750 ) Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750
Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750 )Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750
Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/paral/Refs/t51_MPI4.abo
View File

@ -1048,10 +1048,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887 2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750 ) Maximum= 3.3277E-02 at reduced coord. 0.8125 0.8750 0.8750
Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750 )Next maximum= 3.3277E-02 at reduced coord. 0.4375 0.8750 0.8750
Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 8.1475E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0537E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

72
tests/paral/Refs/t83_MPI10.abo
View File

@ -882,40 +882,40 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
1.00000 1.00000 0.53168 0.53168 0.46826 0.46826 0.00116 0.00116 1.00000 1.00000 0.53168 0.53168 0.46826 0.46826 0.00116 0.00116
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5209E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5209E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0278 0.9722 )Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0278 0.9722
Minimum= 3.3079E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 3.3079E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 3.3117E-02 at reduced coord. 0.5000 0.5000 0.4722 )Next minimum= 3.3117E-02 at reduced coord. 0.5000 0.5000 0.4722
Integrated= 1.3000E+01 Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3] x component of magnetization [el/Bohr^3]
Maximum= 1.7916E-08 at reduced coord. 0.7222 0.2778 0.7222 ) Maximum= 1.7916E-08 at reduced coord. 0.7222 0.2778 0.7222
Next maximum= 1.7851E-08 at reduced coord. 0.6944 0.3056 0.7222 )Next maximum= 1.7851E-08 at reduced coord. 0.6944 0.3056 0.7222
Minimum= -1.7916E-08 at reduced coord. 0.2778 0.7222 0.2778 Minimum= -1.7916E-08 at reduced coord. 0.2778 0.7222 0.2778
Next minimum= -1.7851E-08 at reduced coord. 0.3056 0.6944 0.2778 Next minimum= -1.7851E-08 at reduced coord. 0.3056 0.6944 0.2778
Integrated= 0.0000E+00 Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3] y component of magnetization [el/Bohr^3]
Maximum= 1.7916E-08 at reduced coord. 0.7222 0.7222 0.2778 ) Maximum= 1.7916E-08 at reduced coord. 0.7222 0.7222 0.2778
Next maximum= 1.7851E-08 at reduced coord. 0.6944 0.7222 0.3056 )Next maximum= 1.7851E-08 at reduced coord. 0.6944 0.7222 0.3056
Minimum= -1.7916E-08 at reduced coord. 0.2778 0.2778 0.7222 Minimum= -1.7916E-08 at reduced coord. 0.2778 0.2778 0.7222
Next minimum= -1.7851E-08 at reduced coord. 0.3056 0.2778 0.6944 Next minimum= -1.7851E-08 at reduced coord. 0.3056 0.2778 0.6944
Integrated= 0.0000E+00 Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3] z component of magnetization [el/Bohr^3]
Maximum= 1.7916E-08 at reduced coord. 0.2778 0.7222 0.7222 ) Maximum= 1.7916E-08 at reduced coord. 0.2778 0.7222 0.7222
Next maximum= 1.7851E-08 at reduced coord. 0.3056 0.6944 0.7222 )Next maximum= 1.7851E-08 at reduced coord. 0.3056 0.6944 0.7222
Minimum= -1.7916E-08 at reduced coord. 0.7222 0.2778 0.2778 Minimum= -1.7916E-08 at reduced coord. 0.7222 0.2778 0.2778
Next minimum= -1.7851E-08 at reduced coord. 0.6944 0.3056 0.2778 Next minimum= -1.7851E-08 at reduced coord. 0.6944 0.3056 0.2778
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3] Magnetization (absolute value) [el/Bohr^3]
Maximum= 1.8712E-08 at reduced coord. 0.2778 0.6111 0.8333 ) Maximum= 1.8712E-08 at reduced coord. 0.2778 0.6111 0.8333
Next maximum= 1.8712E-08 at reduced coord. 0.6111 0.2778 0.8333 )Next maximum= 1.8712E-08 at reduced coord. 0.6111 0.2778 0.8333
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
Integrated= 8.8145E-07 Integrated= 8.8145E-07
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 4.7732E-07 at reduced coord. 0.3889 0.3889 0.8611 ) Maximum= 4.7732E-07 at reduced coord. 0.3889 0.3889 0.8611
Next maximum= 4.7732E-07 at reduced coord. 0.3611 0.3889 0.8611 )Next maximum= 4.7732E-07 at reduced coord. 0.3611 0.3889 0.8611
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }
@ -1678,40 +1678,40 @@ force_length_stats: {min: null, max: null, mean: null, }
0.96174 0.96174 0.49264 0.49223 0.43662 0.43662 0.00411 0.00411 0.96174 0.96174 0.49264 0.49223 0.43662 0.43662 0.00411 0.00411
0.02807 0.02807 0.02737 0.02739 0.00000 0.00000 0.02807 0.02807 0.02737 0.02739 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5201E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5201E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.5019E+00 at reduced coord. 0.0000 0.0278 0.9722 )Next maximum= 1.5019E+00 at reduced coord. 0.0000 0.0278 0.9722
Minimum= 3.3038E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 3.3038E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 3.3075E-02 at reduced coord. 0.5000 0.5000 0.4722 )Next minimum= 3.3075E-02 at reduced coord. 0.5000 0.5000 0.4722
Integrated= 1.3000E+01 Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3] x component of magnetization [el/Bohr^3]
Maximum= 2.8133E-06 at reduced coord. 0.1111 0.7500 0.8889 ) Maximum= 2.8133E-06 at reduced coord. 0.1111 0.7500 0.8889
Next maximum= 2.8133E-06 at reduced coord. 0.2500 0.1111 0.7500 )Next maximum= 2.8133E-06 at reduced coord. 0.2500 0.1111 0.7500
Minimum= -2.8133E-06 at reduced coord. 0.8889 0.7500 0.1111 Minimum= -2.8133E-06 at reduced coord. 0.8889 0.7500 0.1111
Next minimum= -2.8133E-06 at reduced coord. 0.7500 0.1111 0.2500 Next minimum= -2.8133E-06 at reduced coord. 0.7500 0.1111 0.2500
Integrated= 0.0000E+00 Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3] y component of magnetization [el/Bohr^3]
Maximum= 2.8133E-06 at reduced coord. 0.2500 0.7500 0.8889 ) Maximum= 2.8133E-06 at reduced coord. 0.2500 0.7500 0.8889
Next maximum= 2.8133E-06 at reduced coord. 0.8889 0.1111 0.7500 )Next maximum= 2.8133E-06 at reduced coord. 0.8889 0.1111 0.7500
Minimum= -2.8133E-06 at reduced coord. 0.2500 0.7500 0.1111 Minimum= -2.8133E-06 at reduced coord. 0.2500 0.7500 0.1111
Next minimum= -2.8133E-06 at reduced coord. 0.8889 0.1111 0.2500 Next minimum= -2.8133E-06 at reduced coord. 0.8889 0.1111 0.2500
Integrated= 0.0000E+00 Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3] z component of magnetization [el/Bohr^3]
Maximum= 2.8133E-06 at reduced coord. 0.2500 0.1111 0.8889 ) Maximum= 2.8133E-06 at reduced coord. 0.2500 0.1111 0.8889
Next maximum= 2.8133E-06 at reduced coord. 0.8889 0.2500 0.7500 )Next maximum= 2.8133E-06 at reduced coord. 0.8889 0.2500 0.7500
Minimum= -2.8133E-06 at reduced coord. 0.2500 0.8889 0.1111 Minimum= -2.8133E-06 at reduced coord. 0.2500 0.8889 0.1111
Next minimum= -2.8133E-06 at reduced coord. 0.8889 0.7500 0.2500 Next minimum= -2.8133E-06 at reduced coord. 0.8889 0.7500 0.2500
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3] Magnetization (absolute value) [el/Bohr^3]
Maximum= 3.1904E-06 at reduced coord. 0.1667 0.7222 0.9444 ) Maximum= 3.1904E-06 at reduced coord. 0.1667 0.7222 0.9444
Next maximum= 3.1904E-06 at reduced coord. 0.7222 0.1667 0.9444 )Next maximum= 3.1904E-06 at reduced coord. 0.7222 0.1667 0.9444
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
Integrated= 5.6979E-05 Integrated= 5.6979E-05
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.8723E-05 at reduced coord. 0.2222 0.6111 0.9167 ) Maximum= 1.8723E-05 at reduced coord. 0.2222 0.6111 0.9167
Next maximum= 1.8723E-05 at reduced coord. 0.6111 0.2500 0.9167 )Next maximum= 1.8723E-05 at reduced coord. 0.6111 0.2500 0.9167
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 2, } iteration_state : {dtset: 2, }

84
tests/paral/Refs/t84_MPI10.abo
View File

@ -906,40 +906,40 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
1.00000 1.00000 0.53168 0.53168 0.46825 0.46825 0.00116 0.00116 1.00000 1.00000 0.53168 0.53168 0.46825 0.46825 0.00116 0.00116
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5209E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5209E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0278 0.9722 )Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0278 0.9722
Minimum= 3.3079E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 3.3079E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 3.3117E-02 at reduced coord. 0.5000 0.5000 0.4722 )Next minimum= 3.3117E-02 at reduced coord. 0.5000 0.5000 0.4722
Integrated= 1.3000E+01 Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3] x component of magnetization [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722 ) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722 )Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3] y component of magnetization [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722 ) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722 )Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3] z component of magnetization [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722 ) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722 )Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3] Magnetization (absolute value) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722 ) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722 )Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722 ) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722 )Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }
@ -1702,40 +1702,40 @@ force_length_stats: {min: null, max: null, mean: null, }
0.96187 0.96187 0.49058 0.49071 0.43301 0.43301 0.00412 0.00412 0.96187 0.96187 0.49058 0.49071 0.43301 0.43301 0.00412 0.00412
0.02866 0.02866 0.02762 0.02765 0.00000 0.00000 0.02866 0.02866 0.02762 0.02765 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5202E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5202E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.5019E+00 at reduced coord. 0.0000 0.0278 0.9722 )Next maximum= 1.5019E+00 at reduced coord. 0.0000 0.0278 0.9722
Minimum= 3.3028E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 3.3028E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 3.3065E-02 at reduced coord. 0.5000 0.5000 0.4722 )Next minimum= 3.3065E-02 at reduced coord. 0.5000 0.5000 0.4722
Integrated= 1.3000E+01 Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3] x component of magnetization [el/Bohr^3]
Maximum= 1.8455E-06 at reduced coord. 0.1111 0.7500 0.8889 ) Maximum= 1.8455E-06 at reduced coord. 0.1111 0.7500 0.8889
Next maximum= 1.8455E-06 at reduced coord. 0.2500 0.1111 0.7500 )Next maximum= 1.8455E-06 at reduced coord. 0.2500 0.1111 0.7500
Minimum= -1.8455E-06 at reduced coord. 0.8889 0.7500 0.1111 Minimum= -1.8455E-06 at reduced coord. 0.8889 0.7500 0.1111
Next minimum= -1.8455E-06 at reduced coord. 0.7500 0.1111 0.2500 Next minimum= -1.8455E-06 at reduced coord. 0.7500 0.1111 0.2500
Integrated= 0.0000E+00 Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3] y component of magnetization [el/Bohr^3]
Maximum= 1.8455E-06 at reduced coord. 0.2500 0.7500 0.8889 ) Maximum= 1.8455E-06 at reduced coord. 0.2500 0.7500 0.8889
Next maximum= 1.8455E-06 at reduced coord. 0.8889 0.1111 0.7500 )Next maximum= 1.8455E-06 at reduced coord. 0.8889 0.1111 0.7500
Minimum= -1.8455E-06 at reduced coord. 0.2500 0.7500 0.1111 Minimum= -1.8455E-06 at reduced coord. 0.2500 0.7500 0.1111
Next minimum= -1.8455E-06 at reduced coord. 0.8889 0.1111 0.2500 Next minimum= -1.8455E-06 at reduced coord. 0.8889 0.1111 0.2500
Integrated= 0.0000E+00 Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3] z component of magnetization [el/Bohr^3]
Maximum= 1.8455E-06 at reduced coord. 0.2500 0.1111 0.8889 ) Maximum= 1.8455E-06 at reduced coord. 0.2500 0.1111 0.8889
Next maximum= 1.8455E-06 at reduced coord. 0.8889 0.2500 0.7500 )Next maximum= 1.8455E-06 at reduced coord. 0.8889 0.2500 0.7500
Minimum= -1.8455E-06 at reduced coord. 0.2500 0.8889 0.1111 Minimum= -1.8455E-06 at reduced coord. 0.2500 0.8889 0.1111
Next minimum= -1.8455E-06 at reduced coord. 0.8889 0.7500 0.2500 Next minimum= -1.8455E-06 at reduced coord. 0.8889 0.7500 0.2500
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3] Magnetization (absolute value) [el/Bohr^3]
Maximum= 2.0970E-06 at reduced coord. 0.1667 0.7222 0.9444 ) Maximum= 2.0970E-06 at reduced coord. 0.1667 0.7222 0.9444
Next maximum= 2.0970E-06 at reduced coord. 0.7222 0.1667 0.9444 )Next maximum= 2.0970E-06 at reduced coord. 0.7222 0.1667 0.9444
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
Integrated= 3.4972E-05 Integrated= 3.4972E-05
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.1207E-05 at reduced coord. 0.2500 0.6111 0.9167 ) Maximum= 1.1207E-05 at reduced coord. 0.2500 0.6111 0.9167
Next maximum= 1.1207E-05 at reduced coord. 0.2222 0.2500 0.9167 )Next maximum= 1.1207E-05 at reduced coord. 0.2222 0.2500 0.9167
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 2, } iteration_state : {dtset: 2, }

72
tests/paral/Refs/t85_MPI4.abo
View File

@ -862,40 +862,40 @@ _setup2: Arith. and geom. avg. npw (full set) are 202.750 202.738
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.0367E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.0367E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.0301E+00 at reduced coord. 0.0000 0.0333 0.9667 )Next maximum= 1.0301E+00 at reduced coord. 0.0000 0.0333 0.9667
Minimum= 2.9386E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 2.9386E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 2.9518E-02 at reduced coord. 0.5000 0.5000 0.4667 )Next minimum= 2.9518E-02 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 1.8000E+01 Integrated= 1.8000E+01
x component of magnetization [el/Bohr^3] x component of magnetization [el/Bohr^3]
Maximum= 2.1581E-07 at reduced coord. 0.8000 0.2000 0.2333 ) Maximum= 2.1581E-07 at reduced coord. 0.8000 0.2000 0.2333
Next maximum= 2.1581E-07 at reduced coord. 0.7667 0.2000 0.2333 )Next maximum= 2.1581E-07 at reduced coord. 0.7667 0.2000 0.2333
Minimum= -2.1581E-07 at reduced coord. 0.2000 0.8000 0.7667 Minimum= -2.1581E-07 at reduced coord. 0.2000 0.8000 0.7667
Next minimum= -2.1581E-07 at reduced coord. 0.2333 0.8000 0.7667 Next minimum= -2.1581E-07 at reduced coord. 0.2333 0.8000 0.7667
Integrated= 0.0000E+00 Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3] y component of magnetization [el/Bohr^3]
Maximum= 2.1581E-07 at reduced coord. 0.2000 0.8000 0.2333 ) Maximum= 2.1581E-07 at reduced coord. 0.2000 0.8000 0.2333
Next maximum= 2.1581E-07 at reduced coord. 0.2000 0.7667 0.2333 )Next maximum= 2.1581E-07 at reduced coord. 0.2000 0.7667 0.2333
Minimum= -2.1581E-07 at reduced coord. 0.8000 0.2000 0.7667 Minimum= -2.1581E-07 at reduced coord. 0.8000 0.2000 0.7667
Next minimum= -2.1581E-07 at reduced coord. 0.8000 0.2333 0.7667 Next minimum= -2.1581E-07 at reduced coord. 0.8000 0.2333 0.7667
Integrated= 0.0000E+00 Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3] z component of magnetization [el/Bohr^3]
Maximum= 2.1581E-07 at reduced coord. 0.2000 0.2333 0.8000 ) Maximum= 2.1581E-07 at reduced coord. 0.2000 0.2333 0.8000
Next maximum= 2.1581E-07 at reduced coord. 0.2333 0.2000 0.8000 )Next maximum= 2.1581E-07 at reduced coord. 0.2333 0.2000 0.8000
Minimum= -2.1581E-07 at reduced coord. 0.8000 0.7667 0.2000 Minimum= -2.1581E-07 at reduced coord. 0.8000 0.7667 0.2000
Next minimum= -2.1581E-07 at reduced coord. 0.7667 0.8000 0.2000 Next minimum= -2.1581E-07 at reduced coord. 0.7667 0.8000 0.2000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3] Magnetization (absolute value) [el/Bohr^3]
Maximum= 2.1586E-07 at reduced coord. 0.2333 0.7667 0.8000 ) Maximum= 2.1586E-07 at reduced coord. 0.2333 0.7667 0.8000
Next maximum= 2.1586E-07 at reduced coord. 0.2000 0.7667 0.8000 )Next maximum= 2.1586E-07 at reduced coord. 0.2000 0.7667 0.8000
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
Integrated= 1.0533E-05 Integrated= 1.0533E-05
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 3.8586E-06 at reduced coord. 0.4000 0.4333 0.7667 ) Maximum= 3.8586E-06 at reduced coord. 0.4000 0.4333 0.7667
Next maximum= 3.8586E-06 at reduced coord. 0.4333 0.4000 0.7667 )Next maximum= 3.8586E-06 at reduced coord. 0.4333 0.4000 0.7667
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Components of total free energy (in Hartree) : Components of total free energy (in Hartree) :
@ -1597,40 +1597,40 @@ _setup2: Arith. and geom. avg. npw (full set) are 50.750 50.748
0.00125 0.00125 0.00070 0.00070 0.00019 0.00019 0.00009 0.00009 0.00125 0.00125 0.00070 0.00070 0.00019 0.00019 0.00009 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 9.8983E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 9.8983E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 9.8416E-01 at reduced coord. 0.0000 0.0333 0.9667 )Next maximum= 9.8416E-01 at reduced coord. 0.0000 0.0333 0.9667
Minimum= 3.8699E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 3.8699E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 3.8779E-02 at reduced coord. 0.5000 0.5000 0.4667 )Next minimum= 3.8779E-02 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 1.8000E+01 Integrated= 1.8000E+01
x component of magnetization [el/Bohr^3] x component of magnetization [el/Bohr^3]
Maximum= 2.8455E-08 at reduced coord. 0.7667 0.2333 0.2333 ) Maximum= 2.8455E-08 at reduced coord. 0.7667 0.2333 0.2333
Next maximum= 2.8130E-08 at reduced coord. 0.8000 0.2000 0.2333 )Next maximum= 2.8130E-08 at reduced coord. 0.8000 0.2000 0.2333
Minimum= -2.8455E-08 at reduced coord. 0.2333 0.7667 0.7667 Minimum= -2.8455E-08 at reduced coord. 0.2333 0.7667 0.7667
Next minimum= -2.8130E-08 at reduced coord. 0.2000 0.8000 0.7667 Next minimum= -2.8130E-08 at reduced coord. 0.2000 0.8000 0.7667
Integrated= 0.0000E+00 Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3] y component of magnetization [el/Bohr^3]
Maximum= 2.8455E-08 at reduced coord. 0.2333 0.7667 0.2333 ) Maximum= 2.8455E-08 at reduced coord. 0.2333 0.7667 0.2333
Next maximum= 2.8130E-08 at reduced coord. 0.2000 0.8000 0.2333 )Next maximum= 2.8130E-08 at reduced coord. 0.2000 0.8000 0.2333
Minimum= -2.8455E-08 at reduced coord. 0.7667 0.2333 0.7667 Minimum= -2.8455E-08 at reduced coord. 0.7667 0.2333 0.7667
Next minimum= -2.8130E-08 at reduced coord. 0.8000 0.2000 0.7667 Next minimum= -2.8130E-08 at reduced coord. 0.8000 0.2000 0.7667
Integrated= 0.0000E+00 Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3] z component of magnetization [el/Bohr^3]
Maximum= 2.8455E-08 at reduced coord. 0.2333 0.2333 0.7667 ) Maximum= 2.8455E-08 at reduced coord. 0.2333 0.2333 0.7667
Next maximum= 2.8130E-08 at reduced coord. 0.2000 0.2333 0.8000 )Next maximum= 2.8130E-08 at reduced coord. 0.2000 0.2333 0.8000
Minimum= -2.8455E-08 at reduced coord. 0.7667 0.7667 0.2333 Minimum= -2.8455E-08 at reduced coord. 0.7667 0.7667 0.2333
Next minimum= -2.8130E-08 at reduced coord. 0.8000 0.7667 0.2000 Next minimum= -2.8130E-08 at reduced coord. 0.8000 0.7667 0.2000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3] Magnetization (absolute value) [el/Bohr^3]
Maximum= 2.8455E-08 at reduced coord. 0.2333 0.7667 0.7667 ) Maximum= 2.8455E-08 at reduced coord. 0.2333 0.7667 0.7667
Next maximum= 2.8455E-08 at reduced coord. 0.7667 0.2333 0.7667 )Next maximum= 2.8455E-08 at reduced coord. 0.7667 0.2333 0.7667
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
Integrated= 1.3562E-06 Integrated= 1.3562E-06
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 5.1355E-07 at reduced coord. 0.4000 0.4000 0.8000 ) Maximum= 5.1355E-07 at reduced coord. 0.4000 0.4000 0.8000
Next maximum= 5.1355E-07 at reduced coord. 0.6000 0.6000 0.6000 )Next maximum= 5.1355E-07 at reduced coord. 0.6000 0.6000 0.6000
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Components of total free energy (in Hartree) : Components of total free energy (in Hartree) :

16
tests/paral/Refs/t86_MPI4.abo
View File

@ -659,10 +659,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001 0.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5033E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5033E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.4549E+00 at reduced coord. 0.0000 0.0000 0.9688 )Next maximum= 1.4549E+00 at reduced coord. 0.0000 0.0000 0.9688
Minimum= 6.1285E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 6.1285E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.1285E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 6.1285E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1000E+01 Integrated= 4.1000E+01
--- !EnergyTerms --- !EnergyTerms
@ -1155,10 +1155,10 @@ force_length_stats: {min: null, max: null, mean: null, }
1.98363 0.90056 0.90056 0.90056 0.25191 0.25191 0.25191 0.00000 1.98363 0.90056 0.90056 0.90056 0.25191 0.25191 0.25191 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5242E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5242E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.4749E+00 at reduced coord. 0.0000 0.0000 0.9688 )Next maximum= 1.4749E+00 at reduced coord. 0.0000 0.0000 0.9688
Minimum= 6.5313E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 6.5313E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.5313E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 6.5313E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1000E+01 Integrated= 4.1000E+01
--- !EnergyTerms --- !EnergyTerms

80
tests/paral/Refs/t91_MPI1.abo
View File

@ -926,34 +926,34 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }
@ -1710,34 +1710,34 @@ force_length_stats: {min: null, max: null, mean: null, }
0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127 0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127
0.00115 0.00125 0.00115 0.00125
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 9.8530E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 9.8530E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 9.8530E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 9.8530E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 2, } iteration_state : {dtset: 2, }

80
tests/paral/Refs/t91_MPI10.abo
View File

@ -930,34 +930,34 @@ force_length_stats: {min: 4.30915595E-32, max: 1.29274678E-31, mean: 6.463
0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }
@ -1715,34 +1715,34 @@ force_length_stats: {min: null, max: null, mean: null, }
0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127 0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127
0.00115 0.00125 0.00115 0.00125
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 9.8530E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 9.8530E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 9.8530E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 9.8530E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 2, } iteration_state : {dtset: 2, }

80
tests/paral/Refs/t91_MPI4.abo
View File

@ -929,34 +929,34 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }
@ -1713,34 +1713,34 @@ force_length_stats: {min: null, max: null, mean: null, }
0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127 0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127
0.00115 0.00125 0.00115 0.00125
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 9.8530E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 9.8530E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 9.8530E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 9.8530E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 4.8000E+01 Integrated= 4.8000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250 ) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750 )Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
Integrated= 2.4000E+01 Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792 ) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792 )Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 2, } iteration_state : {dtset: 2, }

16
tests/paral/Refs/t92_MPI10.abo
View File

@ -590,10 +590,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.7294E-01 at reduced coord. 0.9500 0.9500 0.9750 ) Maximum= 3.7294E-01 at reduced coord. 0.9500 0.9500 0.9750
Next maximum= 3.7294E-01 at reduced coord. 0.1250 0.9500 0.9750 )Next maximum= 3.7294E-01 at reduced coord. 0.1250 0.9500 0.9750
Minimum= 1.5863E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.5863E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.5865E-02 at reduced coord. 0.5000 0.5000 0.4750 )Next minimum= 1.5865E-02 at reduced coord. 0.5000 0.5000 0.4750
Integrated= 1.2000E+01 Integrated= 1.2000E+01
--- !EnergyTerms --- !EnergyTerms
@ -995,10 +995,10 @@ force_length_stats: {min: null, max: null, mean: null, }
0.05290 0.03098 0.03098 0.01523 0.00286 0.00286 0.00224 0.00166 0.05290 0.03098 0.03098 0.01523 0.00286 0.00286 0.00224 0.00166
0.00166 0.00166
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.7339E-01 at reduced coord. 0.9500 0.9500 0.9750 ) Maximum= 3.7339E-01 at reduced coord. 0.9500 0.9500 0.9750
Next maximum= 3.7339E-01 at reduced coord. 0.1250 0.9500 0.9750 )Next maximum= 3.7339E-01 at reduced coord. 0.1250 0.9500 0.9750
Minimum= 1.5799E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.5799E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.5802E-02 at reduced coord. 0.5000 0.5000 0.4750 )Next minimum= 1.5802E-02 at reduced coord. 0.5000 0.5000 0.4750
Integrated= 1.2000E+01 Integrated= 1.2000E+01
--- !EnergyTerms --- !EnergyTerms

16
tests/paral/Refs/t92_MPI4.abo
View File

@ -590,10 +590,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.7294E-01 at reduced coord. 0.9500 0.9500 0.9750 ) Maximum= 3.7294E-01 at reduced coord. 0.9500 0.9500 0.9750
Next maximum= 3.7294E-01 at reduced coord. 0.1250 0.9500 0.9750 )Next maximum= 3.7294E-01 at reduced coord. 0.1250 0.9500 0.9750
Minimum= 1.5863E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.5863E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.5865E-02 at reduced coord. 0.5000 0.5000 0.4750 )Next minimum= 1.5865E-02 at reduced coord. 0.5000 0.5000 0.4750
Integrated= 1.2000E+01 Integrated= 1.2000E+01
--- !EnergyTerms --- !EnergyTerms
@ -995,10 +995,10 @@ force_length_stats: {min: null, max: null, mean: null, }
0.05367 0.03124 0.03124 0.01472 0.00287 0.00287 0.00225 0.00166 0.05367 0.03124 0.03124 0.01472 0.00287 0.00287 0.00225 0.00166
0.00166 0.00166
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.7340E-01 at reduced coord. 0.9500 0.9500 0.9750 ) Maximum= 3.7340E-01 at reduced coord. 0.9500 0.9500 0.9750
Next maximum= 3.7340E-01 at reduced coord. 0.1250 0.9500 0.9750 )Next maximum= 3.7340E-01 at reduced coord. 0.1250 0.9500 0.9750
Minimum= 1.5799E-02 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.5799E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.5802E-02 at reduced coord. 0.5000 0.5000 0.4750 )Next minimum= 1.5802E-02 at reduced coord. 0.5000 0.5000 0.4750
Integrated= 1.2000E+01 Integrated= 1.2000E+01
--- !EnergyTerms --- !EnergyTerms

4
tests/paral/Refs/t95_MPI1.abo
View File

@ -891,8 +891,8 @@ force_length_stats: {min: 1.43490824E-03, max: 1.43490824E-03, mean: 1.434
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000 ) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000 )Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000 Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000 Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01 Integrated= 1.6000E+01

4
tests/paral/Refs/t95_MPI10.abo
View File

@ -889,8 +889,8 @@ force_length_stats: {min: 1.43490824E-03, max: 1.43490824E-03, mean: 1.434
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000 ) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000 )Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000 Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000 Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01 Integrated= 1.6000E+01

4
tests/paral/Refs/t95_MPI2.abo
View File

@ -894,8 +894,8 @@ force_length_stats: {min: 1.43490824E-03, max: 1.43490824E-03, mean: 1.434
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000 ) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000 )Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000 Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000 Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01 Integrated= 1.6000E+01

4
tests/paral/Refs/t95_MPI4.abo
View File

@ -895,8 +895,8 @@ force_length_stats: {min: 1.43490824E-03, max: 1.43490824E-03, mean: 1.434
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000 ) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000 )Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000 Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000 Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01 Integrated= 1.6000E+01

72
tests/paral/Refs/t99_MPI4.abo
View File

@ -914,34 +914,34 @@ _setup2: Arith. and geom. avg. npw (full set) are 1169.259 1169.216
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.99998 0.99998 0.99998 0.00008 0.00008 0.00008 1.00000 0.99998 0.99998 0.99998 0.00008 0.00008 0.00008
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5050E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5050E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.4878E+00 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 1.4878E+00 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 5.6764E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 5.6764E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 5.6764E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 5.6764E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1000E+01 Integrated= 4.1000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 7.5251E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 7.5251E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 7.4388E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 7.4388E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.8382E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 2.8382E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 2.8382E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 2.8382E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0500E+01 Integrated= 2.0500E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 7.5251E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 7.5251E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 7.4388E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 7.4388E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.8382E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 2.8382E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 2.8382E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 2.8382E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0500E+01 Integrated= 2.0500E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Components of total free energy (in Hartree) : Components of total free energy (in Hartree) :
@ -1547,32 +1547,32 @@ _setup2: Arith. and geom. avg. npw (full set) are 1169.259 1169.216
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.99998 0.99998 0.99998 0.03890 0.03890 0.03890 1.00000 0.99998 0.99998 0.99998 0.03890 0.03890 0.03890
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.5063E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.5063E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.4890E+00 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 1.4890E+00 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 5.7282E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 5.7282E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 5.7282E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 5.7282E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1000E+01 Integrated= 4.1000E+01
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 7.5378E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 7.5378E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 7.4512E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 7.4512E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.8636E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 2.8636E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 2.8636E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 2.8636E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0507E+01 Integrated= 2.0507E+01
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 7.5248E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 7.5248E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 7.4384E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 7.4384E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.8647E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 2.8647E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 2.8647E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 2.8647E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0493E+01 Integrated= 2.0493E+01
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.2996E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.2996E-03 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.2804E-03 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 1.2804E-03 at reduced coord. 0.0000 0.0000 0.9815
Minimum= -8.2326E-06 at reduced coord. 0.2407 0.0000 0.0000 Minimum= -8.2326E-06 at reduced coord. 0.2407 0.0000 0.0000
Next minimum= -8.2326E-06 at reduced coord. 0.7593 0.0000 0.0000 Next minimum= -8.2326E-06 at reduced coord. 0.7593 0.0000 0.0000
Integrated= 1.4879E-02 Integrated= 1.4879E-02
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 2.7609E-03 at reduced coord. 0.8333 0.8519 0.8519 ) Maximum= 2.7609E-03 at reduced coord. 0.8333 0.8519 0.8519
Next maximum= 2.7609E-03 at reduced coord. 0.1667 0.8519 0.8519 )Next maximum= 2.7609E-03 at reduced coord. 0.1667 0.8519 0.8519
Minimum= -1.9768E-04 at reduced coord. 0.5000 0.5000 0.0000 Minimum= -1.9768E-04 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= -1.9768E-04 at reduced coord. 0.5000 0.0000 0.5000 Next minimum= -1.9768E-04 at reduced coord. 0.5000 0.0000 0.5000

16
tests/tutoparal/Refs/tdmft_2_MPI24.abo
View File

@ -718,10 +718,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9654E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.9654E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.8754E+00 at reduced coord. 0.0000 0.0000 0.9667 )Next maximum= 1.8754E+00 at reduced coord. 0.0000 0.0000 0.9667
Minimum= 6.0427E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 6.0427E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.0427E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 6.0427E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01 Integrated= 4.1001E+01
--- !EnergyTerms --- !EnergyTerms
@ -1268,10 +1268,10 @@ force_length_stats: {min: null, max: null, mean: null, }
2.00000 2.00000 2.00000 2.00000 0.07742 0.07742 0.07742 0.00000 2.00000 2.00000 2.00000 2.00000 0.07742 0.07742 0.07742 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9664E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.9664E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.8763E+00 at reduced coord. 0.0000 0.0000 0.9667 )Next maximum= 1.8763E+00 at reduced coord. 0.0000 0.0000 0.9667
Minimum= 6.1271E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 6.1271E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.1271E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 6.1271E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01 Integrated= 4.1001E+01
--- !EnergyTerms --- !EnergyTerms

16
tests/tutoparal/Refs/tucrpa_2_MPI24.abo
View File

@ -10111,10 +10111,10 @@ force_length_stats: {min: 2.44626159E-10, max: 6.39637916E-10, mean: 4.103
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9659E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.9659E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.8758E+00 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 1.8758E+00 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 6.0943E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 6.0943E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.0943E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 6.0943E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01 Integrated= 4.1001E+01
--- !EnergyTerms --- !EnergyTerms
@ -11565,10 +11565,10 @@ force_length_stats: {min: null, max: null, mean: null, }
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216 0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36800 1.31110 1.36800
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9659E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.9659E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.8758E+00 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 1.8758E+00 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 6.0943E-03 at reduced coord. 0.5000 0.5000 0.0000 ) Minimum= 6.0943E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.0943E-03 at reduced coord. 0.5000 0.0000 0.5000 )Next minimum= 6.0943E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01 Integrated= 4.1001E+01
================================================================================ ================================================================================

40
tests/tutorial/Refs/tbase1_5.abo
View File

@ -245,34 +245,34 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11113 -0.11113
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.4353E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.4353E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.2266E-01 at reduced coord. 0.0000 0.0000 0.9667 )Next maximum= 1.2266E-01 at reduced coord. 0.0000 0.0000 0.9667
Minimum= 3.2349E-06 at reduced coord. 0.4667 0.4333 0.4333 ) Minimum= 3.2349E-06 at reduced coord. 0.4667 0.4333 0.4333
Next minimum= 3.2349E-06 at reduced coord. 0.5333 0.4333 0.4333 )Next minimum= 3.2349E-06 at reduced coord. 0.5333 0.4333 0.4333
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 1.4353E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.4353E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.2266E-01 at reduced coord. 0.0000 0.0000 0.9667 )Next maximum= 1.2266E-01 at reduced coord. 0.0000 0.0000 0.9667
Minimum= 3.2349E-06 at reduced coord. 0.4667 0.4333 0.4333 ) Minimum= 3.2349E-06 at reduced coord. 0.4667 0.4333 0.4333
Next minimum= 3.2349E-06 at reduced coord. 0.5333 0.4333 0.4333 )Next minimum= 3.2349E-06 at reduced coord. 0.5333 0.4333 0.4333
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667 ) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667 )Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.4353E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.4353E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.2266E-01 at reduced coord. 0.0000 0.0000 0.9667 )Next maximum= 1.2266E-01 at reduced coord. 0.0000 0.0000 0.9667
Minimum= 3.2349E-06 at reduced coord. 0.4667 0.4333 0.4333 ) Minimum= 3.2349E-06 at reduced coord. 0.4667 0.4333 0.4333
Next minimum= 3.2349E-06 at reduced coord. 0.5333 0.4333 0.4333 )Next minimum= 3.2349E-06 at reduced coord. 0.5333 0.4333 0.4333
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9667 0.9667 0.9667 ) Maximum= 1.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
Next maximum= 1.0000E+00 at reduced coord. 0.9333 0.9667 0.9667 )Next maximum= 1.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 1.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }

16
tests/tutorial/Refs/tgw2_1.abo
View File

@ -325,10 +325,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 8, nband= 6, wtk= 0.09375, kpt= -0.2500 0.5000 0.2500 (reduced coord) kpt# 8, nband= 6, wtk= 0.09375, kpt= -0.2500 0.5000 0.2500 (reduced coord)
6.08986 6.08986 7.10593 7.96091 22.82457 22.82574 6.08986 6.08986 7.10593 7.96091 22.82457 22.82574
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.1318E-02 at reduced coord. 0.7333 0.9333 0.9333 ) Maximum= 3.1318E-02 at reduced coord. 0.7333 0.9333 0.9333
Next maximum= 3.1318E-02 at reduced coord. 0.4000 0.9333 0.9333 )Next maximum= 3.1318E-02 at reduced coord. 0.4000 0.9333 0.9333
Minimum= 1.3199E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.3199E-03 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 3.6462E-03 at reduced coord. 0.0667 0.0000 0.0000 )Next minimum= 3.6462E-03 at reduced coord. 0.0667 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -636,10 +636,10 @@ force_length_stats: {min: null, max: null, mean: null, }
61.55700 62.79778 62.79778 70.72116 74.02605 78.45188 78.45188 79.85644 61.55700 62.79778 62.79778 70.72116 74.02605 78.45188 78.45188 79.85644
88.46489 88.46490 93.39332 88.46489 88.46490 93.39332
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.1318E-02 at reduced coord. 0.7333 0.9333 0.9333 ) Maximum= 3.1318E-02 at reduced coord. 0.7333 0.9333 0.9333
Next maximum= 3.1318E-02 at reduced coord. 0.4000 0.9333 0.9333 )Next maximum= 3.1318E-02 at reduced coord. 0.4000 0.9333 0.9333
Minimum= 1.3199E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.3199E-03 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 3.6462E-03 at reduced coord. 0.0667 0.0000 0.0000 )Next minimum= 3.6462E-03 at reduced coord. 0.0667 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
== END DATASET(S) ============================================================== == END DATASET(S) ==============================================================

8
tests/v1/Refs/t01.abo
View File

@ -428,10 +428,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
4.31348 8.65942 13.12417 16.45897 4.31348 8.65942 13.12417 16.45897
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250 ) Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250
Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250 )Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250
Minimum= 7.7325E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 7.7325E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0522E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0522E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t02.abo
View File

@ -428,10 +428,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
4.31348 8.65941 13.12417 16.45897 4.31348 8.65941 13.12417 16.45897
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250 ) Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250
Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250 )Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250
Minimum= 7.7376E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 7.7376E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0523E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0523E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t03.abo
View File

@ -429,10 +429,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
4.31348 8.65942 13.12417 16.45897 4.31348 8.65942 13.12417 16.45897
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250 ) Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250
Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250 )Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250
Minimum= 7.7257E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 7.7257E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0520E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0520E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t04.abo
View File

@ -428,10 +428,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
4.31348 8.65942 13.12417 16.45897 4.31348 8.65942 13.12417 16.45897
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250 ) Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250
Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250 )Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250
Minimum= 7.7295E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 7.7295E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0521E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0521E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t05.abo
View File

@ -428,10 +428,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
4.31347 8.65941 13.12416 16.45897 4.31347 8.65941 13.12416 16.45897
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250 ) Maximum= 3.2763E-02 at reduced coord. 0.0625 0.2500 0.6250
Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250 )Next maximum= 3.2763E-02 at reduced coord. 0.2500 0.0625 0.6250
Minimum= 7.7559E-05 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 7.7559E-05 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0527E-03 at reduced coord. 0.0625 0.0000 0.0000 )Next minimum= 1.0527E-03 at reduced coord. 0.0625 0.0000 0.0000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t10.abo
View File

@ -281,10 +281,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.10482 -0.10482
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.8575E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.8575E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.7058E+00 at reduced coord. 0.9844 0.0000 0.0000 )Next maximum= 1.7058E+00 at reduced coord. 0.9844 0.0000 0.0000
Minimum= 7.0441E-04 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.0441E-04 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.0516E-04 at reduced coord. 0.4844 0.5000 0.5000 )Next minimum= 7.0516E-04 at reduced coord. 0.4844 0.5000 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t11.abo
View File

@ -282,10 +282,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52925 -0.52925
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6306E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6306E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4111E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.4111E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 9.2390E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 9.2390E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 9.2435E-05 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 9.2435E-05 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t12.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52936 -0.52936
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6288E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6288E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4095E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.4095E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 9.2455E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 9.2455E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 9.2501E-05 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 9.2501E-05 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t13.abo
View File

@ -251,10 +251,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52947 -0.52947
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6302E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6302E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4108E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.4108E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 9.2324E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 9.2324E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 9.2370E-05 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 9.2370E-05 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t14.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52155 -0.52155
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.5972E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5972E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3807E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.3807E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 1.0174E-04 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.0174E-04 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.0180E-04 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 1.0180E-04 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t15.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53214 -0.53214
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6261E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6261E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4070E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.4070E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 9.2733E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 9.2733E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 9.2780E-05 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 9.2780E-05 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t16.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.47376 -0.47376
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.5851E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5851E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3696E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.3696E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 1.1085E-04 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.1085E-04 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.1092E-04 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 1.1092E-04 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t17.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52944 -0.52944
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6299E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6299E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4105E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.4105E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 9.2276E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 9.2276E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 9.2321E-05 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 9.2321E-05 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t18.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.47376 -0.47376
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.5851E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5851E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3696E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.3696E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 1.1085E-04 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.1085E-04 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 1.1092E-04 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 1.1092E-04 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t19.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.54028 -0.54028
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7549E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7549E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5227E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.5227E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 7.7740E-05 at reduced coord. 0.5000 0.5000 0.4844 ) Minimum= 7.7740E-05 at reduced coord. 0.5000 0.5000 0.4844
Next minimum= 7.7740E-05 at reduced coord. 0.5000 0.4844 0.5000 )Next minimum= 7.7740E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t20.abo
View File

@ -253,10 +253,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51203 -0.51203
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.7713E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.7713E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.5362E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.5362E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 8.5015E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 8.5015E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 8.5294E-05 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 8.5294E-05 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

76
tests/v1/Refs/t21.abo
View File

@ -168,94 +168,94 @@ tolerances: {tolwfr: 1.00E-14, }
1rst direction: 1rst direction:
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Gradient of the electronic density [el/Bohr^4] Gradient of the electronic density [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.9630 0.0000 0.0000 ) Maximum= 3.3642E-01 at reduced coord. 0.9630 0.0000 0.0000
Minimum= -3.3642E-01 at reduced coord. 0.0370 0.0000 0.0000 Minimum= -3.3642E-01 at reduced coord. 0.0370 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin up density [el/Bohr^4] Spin up density [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.9630 0.0000 0.0000 ) Maximum= 3.3642E-01 at reduced coord. 0.9630 0.0000 0.0000
Minimum= -3.3642E-01 at reduced coord. 0.0370 0.0000 0.0000 Minimum= -3.3642E-01 at reduced coord. 0.0370 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin down density [el/Bohr^4] Spin down density [el/Bohr^4]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^4] Magnetization (spin up - spin down) [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.9630 0.0000 0.0000 ) Maximum= 3.3642E-01 at reduced coord. 0.9630 0.0000 0.0000
Minimum= -3.3642E-01 at reduced coord. 0.0370 0.0000 0.0000 Minimum= -3.3642E-01 at reduced coord. 0.0370 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
2nd direction: 2nd direction:
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Gradient of the electronic density [el/Bohr^4] Gradient of the electronic density [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.0000 0.9630 0.0000 ) Maximum= 3.3642E-01 at reduced coord. 0.0000 0.9630 0.0000
Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0370 0.0000 Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0370 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin up density [el/Bohr^4] Spin up density [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.0000 0.9630 0.0000 ) Maximum= 3.3642E-01 at reduced coord. 0.0000 0.9630 0.0000
Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0370 0.0000 Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0370 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin down density [el/Bohr^4] Spin down density [el/Bohr^4]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^4] Magnetization (spin up - spin down) [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.0000 0.9630 0.0000 ) Maximum= 3.3642E-01 at reduced coord. 0.0000 0.9630 0.0000
Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0370 0.0000 Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0370 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
3rd direction: 3rd direction:
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Gradient of the electronic density [el/Bohr^4] Gradient of the electronic density [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.0000 0.0000 0.9630 ) Maximum= 3.3642E-01 at reduced coord. 0.0000 0.0000 0.9630
Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0000 0.0370 Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0000 0.0370
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin up density [el/Bohr^4] Spin up density [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.0000 0.0000 0.9630 ) Maximum= 3.3642E-01 at reduced coord. 0.0000 0.0000 0.9630
Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0000 0.0370 Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0000 0.0370
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin down density [el/Bohr^4] Spin down density [el/Bohr^4]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^4] Magnetization (spin up - spin down) [el/Bohr^4]
Maximum= 3.3642E-01 at reduced coord. 0.0000 0.0000 0.9630 ) Maximum= 3.3642E-01 at reduced coord. 0.0000 0.0000 0.9630
Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0000 0.0370 Minimum= -3.3642E-01 at reduced coord. 0.0000 0.0000 0.0370
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Result for Laplacian of the electron density : Result for Laplacian of the electron density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Laplacian of the electronic density [el/Bohr^5] Laplacian of the electronic density [el/Bohr^5]
Maximum= 2.7599E-02 at reduced coord. 0.9630 0.8519 0.0000 ) Maximum= 2.7599E-02 at reduced coord. 0.9630 0.8519 0.0000
Minimum= -6.3968E+00 at reduced coord. 0.0000 0.0000 0.0000 Minimum= -6.3968E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin up density [el/Bohr^5] Spin up density [el/Bohr^5]
Maximum= 2.7599E-02 at reduced coord. 0.9630 0.8519 0.0000 ) Maximum= 2.7599E-02 at reduced coord. 0.9630 0.8519 0.0000
Minimum= -6.3968E+00 at reduced coord. 0.0000 0.0000 0.0000 Minimum= -6.3968E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Spin down density [el/Bohr^5] Spin down density [el/Bohr^5]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^5] Magnetization (spin up - spin down) [el/Bohr^5]
Maximum= 2.7599E-02 at reduced coord. 0.9630 0.8519 0.0000 ) Maximum= 2.7599E-02 at reduced coord. 0.9630 0.8519 0.0000
Minimum= -6.3968E+00 at reduced coord. 0.0000 0.0000 0.0000 Minimum= -6.3968E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
@ -263,24 +263,24 @@ Result for kinetic energy density :
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3] Total kinetic energy density [Ha/Bohr^3]
Maximum= 8.4793E-02 at reduced coord. 0.9815 0.9630 0.9815 ) Maximum= 8.4793E-02 at reduced coord. 0.9815 0.9630 0.9815
Minimum= 1.2766E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.2766E-05 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 4.5453E-01 Integrated= 4.5453E-01
Spin up density [Ha/Bohr^3] Spin up density [Ha/Bohr^3]
Maximum= 8.4793E-02 at reduced coord. 0.9815 0.9630 0.9815 ) Maximum= 8.4793E-02 at reduced coord. 0.9815 0.9630 0.9815
Minimum= 1.2766E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.2766E-05 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 4.5453E-01 Integrated= 4.5453E-01
Spin down density [Ha/Bohr^3] Spin down density [Ha/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [Ha/Bohr^3] Magnetization (spin up - spin down) [Ha/Bohr^3]
Maximum= 8.4793E-02 at reduced coord. 0.9815 0.9630 0.9815 ) Maximum= 8.4793E-02 at reduced coord. 0.9815 0.9630 0.9815
Minimum= 1.2766E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 1.2766E-05 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 4.5453E-01 Integrated= 4.5453E-01
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3) Cartesian components of stress tensor (hartree/bohr^3)

40
tests/v1/Refs/t22.abo
View File

@ -273,34 +273,34 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.07987 -0.07987
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.3407E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.3407E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.1726E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.1726E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 4.0153E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 4.0153E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 4.0301E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 4.0301E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 2.3407E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.3407E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.1726E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.1726E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 4.0153E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 4.0153E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 4.0301E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 4.0301E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 2.3407E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.3407E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.1726E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.1726E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 4.0153E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 4.0153E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 4.0301E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 4.0301E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }

40
tests/v1/Refs/t23.abo
View File

@ -273,34 +273,34 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.19921 0.19921
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.5694E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5694E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3812E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.3812E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.6582E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 2.6582E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 2.6705E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 2.6705E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 2.5694E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5694E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3812E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.3812E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.6582E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 2.6582E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 2.6705E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 2.6705E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 2.5694E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5694E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3812E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.3812E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.6582E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 2.6582E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 2.6705E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 2.6705E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }

40
tests/v1/Refs/t24.abo
View File

@ -274,34 +274,34 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.20637 0.20637
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
Integrated= 0.0000E+00 Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815 )Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815
Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815 )Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815
Integrated= 1.0000E+00 Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
Next maximum= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 )Next maximum= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 )Next minimum= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }

8
tests/v1/Refs/t28.abo
View File

@ -403,10 +403,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 1, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 1, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-12.87630 -12.87630
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9257E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.9257E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.6638E+00 at reduced coord. 0.0000 0.0333 0.9667 )Next maximum= 1.6638E+00 at reduced coord. 0.0000 0.0333 0.9667
Minimum= 8.1974E-04 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 8.1974E-04 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 8.5146E-04 at reduced coord. 0.5000 0.5000 0.4667 )Next minimum= 8.5146E-04 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t29.abo
View File

@ -403,10 +403,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 1, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 1, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-12.86381 -12.86381
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9281E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 1.9281E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.6661E+00 at reduced coord. 0.0000 0.0333 0.9667 )Next maximum= 1.6661E+00 at reduced coord. 0.0000 0.0333 0.9667
Minimum= 8.3017E-04 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 8.3017E-04 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 8.6214E-04 at reduced coord. 0.5000 0.5000 0.4667 )Next minimum= 8.6214E-04 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t30.abo
View File

@ -281,10 +281,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.35868 -0.35868
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.6239E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 2.6239E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 2.4067E+00 at reduced coord. 0.0000 0.9844 0.0000 )Next maximum= 2.4067E+00 at reduced coord. 0.0000 0.9844 0.0000
Minimum= 7.9221E-05 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 7.9221E-05 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 7.9253E-05 at reduced coord. 0.5000 0.5000 0.4844 )Next minimum= 7.9253E-05 at reduced coord. 0.5000 0.5000 0.4844
Integrated= 2.0000E+00 Integrated= 2.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t31.abo
View File

@ -334,10 +334,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-10.31717 -3.42838 -3.38300 -3.38299 -10.31717 -3.42838 -3.38300 -3.38299
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.6614E-02 at reduced coord. 0.5111 0.6444 0.5111 ) Maximum= 3.6614E-02 at reduced coord. 0.5111 0.6444 0.5111
Next maximum= 3.6614E-02 at reduced coord. 0.4889 0.6444 0.5111 )Next maximum= 3.6614E-02 at reduced coord. 0.4889 0.6444 0.5111
Minimum= 7.2746E-06 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 7.2746E-06 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 7.3211E-06 at reduced coord. 0.0222 0.0000 0.0000 )Next minimum= 7.3211E-06 at reduced coord. 0.0222 0.0000 0.0000
Integrated= 4.0000E+00 Integrated= 4.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t32.abo
View File

@ -324,10 +324,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-10.01740 -3.12894 -3.08286 -3.08286 -10.01740 -3.12894 -3.08286 -3.08286
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.7352E-02 at reduced coord. 0.5111 0.6000 0.6000 ) Maximum= 3.7352E-02 at reduced coord. 0.5111 0.6000 0.6000
Next maximum= 3.7352E-02 at reduced coord. 0.4889 0.6000 0.6000 )Next maximum= 3.7352E-02 at reduced coord. 0.4889 0.6000 0.6000
Minimum= 7.0713E-06 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 7.0713E-06 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 7.1836E-06 at reduced coord. 0.0222 0.0000 0.0000 )Next minimum= 7.1836E-06 at reduced coord. 0.0222 0.0000 0.0000
Integrated= 4.0000E+00 Integrated= 4.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t34.abo
View File

@ -376,10 +376,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
-5.95662 -1.59690 -1.59690 -1.51259 -0.81684 -0.81684 7.08915 8.06650 -5.95662 -1.59690 -1.59690 -1.51259 -0.81684 -0.81684 7.08915 8.06650
8.06650 8.06650
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 3.3160E-01 at reduced coord. 0.6667 0.5333 0.6667 ) Maximum= 3.3160E-01 at reduced coord. 0.6667 0.5333 0.6667
Next maximum= 3.3160E-01 at reduced coord. 0.3333 0.5333 0.6667 )Next maximum= 3.3160E-01 at reduced coord. 0.3333 0.5333 0.6667
Minimum= 1.3773E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 1.3773E-03 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 1.6010E-03 at reduced coord. 0.0000 0.0667 0.0000 )Next minimum= 1.6010E-03 at reduced coord. 0.0000 0.0667 0.0000
Integrated= 1.4000E+01 Integrated= 1.4000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t35.abo
View File

@ -340,10 +340,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.99000 3.36356 3.36356 4.04951 -3.99000 3.36356 3.36356 4.04951
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.0877E-02 at reduced coord. 0.7333 0.5333 0.5333 ) Maximum= 5.0877E-02 at reduced coord. 0.7333 0.5333 0.5333
Next maximum= 5.0877E-02 at reduced coord. 0.2667 0.5333 0.5333 )Next maximum= 5.0877E-02 at reduced coord. 0.2667 0.5333 0.5333
Minimum= 2.6701E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 2.6701E-03 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 2.7834E-03 at reduced coord. 0.0667 0.0000 0.0000 )Next minimum= 2.7834E-03 at reduced coord. 0.0667 0.0000 0.0000
Integrated= 4.0000E+00 Integrated= 4.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t36.abo
View File

@ -261,10 +261,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-34.04092 -16.66178 -15.44638 -15.41813 -34.04092 -16.66178 -15.44638 -15.41813
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0417 0.0833 ) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0417 0.0833
Next maximum= 9.9189E-01 at reduced coord. 0.0000 0.0833 0.0417 )Next maximum= 9.9189E-01 at reduced coord. 0.0000 0.0833 0.0417
Minimum= 4.1756E-07 at reduced coord. 0.4167 0.5000 0.5833 ) Minimum= 4.1756E-07 at reduced coord. 0.4167 0.5000 0.5833
Next minimum= 7.0435E-07 at reduced coord. 0.5000 0.5833 0.5833 )Next minimum= 7.0435E-07 at reduced coord. 0.5000 0.5833 0.5833
Integrated= 6.0000E+00 Integrated= 6.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t38.abo
View File

@ -281,10 +281,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-18.44742 -18.24388 -17.98872 -17.86424 -17.62996 -17.23109 -3.28874 -0.18534 -18.44742 -18.24388 -17.98872 -17.86424 -17.62996 -17.23109 -3.28874 -0.18534
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 4.4700E-01 at reduced coord. 0.1111 0.8889 0.8889 ) Maximum= 4.4700E-01 at reduced coord. 0.1111 0.8889 0.8889
Next maximum= 4.4700E-01 at reduced coord. 0.8889 0.1111 0.8889 )Next maximum= 4.4700E-01 at reduced coord. 0.8889 0.1111 0.8889
Minimum= 6.4294E-03 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 6.4294E-03 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 6.7715E-03 at reduced coord. 0.5000 0.5000 0.4444 )Next minimum= 6.7715E-03 at reduced coord. 0.5000 0.5000 0.4444
Integrated= 1.6000E+01 Integrated= 1.6000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t40.abo
View File

@ -1067,10 +1067,10 @@ force_length_stats: {min: 1.18273621E-18, max: 2.24115399E-01, mean: 4.496
22.00446 22.60120 22.92532 23.23188 23.67439 24.00025 24.54915 25.56323 22.00446 22.60120 22.92532 23.23188 23.67439 24.00025 24.54915 25.56323
26.02289 26.26500 26.02289 26.26500
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 1.9104E-01 at reduced coord. 0.5750 0.9250 0.9250 ) Maximum= 1.9104E-01 at reduced coord. 0.5750 0.9250 0.9250
Next maximum= 1.9104E-01 at reduced coord. 0.4250 0.0750 0.9250 )Next maximum= 1.9104E-01 at reduced coord. 0.4250 0.0750 0.9250
Minimum= 3.2871E-02 at reduced coord. 0.9000 0.1000 0.1000 ) Minimum= 3.2871E-02 at reduced coord. 0.9000 0.1000 0.1000
Next minimum= 3.2871E-02 at reduced coord. 0.1000 0.9000 0.1000 )Next minimum= 3.2871E-02 at reduced coord. 0.1000 0.9000 0.1000
Integrated= 2.5200E+02 Integrated= 2.5200E+02
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t41.abo
View File

@ -446,10 +446,10 @@ force_length_stats: {min: 3.84726402E-32, max: 4.62559553E-02, mean: 3.090
-4.75731 -4.43240 -4.38340 -4.30805 -3.84962 -3.71423 -3.52774 -3.46529 -4.75731 -4.43240 -4.38340 -4.30805 -3.84962 -3.71423 -3.52774 -3.46529
-3.28826 -3.14937 -2.68757 -2.50209 -3.28826 -3.14937 -2.68757 -2.50209
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 9.4952E-02 at reduced coord. 0.5000 0.8333 0.9074 ) Maximum= 9.4952E-02 at reduced coord. 0.5000 0.8333 0.9074
Next maximum= 9.4952E-02 at reduced coord. 0.8333 0.5000 0.9074 )Next maximum= 9.4952E-02 at reduced coord. 0.8333 0.5000 0.9074
Minimum= 4.0378E-04 at reduced coord. 0.3333 0.1111 0.5000 ) Minimum= 4.0378E-04 at reduced coord. 0.3333 0.1111 0.5000
Next minimum= 4.0378E-04 at reduced coord. 0.6667 0.1111 0.5000 )Next minimum= 4.0378E-04 at reduced coord. 0.6667 0.1111 0.5000
Integrated= 6.0000E+01 Integrated= 6.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t42.abo
View File

@ -1461,10 +1461,10 @@ force_length_stats: {min: 6.82845738E-03, max: 1.86038971E+00, mean: 2.991
8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152
9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226 9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667 ) Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667
Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667 )Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667
Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148 ) Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148
Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148 )Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148
Integrated= 3.0400E+02 Integrated= 3.0400E+02
--- !EnergyTerms --- !EnergyTerms

16
tests/v1/Refs/t43.abo
View File

@ -1553,10 +1553,10 @@ force_length_stats: {min: 6.82845738E-03, max: 1.86038971E+00, mean: 2.991
8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152
9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226 9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667 ) Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667
Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667 )Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667
Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148 ) Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148
Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148 )Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148
Integrated= 3.0400E+02 Integrated= 3.0400E+02
--- !EnergyTerms --- !EnergyTerms
@ -2999,10 +2999,10 @@ force_length_stats: {min: 6.82845738E-03, max: 1.86038971E+00, mean: 2.991
8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152
9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226 9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667 ) Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667
Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667 )Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667
Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148 ) Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148
Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148 )Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148
Integrated= 3.0400E+02 Integrated= 3.0400E+02
--- !EnergyTerms --- !EnergyTerms

32
tests/v1/Refs/t45.abo
View File

@ -1243,32 +1243,32 @@ force_length_stats: {min: 8.20850178E-06, max: 8.20850178E-06, mean: 8.208
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.78947 -5.25780 -2.21785 -8.78947 -5.25780 -2.21785
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1288E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Maximum= 8.1288E-02 at reduced coord. 0.0333 0.0000 0.0000
Next maximum= 8.1288E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 8.1288E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0110E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.0110E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.0110E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0110E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 7.4251E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4251E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7824E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.7824E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1178E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Maximum= 4.1178E-02 at reduced coord. 0.0333 0.0000 0.0000
Next maximum= 4.1178E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 4.1178E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 8.5110E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.5110E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8756E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.8756E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8769E-02 at reduced coord. 0.8667 0.9000 0.8500 ) Maximum= 1.8769E-02 at reduced coord. 0.8667 0.9000 0.8500
Next maximum= 1.8769E-02 at reduced coord. 0.8667 0.8500 0.9000 )Next maximum= 1.8769E-02 at reduced coord. 0.8667 0.8500 0.9000
Minimum= -1.8052E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8052E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8052E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8052E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2766E-01 at reduced coord. 0.0000 0.3500 0.3000 ) Maximum= 6.2766E-01 at reduced coord. 0.0000 0.3500 0.3000
Next maximum= 6.2766E-01 at reduced coord. 0.0000 0.3000 0.3500 )Next maximum= 6.2766E-01 at reduced coord. 0.0000 0.3000 0.3500
Minimum= -6.8140E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8140E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7218E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7218E-02 at reduced coord. 0.5000 0.5000 0.5000

32
tests/v1/Refs/t46.abo
View File

@ -357,32 +357,32 @@ force_length_stats: {min: 1.09974955E-05, max: 1.09974955E-05, mean: 1.099
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.78954 -5.25778 -2.21784 -8.78954 -5.25778 -2.21784
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1290E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Maximum= 8.1290E-02 at reduced coord. 0.0333 0.0000 0.0000
Next maximum= 8.1290E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 8.1290E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0111E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.0111E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.0111E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0111E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 7.4250E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4250E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7822E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.7822E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1179E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Maximum= 4.1179E-02 at reduced coord. 0.0333 0.0000 0.0000
Next maximum= 4.1179E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 4.1179E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 8.5108E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.5108E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8754E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.8754E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8769E-02 at reduced coord. 0.8667 0.8500 0.9000 ) Maximum= 1.8769E-02 at reduced coord. 0.8667 0.8500 0.9000
Next maximum= 1.8769E-02 at reduced coord. 0.1333 0.1500 0.1000 )Next maximum= 1.8769E-02 at reduced coord. 0.1333 0.1500 0.1000
Minimum= -1.8052E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8052E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8052E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8052E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2767E-01 at reduced coord. 0.0000 0.3000 0.3500 ) Maximum= 6.2767E-01 at reduced coord. 0.0000 0.3000 0.3500
Next maximum= 6.2767E-01 at reduced coord. 0.0000 0.3500 0.3000 )Next maximum= 6.2767E-01 at reduced coord. 0.0000 0.3500 0.3000
Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7221E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7221E-02 at reduced coord. 0.5000 0.5000 0.5000

32
tests/v1/Refs/t47.abo
View File

@ -575,32 +575,32 @@ force_length_stats: {min: 1.10897030E-05, max: 1.10897030E-05, mean: 1.108
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.78954 -5.25777 -2.21784 -8.78954 -5.25777 -2.21784
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1301E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Maximum= 8.1301E-02 at reduced coord. 0.0333 0.0000 0.0000
Next maximum= 8.1280E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 8.1280E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6655E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.6655E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0116E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Maximum= 4.0116E-02 at reduced coord. 0.0333 0.0000 0.0000
Next maximum= 4.0106E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 4.0106E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 7.4250E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4250E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7809E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.7809E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1184E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Maximum= 4.1184E-02 at reduced coord. 0.0333 0.0000 0.0000
Next maximum= 4.1173E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 4.1173E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 8.5108E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.5108E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8738E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.8738E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8797E-02 at reduced coord. 0.1333 0.1500 0.1000 ) Maximum= 1.8797E-02 at reduced coord. 0.1333 0.1500 0.1000
Next maximum= 1.8797E-02 at reduced coord. 0.1333 0.1500 0.9000 )Next maximum= 1.8797E-02 at reduced coord. 0.1333 0.1500 0.9000
Minimum= -1.8053E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8053E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2767E-01 at reduced coord. 0.0000 0.3500 0.3000 ) Maximum= 6.2767E-01 at reduced coord. 0.0000 0.3500 0.3000
Next maximum= 6.2767E-01 at reduced coord. 0.0000 0.3000 0.3500 )Next maximum= 6.2767E-01 at reduced coord. 0.0000 0.3000 0.3500
Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7221E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7221E-02 at reduced coord. 0.5000 0.5000 0.5000

32
tests/v1/Refs/t48.abo
View File

@ -1841,32 +1841,32 @@ force_length_stats: {min: 6.52355710E-06, max: 6.52355710E-06, mean: 6.523
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.78946 -5.25780 -2.21785 -8.78946 -5.25780 -2.21785
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1287E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 8.1287E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 8.1287E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 8.1287E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0110E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.0110E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.0110E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0110E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 7.4252E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4252E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7825E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.7825E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1177E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.1177E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.1177E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.1177E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 8.5111E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.5111E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8756E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.8756E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8769E-02 at reduced coord. 0.8667 0.9000 0.8500 ) Maximum= 1.8769E-02 at reduced coord. 0.8667 0.9000 0.8500
Next maximum= 1.8769E-02 at reduced coord. 0.1333 0.1000 0.1500 )Next maximum= 1.8769E-02 at reduced coord. 0.1333 0.1000 0.1500
Minimum= -1.8051E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8051E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2766E-01 at reduced coord. 0.0000 0.3500 0.3000 ) Maximum= 6.2766E-01 at reduced coord. 0.0000 0.3500 0.3000
Next maximum= 6.2766E-01 at reduced coord. 0.0000 0.6500 0.3000 )Next maximum= 6.2766E-01 at reduced coord. 0.0000 0.6500 0.3000
Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7220E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7220E-02 at reduced coord. 0.5000 0.5000 0.5000

32
tests/v1/Refs/t49.abo
View File

@ -1842,32 +1842,32 @@ force_length_stats: {min: 6.52355710E-06, max: 6.52355710E-06, mean: 6.523
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.78946 -5.25780 -2.21785 -8.78946 -5.25780 -2.21785
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1287E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 8.1287E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 8.1287E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 8.1287E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0110E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.0110E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.0110E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0110E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 7.4252E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4252E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7825E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.7825E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1177E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.1177E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.1177E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.1177E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 8.5111E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.5111E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8756E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.8756E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8769E-02 at reduced coord. 0.8667 0.9000 0.8500 ) Maximum= 1.8769E-02 at reduced coord. 0.8667 0.9000 0.8500
Next maximum= 1.8769E-02 at reduced coord. 0.1333 0.1000 0.1500 )Next maximum= 1.8769E-02 at reduced coord. 0.1333 0.1000 0.1500
Minimum= -1.8051E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8051E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2766E-01 at reduced coord. 0.0000 0.3500 0.3000 ) Maximum= 6.2766E-01 at reduced coord. 0.0000 0.3500 0.3000
Next maximum= 6.2766E-01 at reduced coord. 0.0000 0.6500 0.3000 )Next maximum= 6.2766E-01 at reduced coord. 0.0000 0.6500 0.3000
Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7220E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7220E-02 at reduced coord. 0.5000 0.5000 0.5000

32
tests/v1/Refs/t50.abo
View File

@ -1793,32 +1793,32 @@ force_length_stats: {min: 3.65362004E-07, max: 3.65362004E-07, mean: 3.653
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.78936 -5.25783 -2.21786 -8.78936 -5.25783 -2.21786
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.1283E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 8.1283E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 8.1283E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 8.1283E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 1.5937E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.5937E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.6659E-04 at reduced coord. 0.9667 0.5000 0.5000 )Next minimum= 1.6659E-04 at reduced coord. 0.9667 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.0108E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.0108E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.0108E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0108E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 7.4256E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.4256E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.7827E-05 at reduced coord. 0.9667 0.5000 0.5000 )Next minimum= 7.7827E-05 at reduced coord. 0.9667 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.1175E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Maximum= 4.1175E-02 at reduced coord. 0.9667 0.0000 0.0000
Next maximum= 4.1175E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.1175E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 8.5115E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 8.5115E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.8760E-05 at reduced coord. 0.9667 0.5000 0.5000 )Next minimum= 8.8760E-05 at reduced coord. 0.9667 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.8769E-02 at reduced coord. 0.8667 0.1000 0.8500 ) Maximum= 1.8769E-02 at reduced coord. 0.8667 0.1000 0.8500
Next maximum= 1.8769E-02 at reduced coord. 0.8667 0.1500 0.9000 )Next maximum= 1.8769E-02 at reduced coord. 0.8667 0.1500 0.9000
Minimum= -1.8051E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8051E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2765E-01 at reduced coord. 0.0000 0.6500 0.7000 ) Maximum= 6.2765E-01 at reduced coord. 0.0000 0.6500 0.7000
Next maximum= 6.2765E-01 at reduced coord. 0.0000 0.7000 0.6500 )Next maximum= 6.2765E-01 at reduced coord. 0.0000 0.7000 0.6500
Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000 Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= -6.7219E-02 at reduced coord. 0.5000 0.5000 0.5000 Next minimum= -6.7219E-02 at reduced coord. 0.5000 0.5000 0.5000

8
tests/v1/Refs/t51.abo
View File

@ -527,10 +527,10 @@ force_length_stats: {min: 8.76388327E-03, max: 8.76388327E-03, mean: 8.763
5.57210 5.97720 6.26496 6.72669 6.82214 7.25153 7.66490 8.14399 5.57210 5.97720 6.26496 6.72669 6.82214 7.25153 7.66490 8.14399
8.20777 8.46026 8.91724 9.09023 8.20777 8.46026 8.91724 9.09023
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 2.1362E-02 at reduced coord. 0.2083 0.0000 0.0000 ) Maximum= 2.1362E-02 at reduced coord. 0.2083 0.0000 0.0000
Next maximum= 2.1362E-02 at reduced coord. 0.1250 0.0000 0.0000 )Next maximum= 2.1362E-02 at reduced coord. 0.1250 0.0000 0.0000
Minimum= 2.8192E-04 at reduced coord. 0.6667 0.5000 0.5000 ) Minimum= 2.8192E-04 at reduced coord. 0.6667 0.5000 0.5000
Next minimum= 2.8560E-04 at reduced coord. 0.6667 0.5000 0.4375 )Next minimum= 2.8560E-04 at reduced coord. 0.6667 0.5000 0.4375
Integrated= 6.0000E+00 Integrated= 6.0000E+00
--- !EnergyTerms --- !EnergyTerms

40
tests/v1/Refs/t53.abo
View File

@ -581,34 +581,34 @@ force_length_stats: {min: 1.24072673E-01, max: 1.24072673E-01, mean: 1.240
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.57595 2.47842 4.93900 6.93058 6.93058 8.81645 10.13563 10.13563 -1.57595 2.47842 4.93900 6.93058 6.93058 8.81645 10.13563 10.13563
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.6336E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 7.6336E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 7.3953E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 7.3953E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 4.7712E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 4.7712E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 5.0493E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 5.0493E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 3.8168E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 3.8168E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 3.7364E-02 at reduced coord. 0.0000 0.0000 0.0500 )Next maximum= 3.7364E-02 at reduced coord. 0.0000 0.0000 0.0500
Minimum= 2.3856E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 2.3856E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 2.5247E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 2.5247E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 3.8168E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 3.8168E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 3.6976E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 3.6976E-02 at reduced coord. 0.0333 0.0000 0.0000
Minimum= 2.3856E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 2.3856E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 2.5247E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 2.5247E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.5371E-02 at reduced coord. 0.1333 0.8500 0.9000 ) Maximum= 1.5371E-02 at reduced coord. 0.1333 0.8500 0.9000
Next maximum= 1.5371E-02 at reduced coord. 0.1333 0.1500 0.9000 )Next maximum= 1.5371E-02 at reduced coord. 0.1333 0.1500 0.9000
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.2860E-01 at reduced coord. 0.0000 0.7000 0.7000 ) Maximum= 6.2860E-01 at reduced coord. 0.0000 0.7000 0.7000
Next maximum= 6.2860E-01 at reduced coord. 0.0000 0.3000 0.7000 )Next maximum= 6.2860E-01 at reduced coord. 0.0000 0.3000 0.7000
Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
--- !EnergyTerms --- !EnergyTerms
iteration_state : {dtset: 1, } iteration_state : {dtset: 1, }

32
tests/v1/Refs/t54.abo
View File

@ -585,32 +585,32 @@ force_length_stats: {min: 1.77515116E-02, max: 1.77515116E-02, mean: 1.775
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.06321 -5.17705 -2.20117 -0.14772 -0.14772 2.72080 2.72080 3.25284 -9.06321 -5.17705 -2.20117 -0.14772 -0.14772 2.72080 2.72080 3.25284
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 9.3190E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 9.3190E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 9.1241E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 9.1241E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 1.4416E-04 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 1.4416E-04 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 1.5479E-04 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 1.5479E-04 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
Spin up density [el/Bohr^3] Spin up density [el/Bohr^3]
Maximum= 4.5995E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 4.5995E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 4.5063E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 4.5063E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 6.7407E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 6.7407E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 7.2736E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 7.2736E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 5.0000E+00 Integrated= 5.0000E+00
Spin down density [el/Bohr^3] Spin down density [el/Bohr^3]
Maximum= 4.7195E-02 at reduced coord. 0.0000 0.0000 0.0000 ) Maximum= 4.7195E-02 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 4.6178E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 4.6178E-02 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 7.6752E-05 at reduced coord. 0.0000 0.5000 0.5000 ) Minimum= 7.6752E-05 at reduced coord. 0.0000 0.5000 0.5000
Next minimum= 8.2054E-05 at reduced coord. 0.0333 0.5000 0.5000 )Next minimum= 8.2054E-05 at reduced coord. 0.0333 0.5000 0.5000
Integrated= 3.0000E+00 Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3] Magnetization (spin up - spin down) [el/Bohr^3]
Maximum= 1.9541E-02 at reduced coord. 0.1333 0.1000 0.1500 ) Maximum= 1.9541E-02 at reduced coord. 0.1333 0.1000 0.1500
Next maximum= 1.9541E-02 at reduced coord. 0.1333 0.9000 0.1500 )Next maximum= 1.9541E-02 at reduced coord. 0.1333 0.9000 0.1500
Minimum= -1.8816E-03 at reduced coord. 0.3000 0.0000 0.0000 Minimum= -1.8816E-03 at reduced coord. 0.3000 0.0000 0.0000
Next minimum= -1.8816E-03 at reduced coord. 0.7000 0.0000 0.0000 Next minimum= -1.8816E-03 at reduced coord. 0.7000 0.0000 0.0000
Integrated= 2.0000E+00 Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1) Relative magnetization (=zeta, between -1 and 1)
Maximum= 6.5690E-01 at reduced coord. 0.0000 0.3000 0.3500 ) Maximum= 6.5690E-01 at reduced coord. 0.0000 0.3000 0.3500
Next maximum= 6.5690E-01 at reduced coord. 0.0000 0.3500 0.3000 )Next maximum= 6.5690E-01 at reduced coord. 0.0000 0.3500 0.3000
Minimum= -6.9962E-02 at reduced coord. 0.5000 0.5000 0.5000 Minimum= -6.9962E-02 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= -6.9239E-02 at reduced coord. 0.4667 0.5000 0.5000 Next minimum= -6.9239E-02 at reduced coord. 0.4667 0.5000 0.5000

8
tests/v1/Refs/t55.abo
View File

@ -667,10 +667,10 @@ force_length_stats: {min: 1.78544609E-02, max: 4.58638316E-01, mean: 2.131
5.42623 6.00923 6.34780 7.03408 7.78207 8.24959 8.40042 9.58467 5.42623 6.00923 6.34780 7.03408 7.78207 8.24959 8.40042 9.58467
9.81032 9.94739 11.66830 12.90219 9.81032 9.94739 11.66830 12.90219
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.5186E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.5186E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.5186E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.5186E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 1.2957E-03 at reduced coord. 0.5000 0.5000 0.5111 ) Minimum= 1.2957E-03 at reduced coord. 0.5000 0.5000 0.5111
Next minimum= 1.2976E-03 at reduced coord. 0.5000 0.5000 0.4889 )Next minimum= 1.2976E-03 at reduced coord. 0.5000 0.5000 0.4889
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t57.abo
View File

@ -755,10 +755,10 @@ force_length_stats: {min: 9.64755614E-03, max: 1.99192439E-01, mean: 8.740
-4.86453 -4.56044 -4.34111 -4.04272 -2.99382 -2.79852 -2.24787 -1.92693 -4.86453 -4.56044 -4.34111 -4.04272 -2.99382 -2.79852 -2.24787 -1.92693
-1.10333 -0.93085 -0.02159 0.54462 -1.10333 -0.93085 -0.02159 0.54462
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5584E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5584E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5584E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5584E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t58.abo
View File

@ -755,10 +755,10 @@ force_length_stats: {min: 9.64755614E-03, max: 1.99192439E-01, mean: 8.740
-4.86453 -4.56044 -4.34111 -4.04272 -2.99382 -2.79852 -2.24787 -1.92693 -4.86453 -4.56044 -4.34111 -4.04272 -2.99382 -2.79852 -2.24787 -1.92693
-1.10333 -0.93085 -0.02159 0.54462 -1.10333 -0.93085 -0.02159 0.54462
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5584E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5584E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5584E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5584E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t59.abo
View File

@ -459,10 +459,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-1.95109 0.88913 3.60248 4.95309 -1.95109 0.88913 3.60248 4.95309
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.9221E-02 at reduced coord. 0.0000 0.0000 0.5000 ) Maximum= 8.9221E-02 at reduced coord. 0.0000 0.0000 0.5000
Next maximum= 8.9221E-02 at reduced coord. 0.0000 0.5000 0.0000 )Next maximum= 8.9221E-02 at reduced coord. 0.0000 0.5000 0.0000
Minimum= 3.2855E-03 at reduced coord. 0.3750 0.3750 0.3750 ) Minimum= 3.2855E-03 at reduced coord. 0.3750 0.3750 0.3750
Next minimum= 3.2855E-03 at reduced coord. 0.6250 0.6250 0.6250 )Next minimum= 3.2855E-03 at reduced coord. 0.6250 0.6250 0.6250
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t71.abo
View File

@ -755,10 +755,10 @@ force_length_stats: {min: 9.64755614E-03, max: 1.99192439E-01, mean: 8.740
-4.86453 -4.56044 -4.34111 -4.04272 -2.99382 -2.79852 -2.24787 -1.92693 -4.86453 -4.56044 -4.34111 -4.04272 -2.99382 -2.79852 -2.24787 -1.92693
-1.10333 -0.93085 -0.02159 0.54462 -1.10333 -0.93085 -0.02159 0.54462
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5584E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5584E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5584E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5584E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t72.abo
View File

@ -755,10 +755,10 @@ force_length_stats: {min: 9.64744568E-03, max: 1.99192302E-01, mean: 8.740
-4.86443 -4.56034 -4.34102 -4.04263 -2.99373 -2.79843 -2.24778 -1.92683 -4.86443 -4.56034 -4.34102 -4.04263 -2.99373 -2.79843 -2.24778 -1.92683
-1.10324 -0.93076 -0.02150 0.54471 -1.10324 -0.93076 -0.02150 0.54471
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7494E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7494E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5582E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5582E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5582E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5582E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

8
tests/v1/Refs/t73.abo
View File

@ -756,10 +756,10 @@ force_length_stats: {min: 9.62894254E-03, max: 1.98853650E-01, mean: 8.725
-4.87429 -4.57025 -4.35091 -4.05242 -3.00367 -2.80831 -2.25740 -1.93670 -4.87429 -4.57025 -4.35091 -4.05242 -3.00367 -2.80831 -2.25740 -1.93670
-1.11319 -0.94064 -0.03162 0.53479 -1.11319 -0.94064 -0.03162 0.53479
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 7.7495E-02 at reduced coord. 0.7500 0.7500 0.0667 ) Maximum= 7.7495E-02 at reduced coord. 0.7500 0.7500 0.0667
Next maximum= 7.7495E-02 at reduced coord. 0.2500 0.7500 0.0667 )Next maximum= 7.7495E-02 at reduced coord. 0.2500 0.7500 0.0667
Minimum= 4.5476E-04 at reduced coord. 0.4167 0.4167 0.5111 ) Minimum= 4.5476E-04 at reduced coord. 0.4167 0.4167 0.5111
Next minimum= 4.5476E-04 at reduced coord. 0.5833 0.4167 0.5111 )Next minimum= 4.5476E-04 at reduced coord. 0.5833 0.4167 0.5111
Integrated= 3.0000E+01 Integrated= 3.0000E+01
--- !EnergyTerms --- !EnergyTerms

24
tests/v1/Refs/t77.abo
View File

@ -477,10 +477,10 @@ force_length_stats: {min: 1.82896515E-25, max: 1.82896515E-25, mean: 1.828
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-2.68760 0.24461 2.88481 4.26591 -2.68760 0.24461 2.88481 4.26591
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 8.8098E-02 at reduced coord. 0.1667 0.1667 0.5833 ) Maximum= 8.8098E-02 at reduced coord. 0.1667 0.1667 0.5833
Next maximum= 8.8098E-02 at reduced coord. 0.0833 0.1667 0.5833 )Next maximum= 8.8098E-02 at reduced coord. 0.0833 0.1667 0.5833
Minimum= 3.9714E-03 at reduced coord. 0.7500 0.7500 0.7500 ) Minimum= 3.9714E-03 at reduced coord. 0.7500 0.7500 0.7500
Next minimum= 3.9714E-03 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 3.9714E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -727,10 +727,10 @@ force_length_stats: {min: 1.68290326E-30, max: 1.68290326E-30, mean: 1.682
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-2.68760 0.24461 2.88481 4.26591 -2.68760 0.24461 2.88481 4.26591
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 9.3109E-02 at reduced coord. 0.1333 0.1333 0.6000 ) Maximum= 9.3109E-02 at reduced coord. 0.1333 0.1333 0.6000
Next maximum= 9.3109E-02 at reduced coord. 0.1333 0.6000 0.1333 )Next maximum= 9.3109E-02 at reduced coord. 0.1333 0.6000 0.1333
Minimum= 4.0851E-03 at reduced coord. 0.7333 0.7333 0.7333 ) Minimum= 4.0851E-03 at reduced coord. 0.7333 0.7333 0.7333
Next minimum= 4.0851E-03 at reduced coord. 0.8000 0.7333 0.7333 )Next minimum= 4.0851E-03 at reduced coord. 0.8000 0.7333 0.7333
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms
@ -977,10 +977,10 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-2.68760 0.24461 2.88481 4.26591 -2.68760 0.24461 2.88481 4.26591
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 9.3837E-02 at reduced coord. 0.1250 0.1250 0.6250 ) Maximum= 9.3837E-02 at reduced coord. 0.1250 0.1250 0.6250
Next maximum= 9.3837E-02 at reduced coord. 0.1250 0.6250 0.1250 )Next maximum= 9.3837E-02 at reduced coord. 0.1250 0.6250 0.1250
Minimum= 3.9714E-03 at reduced coord. 0.5000 0.5000 0.5000 ) Minimum= 3.9714E-03 at reduced coord. 0.5000 0.5000 0.5000
Next minimum= 3.9714E-03 at reduced coord. 0.7500 0.7500 0.7500 )Next minimum= 3.9714E-03 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00 Integrated= 8.0000E+00
--- !EnergyTerms --- !EnergyTerms

16
tests/v1/Refs/t90.abo
View File

@ -454,10 +454,10 @@ force_length_stats: {min: 1.08420217E-19, max: 7.74103817E-03, mean: 3.870
-3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129 -3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129
4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771 4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.0209E-02 at reduced coord. 0.1000 0.9000 0.9000 ) Maximum= 5.0209E-02 at reduced coord. 0.1000 0.9000 0.9000
Next maximum= 5.0209E-02 at reduced coord. 0.9000 0.1000 0.9000 )Next maximum= 5.0209E-02 at reduced coord. 0.9000 0.1000 0.9000
Minimum= 6.0674E-03 at reduced coord. 0.0000 0.5000 0.0000 ) Minimum= 6.0674E-03 at reduced coord. 0.0000 0.5000 0.0000
Next minimum= 6.9241E-03 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 6.9241E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms
@ -762,10 +762,10 @@ force_length_stats: {min: 2.18527934E-19, max: 7.74103817E-03, mean: 3.870
-3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129 -3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129
4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771 4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.0209E-02 at reduced coord. 0.1000 0.9000 0.9000 ) Maximum= 5.0209E-02 at reduced coord. 0.1000 0.9000 0.9000
Next maximum= 5.0209E-02 at reduced coord. 0.9000 0.1000 0.9000 )Next maximum= 5.0209E-02 at reduced coord. 0.9000 0.1000 0.9000
Minimum= 6.0674E-03 at reduced coord. 0.0000 0.5000 0.0000 ) Minimum= 6.0674E-03 at reduced coord. 0.0000 0.5000 0.0000
Next minimum= 6.9241E-03 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 6.9241E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms

24
tests/v1/Refs/t91.abo
View File

@ -426,10 +426,10 @@ force_length_stats: {min: 3.09160095E+00, max: 3.09160095E+00, mean: 3.091
kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000 ) Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000
Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000 )Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000
Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000 ) Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000
Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000 )Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000
Integrated= 1.6000E+01 Integrated= 1.6000E+01
--- !EnergyTerms --- !EnergyTerms
@ -666,10 +666,10 @@ force_length_stats: {min: 3.09160095E+00, max: 3.09160095E+00, mean: 3.091
kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000 ) Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000
Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000 )Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000
Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000 ) Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000
Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000 )Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000
Integrated= 1.6000E+01 Integrated= 1.6000E+01
--- !EnergyTerms --- !EnergyTerms
@ -906,10 +906,10 @@ force_length_stats: {min: 3.09160095E+00, max: 3.09160095E+00, mean: 3.091
kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000 ) Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000
Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000 )Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000
Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000 ) Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000
Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000 )Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000
Integrated= 1.6000E+01 Integrated= 1.6000E+01
--- !EnergyTerms --- !EnergyTerms

32
tests/v1/Refs/t92.abo
View File

@ -547,10 +547,10 @@ force_length_stats: {min: 1.46923215E+01, max: 1.46923215E+01, mean: 1.469
-8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545 -8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545
2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029 2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 6.3848E-02 at reduced coord. 0.4000 0.8000 0.9000 ) Maximum= 6.3848E-02 at reduced coord. 0.4000 0.8000 0.9000
Next maximum= 6.3848E-02 at reduced coord. 0.4000 0.7000 0.9000 )Next maximum= 6.3848E-02 at reduced coord. 0.4000 0.7000 0.9000
Minimum= 6.0780E-03 at reduced coord. 0.2000 0.7000 0.2000 ) Minimum= 6.0780E-03 at reduced coord. 0.2000 0.7000 0.2000
Next minimum= 6.0780E-03 at reduced coord. 0.2000 0.8000 0.2000 )Next minimum= 6.0780E-03 at reduced coord. 0.2000 0.8000 0.2000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms
@ -807,10 +807,10 @@ force_length_stats: {min: 8.25621855E-01, max: 8.25621855E-01, mean: 8.256
-5.60698 -4.20910 -2.00425 -0.77549 0.94060 0.98750 2.69472 2.69997 -5.60698 -4.20910 -2.00425 -0.77549 0.94060 0.98750 2.69472 2.69997
4.83266 4.90685 5.26734 5.62447 6.46489 6.64232 6.74446 8.31543 4.83266 4.90685 5.26734 5.62447 6.46489 6.64232 6.74446 8.31543
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.7844E-02 at reduced coord. 0.3000 0.3000 0.8000 ) Maximum= 5.7844E-02 at reduced coord. 0.3000 0.3000 0.8000
Next maximum= 5.7844E-02 at reduced coord. 0.2000 0.3000 0.8000 )Next maximum= 5.7844E-02 at reduced coord. 0.2000 0.3000 0.8000
Minimum= 5.9222E-03 at reduced coord. 0.7000 0.1000 0.0000 ) Minimum= 5.9222E-03 at reduced coord. 0.7000 0.1000 0.0000
Next minimum= 5.9222E-03 at reduced coord. 0.8000 0.1000 0.0000 )Next minimum= 5.9222E-03 at reduced coord. 0.8000 0.1000 0.0000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms
@ -1067,10 +1067,10 @@ force_length_stats: {min: 8.30262831E-01, max: 8.30262831E-01, mean: 8.302
-5.60655 -4.20556 -1.99736 -0.77716 0.94087 0.98674 2.68172 2.69802 -5.60655 -4.20556 -1.99736 -0.77716 0.94087 0.98674 2.68172 2.69802
4.83377 4.88741 5.27672 5.65526 6.49265 6.69079 7.33560 8.98902 4.83377 4.88741 5.27672 5.65526 6.49265 6.69079 7.33560 8.98902
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.8800E-02 at reduced coord. 0.8000 0.3000 0.8000 ) Maximum= 5.8800E-02 at reduced coord. 0.8000 0.3000 0.8000
Next maximum= 5.8800E-02 at reduced coord. 0.7000 0.3000 0.8000 )Next maximum= 5.8800E-02 at reduced coord. 0.7000 0.3000 0.8000
Minimum= 6.1213E-03 at reduced coord. 0.7000 0.0000 0.1000 ) Minimum= 6.1213E-03 at reduced coord. 0.7000 0.0000 0.1000
Next minimum= 6.1213E-03 at reduced coord. 0.8000 0.0000 0.1000 )Next minimum= 6.1213E-03 at reduced coord. 0.8000 0.0000 0.1000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms
@ -1327,10 +1327,10 @@ force_length_stats: {min: 1.46923215E+01, max: 1.46923215E+01, mean: 1.469
-8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545 -8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545
2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029 2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 6.3848E-02 at reduced coord. 0.4000 0.8000 0.9000 ) Maximum= 6.3848E-02 at reduced coord. 0.4000 0.8000 0.9000
Next maximum= 6.3848E-02 at reduced coord. 0.4000 0.7000 0.9000 )Next maximum= 6.3848E-02 at reduced coord. 0.4000 0.7000 0.9000
Minimum= 6.0780E-03 at reduced coord. 0.2000 0.7000 0.2000 ) Minimum= 6.0780E-03 at reduced coord. 0.2000 0.7000 0.2000
Next minimum= 6.0780E-03 at reduced coord. 0.2000 0.8000 0.2000 )Next minimum= 6.0780E-03 at reduced coord. 0.2000 0.8000 0.2000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms

16
tests/v1/Refs/t94.abo
View File

@ -391,10 +391,10 @@ force_length_stats: {min: 3.00292401E+00, max: 3.00292401E+00, mean: 3.002
-6.27071 -3.96553 -3.74669 -3.73258 1.72890 1.80182 2.82515 3.31875 -6.27071 -3.96553 -3.74669 -3.73258 1.72890 1.80182 2.82515 3.31875
4.55507 4.63715 4.99305 5.05473 6.37901 7.17264 7.77671 9.17243 4.55507 4.63715 4.99305 5.05473 6.37901 7.17264 7.77671 9.17243
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.9428E-02 at reduced coord. 0.3000 0.7000 0.5000 ) Maximum= 5.9428E-02 at reduced coord. 0.3000 0.7000 0.5000
Next maximum= 5.9428E-02 at reduced coord. 0.7000 0.3000 0.5000 )Next maximum= 5.9428E-02 at reduced coord. 0.7000 0.3000 0.5000
Minimum= 4.8365E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 4.8365E-03 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 4.8365E-03 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 4.8365E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms
@ -651,10 +651,10 @@ force_length_stats: {min: 3.00292401E+00, max: 3.00292401E+00, mean: 3.002
-6.27071 -3.96553 -3.74669 -3.73258 1.72890 1.80182 2.82515 3.31875 -6.27071 -3.96553 -3.74669 -3.73258 1.72890 1.80182 2.82515 3.31875
4.55507 4.63715 4.99305 5.05473 6.37901 7.17264 7.77671 9.17243 4.55507 4.63715 4.99305 5.05473 6.37901 7.17264 7.77671 9.17243
Total charge density [el/Bohr^3] Total charge density [el/Bohr^3]
Maximum= 5.9428E-02 at reduced coord. 0.3000 0.7000 0.5000 ) Maximum= 5.9428E-02 at reduced coord. 0.3000 0.7000 0.5000
Next maximum= 5.9428E-02 at reduced coord. 0.7000 0.3000 0.5000 )Next maximum= 5.9428E-02 at reduced coord. 0.7000 0.3000 0.5000
Minimum= 4.8365E-03 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 4.8365E-03 at reduced coord. 0.0000 0.0000 0.0000
Next minimum= 4.8365E-03 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 4.8365E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.2000E+01 Integrated= 3.2000E+01
--- !EnergyTerms --- !EnergyTerms

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