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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
View File

@ -9,7 +9,7 @@ for file in "$@"
do
echo "working on $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 "
# put the modified file at the correct place
mv tmp.file $file

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

@ -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
0.89502 1.08304
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
== END DATASET(S) ==============================================================

8
tests/fast/Refs/t00.abo
View File

@ -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)
-0.33917
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-9.90454
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !EnergyTerms

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

@ -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)
-2.17720 0.70858 3.54978 4.94690
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !EnergyTerms

32
tests/fast/Refs/t20.abo
View File

@ -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)
-8.78965 -5.25775 -2.21784
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

32
tests/fast/Refs/t21.abo
View File

@ -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)
-8.79253 -5.25686 -2.21766
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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)
-6.04772 -3.97464 3.92317 6.41509 7.09141 7.09141 8.86344 8.86344
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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)
-18.21941 -15.96257 -15.89837 -15.84605 -7.11377 -6.66158 -6.53575
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.4000E+01
--- !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
2.28982 2.28982 2.28982 3.60963 3.60963 3.60963 5.13863 5.13863
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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)
-3.07722 -0.29262 2.45073 3.66369
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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)
-0.54437
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54437
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54444
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54444
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.53582
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.53582
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54761
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54761
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54456
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54456
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.55888
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.55888
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.56658
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.56658
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.55647
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.55647
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.57582
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.57582
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.57238
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.57238
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.58567
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.58567
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54979
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54979
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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]
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
) 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
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]
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
) 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
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]
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
) 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
Integrated= 3.4843E+00
--------------------------------------------------------------------------------
@ -434,8 +434,8 @@ Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
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
) 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
Integrated= 3.1978E+00
--------------------------------------------------------------------------------
@ -596,8 +596,8 @@ Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
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
) 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
Integrated= 3.4424E+00
--------------------------------------------------------------------------------
@ -766,8 +766,8 @@ Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
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
) 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
Integrated= 3.0031E+00
--------------------------------------------------------------------------------
@ -928,8 +928,8 @@ Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
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
) 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
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]
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
) 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
Integrated= 8.1639E+00
--------------------------------------------------------------------------------
@ -580,8 +580,8 @@ Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
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
) 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
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
28.57513 36.32216 36.32216 37.16387 37.16387 37.16391
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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
29.63886 37.48748 37.48748 38.41784 38.41784 38.41789
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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
44.29632 53.65244 53.65244 53.65244 54.14773 54.14773
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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
33.16355 41.60126 41.60126 42.89624 42.89624 42.89624
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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)
-0.14102 -0.02607 0.03141 0.20427 0.60863
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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)
-0.21922 -0.09319 -0.02551 0.15813 0.63810
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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)
-0.21922 -0.09319 -0.02551 0.15813 0.63810
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--------------------------------------------------------------------------------
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
0.00112 0.00116
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--------------------------------------------------------------------------------
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
-1.10369 -0.93166 -0.02318 0.54575
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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
-1.10369 -0.93166 -0.02318 0.54575
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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
-1.10369 -0.93166 -0.02318 0.54575
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 7.6800E+02
--- !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
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 7.6800E+02
--- !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)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
2.09241 8.73125 20.62001 20.62001 22.71887 22.71887
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.8145E-07
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.02807 0.02807 0.02737 0.02739 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.6979E-05
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.02866 0.02866 0.02762 0.02765 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.3000E+01
x component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.4972E-05
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.8000E+01
x component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0533E-05
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--------------------------------------------------------------------------------
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
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.8000E+01
x component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
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
) 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
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
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.3562E-06
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--------------------------------------------------------------------------------
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.1000E+01
--- !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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.1000E+01
--- !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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.00115 0.00125
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.00115 0.00125
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.00115 0.00125
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.8000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.4000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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
0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.2000E+01
--- !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
0.00166
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.2000E+01
--- !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
0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.2000E+01
--- !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
0.00166
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.2000E+01
--- !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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
) 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
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
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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
) 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
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
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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
) 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
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
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
0.00000 0.00000
Total charge density [el/Bohr^3]
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
) 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
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
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 0.99998 0.99998 0.99998 0.00008 0.00008 0.00008
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.1000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0500E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0500E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--------------------------------------------------------------------------------
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 0.99998 0.99998 0.99998 0.03890 0.03890 0.03890
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.1000E+01
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0507E+01
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0493E+01
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 1.4879E-02
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.1001E+01
--- !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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.1001E+01
--- !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
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.1001E+01
--- !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
1.31110 1.36800
Total charge density [el/Bohr^3]
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
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
) 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
) 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
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)
-0.11113
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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)
6.08986 6.08986 7.10593 7.96091 22.82457 22.82574
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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
88.46489 88.46490 93.39332
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
== 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)
4.31348 8.65942 13.12417 16.45897
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
4.31348 8.65941 13.12417 16.45897
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
4.31348 8.65942 13.12417 16.45897
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
4.31348 8.65942 13.12417 16.45897
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
4.31347 8.65941 13.12416 16.45897
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
--- !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)
-0.10482
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.52925
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.52936
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.52947
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.52155
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.53214
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.47376
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.52944
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.47376
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.54028
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.51203
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !EnergyTerms

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

@ -168,94 +168,94 @@ tolerances: {tolwfr: 1.00E-14, }
1rst direction:
--------------------------------------------------------------------------------
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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Spin down density [el/Bohr^4]
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
) 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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
--------------------------------------------------------------------------------
2nd direction:
--------------------------------------------------------------------------------
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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Spin down density [el/Bohr^4]
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
) 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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
--------------------------------------------------------------------------------
3rd direction:
--------------------------------------------------------------------------------
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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Spin down density [el/Bohr^4]
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
) 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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
--------------------------------------------------------------------------------
Result for Laplacian of the electron density :
--------------------------------------------------------------------------------
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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Spin down density [el/Bohr^5]
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
) 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
Integrated= 0.0000E+00
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
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
@ -263,24 +263,24 @@ Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
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
) 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
Integrated= 4.5453E-01
Spin up density [Ha/Bohr^3]
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
) 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
Integrated= 4.5453E-01
Spin down density [Ha/Bohr^3]
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
) 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
Integrated= 0.0000E+00
Magnetization (spin up - spin down) [Ha/Bohr^3]
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
) 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
Integrated= 4.5453E-01
Relative magnetization (=zeta, between -1 and 1)
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
) 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
--------------------------------------------------------------------------------
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)
-0.07987
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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)
0.19921
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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)
0.20637
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 0.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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)
-12.87630
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-12.86381
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-0.35868
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
--- !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)
-10.31717 -3.42838 -3.38300 -3.38299
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.0000E+00
--- !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)
-10.01740 -3.12894 -3.08286 -3.08286
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.0000E+00
--- !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
8.06650
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.4000E+01
--- !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)
-3.99000 3.36356 3.36356 4.04951
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 4.0000E+00
--- !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)
-34.04092 -16.66178 -15.44638 -15.41813
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 6.0000E+00
--- !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)
-18.44742 -18.24388 -17.98872 -17.86424 -17.62996 -17.23109 -3.28874 -0.18534
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.6000E+01
--- !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
26.02289 26.26500
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.5200E+02
--- !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
-3.28826 -3.14937 -2.68757 -2.50209
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 6.0000E+01
--- !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
9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0400E+02
--- !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
9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0400E+02
--- !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
9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0400E+02
--- !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)
-8.78947 -5.25780 -2.21785
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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)
-8.78954 -5.25778 -2.21784
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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)
-8.78954 -5.25777 -2.21784
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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)
-8.78946 -5.25780 -2.21785
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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)
-8.78946 -5.25780 -2.21785
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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)
-8.78936 -5.25783 -2.21786
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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
8.20777 8.46026 8.91724 9.09023
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 6.0000E+00
--- !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)
-1.57595 2.47842 4.93900 6.93058 6.93058 8.81645 10.13563 10.13563
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
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
) 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
) 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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
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
) 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
) 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
--- !EnergyTerms
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)
-9.06321 -5.17705 -2.20117 -0.14772 -0.14772 2.72080 2.72080 3.25284
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
Spin up density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 5.0000E+00
Spin down density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+00
Magnetization (spin up - spin down) [el/Bohr^3]
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
) 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
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
Integrated= 2.0000E+00
Relative magnetization (=zeta, between -1 and 1)
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
) 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
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

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
9.81032 9.94739 11.66830 12.90219
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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
-1.10333 -0.93085 -0.02159 0.54462
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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
-1.10333 -0.93085 -0.02159 0.54462
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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)
-1.95109 0.88913 3.60248 4.95309
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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
-1.10333 -0.93085 -0.02159 0.54462
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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
-1.10324 -0.93076 -0.02150 0.54471
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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
-1.11319 -0.94064 -0.03162 0.53479
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.0000E+01
--- !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)
-2.68760 0.24461 2.88481 4.26591
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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)
-2.68760 0.24461 2.88481 4.26591
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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)
-2.68760 0.24461 2.88481 4.26591
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 8.0000E+00
--- !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
4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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
4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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)
-15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.6000E+01
--- !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)
-15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.6000E+01
--- !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)
-15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 1.6000E+01
--- !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
2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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
4.83266 4.90685 5.26734 5.62447 6.46489 6.64232 6.74446 8.31543
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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
4.83377 4.88741 5.27672 5.65526 6.49265 6.69079 7.33560 8.98902
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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
2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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
4.55507 4.63715 4.99305 5.05473 6.37901 7.17264 7.77671 9.17243
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !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
4.55507 4.63715 4.99305 5.05473 6.37901 7.17264 7.77671 9.17243
Total charge density [el/Bohr^3]
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
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
) 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
) 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
Integrated= 3.2000E+01
--- !EnergyTerms

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