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abinit/tests/v4/Refs/t73.ddb.out

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**** DERIVATIVE DATABASE ****
+DDB, Version number 20230401
alas_gradients_DDB
usepaw 0
natom 2
nkpt 15
nsppol 1
nsym 24
ntypat 2
occopt 1
nband 4
acell 0.10616530850000D+02 0.10616530850000D+02 0.10616530850000D+02
amu 0.26981539000000D+02 0.74921590000000D+02
dilatmx 0.10000000000000D+01
ecut 0.30000000000000D+01
ecutsm 0.00000000000000D+00
intxc 0
iscf -2
ixc 1
kpt -0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
-0.25000000000000D+00 -0.25000000000000D+00 0.12500000000000D+00
-0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
-0.25000000000000D+00 0.25000000000000D+00 0.12500000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.12500000000000D+00
-0.25000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
-0.25000000000000D+00 -0.25000000000000D+00 0.37500000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.12500000000000D+00
-0.25000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
0.25000000000000D+00 0.25000000000000D+00 0.12500000000000D+00
-0.25000000000000D+00 0.25000000000000D+00 0.37500000000000D+00
-0.25000000000000D+00 -0.25000000000000D+00 -0.37500000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.12500000000000D+00
0.25000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.37500000000000D+00
kptnrm 0.10000000000000D+01
ngfft 12 12 12
nspden 1
nspinor 1
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01
rprim 0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
dfpt_sciss 0.00000000000000D+00
spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
symafm 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
symrel 1 0 0 0 1 0 0 0 1
0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0
0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1
0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0
0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0
0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1
0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1
0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0
0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1
1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0
-1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0
1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1
-1 1 0 -1 0 1 -1 0 0
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
tolwfr 0.10000000000000D+01
tphysel 0.00000000000000D+00
tsmear 0.10000000000000D-01
typat 1 2
wtk 0.18750000000000D+00 0.31250000000000D-01 0.62500000000000D-01
0.62500000000000D-01 0.93750000000000D-01 0.62500000000000D-01
0.31250000000000D-01 0.93750000000000D-01 0.12500000000000D+00
0.31250000000000D-01 0.62500000000000D-01 0.31250000000000D-01
0.31250000000000D-01 0.62500000000000D-01 0.31250000000000D-01
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
znucl 0.13000000000000D+02 0.33000000000000D+02
zion 0.30000000000000D+01 0.50000000000000D+01
Description of the potentials (KB energies)
vrsio8 (for pseudopotentials)=100401
usepaw = 0
dimekb = 0 lmnmax= 0
Atom type= 1 pspso= 0 nekb= 0
iln lpsang iproj ekb(:)
Atom type= 2 pspso= 0 nekb= 0
iln lpsang iproj ekb(:)
**** Database of total energy derivatives ****
Number of data blocks= 2
1st derivatives - # elements : 15
1 1 0.00000000000000D+00 0.00000000000000D+00
2 1 0.00000000000000D+00 0.00000000000000D+00
3 1 0.00000000000000D+00 0.00000000000000D+00
1 2 0.00000000000000D+00 0.00000000000000D+00
2 2 0.00000000000000D+00 0.00000000000000D+00
3 2 -0.14462449929052D-29 0.00000000000000D+00
1 4 0.35301874661776D-02 0.00000000000000D+00
2 4 0.35301874678081D-02 0.00000000000000D+00
3 4 0.35301874684464D-02 0.00000000000000D+00
1 5 0.25033124785303D-03 0.00000000000000D+00
2 5 0.25033124785303D-03 0.00000000000000D+00
3 5 0.25033124785303D-03 0.00000000000000D+00
1 6 0.00000000000000D+00 0.00000000000000D+00
2 6 0.00000000000000D+00 0.00000000000000D+00
3 6 0.00000000000000D+00 0.00000000000000D+00
Total energy - # elements : 1
-0.10094352445043D+02 0.00000000000000D+00
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