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silicon_TPSSo_DDB
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silicon_TPSSo_DDB
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**** DERIVATIVE DATABASE ****
+DDB, Version number 100401
Note : temporary (transfer) database
usepaw 0
natom 2
nkpt 4
nsppol 1
nsym 48
ntypat 1
occopt 1
nband 8
acell 0.18897261328856D+01 0.18897261328856D+01 0.18897261328856D+01
amu 0.28085500000000D+02
dilatmx 0.10000000000000D+01
ecut 0.15000000000000D+02
ecutsm 0.00000000000000D+00
intxc 0
iscf 7
ixc -202231
kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.33333333333333D+00 0.00000000000000D+00 0.00000000000000D+00
0.33333333333333D+00 0.33333333333333D+00 0.00000000000000D+00
-0.33333333333333D+00 0.33333333333333D+00 0.00000000000000D+00
kptnrm 0.10000000000000D+01
ngfft 27 27 27
nspden 1
nspinor 1
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00
rprim 0.00000000000000D+00 0.27155102531957D+01 0.27155102531957D+01
0.27155102531957D+01 0.00000000000000D+00 0.27155102531957D+01
0.27155102531957D+01 0.27155102531957D+01 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
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
-1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0
0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0
1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1
0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1
1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0
0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1
0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0
1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1
0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1
-1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1
-1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0
0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0
1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1
0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0
-1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1
1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1
-1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1
0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0
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 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+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 0.50000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+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 0.50000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+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 0.50000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+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 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
tolwfr 0.10000000000000D+01
tphysel 0.00000000000000D+00
tsmear 0.10000000000000D-01
typat 1 1
wtk 0.37037037037037D-01 0.29629629629630D+00 0.22222222222222D+00
0.44444444444444D+00
xred 0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
-0.12500000000000D+00 -0.12500000000000D+00 -0.12500000000000D+00
znucl 0.14000000000000D+02
zion 0.40000000000000D+01
No information on the potentials yet
**** Database of total energy derivatives ****
Number of data blocks= 2
Total energy - # elements : 1
-0.78446833069335D+01 0.00000000000000D+00
1st derivatives - # elements : 12
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 0.00000000000000D+00 0.00000000000000D+00
1 5 0.33707688916221D-03 0.00000000000000D+00
2 5 0.33707688916221D-03 0.00000000000000D+00
3 5 0.33707688916221D-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