mirror of https://github.com/abinit/abinit.git
324 lines
18 KiB
Plaintext
324 lines
18 KiB
Plaintext
|
|
**** DERIVATIVE DATABASE ****
|
|
+DDB, Version number 20230401
|
|
|
|
alas_DDB
|
|
|
|
usepaw 0
|
|
natom 2
|
|
nkpt 16
|
|
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 7
|
|
ixc 1
|
|
kpt -0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
|
|
0.50000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
|
|
-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
|
|
-0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
-0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
|
|
-0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
|
|
0.00000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
|
|
0.50000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
|
|
-0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
|
|
0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
|
|
-0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
|
|
0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+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 0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
|
|
0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
|
|
0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
|
|
0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
|
|
0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
|
|
0.62500000000000D-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 = 2 lmnmax= 2
|
|
Atom type= 1 pspso= 0 nekb= 2
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 2.5406576E+00 0.0000000E+00
|
|
2 1 1 0.0000000E+00 1.3538152E+00
|
|
Atom type= 2 pspso= 0 nekb= 1
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 8.3875106E-01
|
|
|
|
**** Database of total energy derivatives ****
|
|
Number of data blocks= 3
|
|
|
|
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 0.00000000000000D+00 0.00000000000000D+00
|
|
1 4 0.15367591935243D-01 0.00000000000000D+00
|
|
2 4 0.15367591935591D-01 0.00000000000000D+00
|
|
3 4 0.15367591935710D-01 0.00000000000000D+00
|
|
1 5 0.25033120603860D-03 0.00000000000000D+00
|
|
2 5 0.25033120603860D-03 0.00000000000000D+00
|
|
3 5 0.25033120603860D-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
|
|
|
|
2nd derivatives (non-stat.) - # elements : 171
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.53499087795261D+01 0.00000000000000D+00
|
|
2 1 1 1 0.26749543897631D+01 0.00000000000000D+00
|
|
3 1 1 1 0.26749543897631D+01 0.00000000000000D+00
|
|
1 2 1 1 -0.53498687095206D+01 -0.16647943671676D-16
|
|
2 2 1 1 -0.26749343547603D+01 -0.16163162084600D-17
|
|
3 2 1 1 -0.26749343547603D+01 -0.74852317537542D-17
|
|
1 4 1 1 -0.47224428989673D+01 0.00000000000000D+00
|
|
2 4 1 1 -0.60454652405084D-17 0.00000000000000D+00
|
|
3 4 1 1 0.41587623713223D-17 0.00000000000000D+00
|
|
1 1 2 1 0.26749543897631D+01 0.00000000000000D+00
|
|
2 1 2 1 0.53499087795261D+01 0.00000000000000D+00
|
|
3 1 2 1 0.26749543897631D+01 0.00000000000000D+00
|
|
1 2 2 1 -0.26749343547603D+01 -0.16163162084600D-17
|
|
2 2 2 1 -0.53498687095206D+01 -0.76657791205894D-17
|
|
3 2 2 1 -0.26749343547603D+01 -0.29954234789542D-17
|
|
1 4 2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 2 1 -0.47224428989673D+01 0.00000000000000D+00
|
|
3 4 2 1 0.38853231890858D-16 0.00000000000000D+00
|
|
1 1 3 1 0.26749543897631D+01 0.00000000000000D+00
|
|
2 1 3 1 0.26749543897631D+01 0.00000000000000D+00
|
|
3 1 3 1 0.53499087795261D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.26749343547603D+01 -0.74852317537542D-17
|
|
2 2 3 1 -0.26749343547603D+01 -0.29954234789542D-17
|
|
3 2 3 1 -0.53498687095206D+01 0.12076094425740D-17
|
|
1 4 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 3 1 0.23538697671352D-17 0.00000000000000D+00
|
|
3 4 3 1 -0.47224428989673D+01 0.00000000000000D+00
|
|
1 1 1 2 -0.53498687488580D+01 0.16647943671676D-16
|
|
2 1 1 2 -0.26749343744290D+01 0.16163162084600D-17
|
|
3 1 1 2 -0.26749343744290D+01 0.74852317537542D-17
|
|
1 2 1 2 0.53499269812224D+01 0.00000000000000D+00
|
|
2 2 1 2 0.26749634906112D+01 0.00000000000000D+00
|
|
3 2 1 2 0.26749634906112D+01 0.00000000000000D+00
|
|
1 4 1 2 -0.45543064123807D+02 0.00000000000000D+00
|
|
2 4 1 2 0.38714580496968D-15 0.00000000000000D+00
|
|
3 4 1 2 -0.37161270605769D-15 0.00000000000000D+00
|
|
1 1 2 2 -0.26749343744290D+01 0.16163162084600D-17
|
|
2 1 2 2 -0.53498687488580D+01 0.76657791205894D-17
|
|
3 1 2 2 -0.26749343744290D+01 0.29954234789542D-17
|
|
1 2 2 2 0.26749634906112D+01 0.00000000000000D+00
|
|
2 2 2 2 0.53499269812223D+01 0.00000000000000D+00
|
|
3 2 2 2 0.26749634906112D+01 0.00000000000000D+00
|
|
1 4 2 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 2 2 -0.45543064123807D+02 0.00000000000000D+00
|
|
3 4 2 2 -0.38545798670140D-16 0.00000000000000D+00
|
|
1 1 3 2 -0.26749343744290D+01 0.74852317537542D-17
|
|
2 1 3 2 -0.26749343744290D+01 0.29954234789542D-17
|
|
3 1 3 2 -0.53498687488580D+01 -0.12076094425740D-17
|
|
1 2 3 2 0.26749634906112D+01 0.00000000000000D+00
|
|
2 2 3 2 0.26749634906112D+01 0.00000000000000D+00
|
|
3 2 3 2 0.53499269812224D+01 0.00000000000000D+00
|
|
1 4 3 2 0.29605947323338D-15 0.00000000000000D+00
|
|
2 4 3 2 -0.31005420762940D-15 0.00000000000000D+00
|
|
3 4 3 2 -0.45543064123807D+02 0.00000000000000D+00
|
|
1 1 1 4 -0.47224429471703D+01 0.00000000000000D+00
|
|
2 1 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
1 2 1 4 -0.45543064230088D+02 0.00000000000000D+00
|
|
2 2 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
3 2 1 4 0.29605947323338D-15 0.00000000000000D+00
|
|
1 4 1 4 -0.14372490181360D+03 0.00000000000000D+00
|
|
2 4 1 4 0.47908300604535D+02 0.00000000000000D+00
|
|
3 4 1 4 0.47908300604535D+02 0.00000000000000D+00
|
|
1 1 2 4 -0.79321681096944D-17 0.00000000000000D+00
|
|
2 1 2 4 -0.47224429471703D+01 0.00000000000000D+00
|
|
3 1 2 4 0.23538697671352D-17 0.00000000000000D+00
|
|
1 2 2 4 0.40267890388167D-15 0.00000000000000D+00
|
|
2 2 2 4 -0.45543064230088D+02 0.00000000000000D+00
|
|
3 2 2 4 -0.60611368086277D-15 0.00000000000000D+00
|
|
1 4 2 4 0.47908300604535D+02 0.00000000000000D+00
|
|
2 4 2 4 -0.14372490181360D+03 0.00000000000000D+00
|
|
3 4 2 4 0.47908300604535D+02 0.00000000000000D+00
|
|
1 1 3 4 0.60863703730078D-17 0.00000000000000D+00
|
|
2 1 3 4 0.38894137023358D-16 0.00000000000000D+00
|
|
3 1 3 4 -0.47224429471703D+01 0.00000000000000D+00
|
|
1 2 3 4 -0.36413310521153D-15 0.00000000000000D+00
|
|
2 2 3 4 -0.31159257214537D-15 0.00000000000000D+00
|
|
3 2 3 4 -0.45543064230088D+02 0.00000000000000D+00
|
|
1 4 3 4 0.47908300604535D+02 0.00000000000000D+00
|
|
2 4 3 4 0.47908300604535D+02 0.00000000000000D+00
|
|
3 4 3 4 -0.14372490181360D+03 0.00000000000000D+00
|
|
1 1 1 5 0.21694230471697D-10 0.00000000000000D+00
|
|
2 1 1 5 -0.21992251386234D-11 0.00000000000000D+00
|
|
3 1 1 5 -0.23859450572585D-10 0.00000000000000D+00
|
|
1 2 1 5 -0.19788088257860D-11 0.00000000000000D+00
|
|
2 2 1 5 -0.28153320534166D-12 0.00000000000000D+00
|
|
3 2 1 5 0.17983812486736D-11 0.00000000000000D+00
|
|
1 4 1 5 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 1 5 -0.34694469519536D-17 0.00000000000000D+00
|
|
3 4 1 5 0.00000000000000D+00 0.00000000000000D+00
|
|
1 5 1 5 0.14347619693281D+01 0.00000000000000D+00
|
|
2 5 1 5 0.64853341798745D+00 0.00000000000000D+00
|
|
3 5 1 5 0.64853341798497D+00 0.00000000000000D+00
|
|
1 6 1 5 -0.47599785010172D-12 0.00000000000000D+00
|
|
2 6 1 5 0.51709276769668D-14 0.00000000000000D+00
|
|
3 6 1 5 0.92874075952475D-11 0.00000000000000D+00
|
|
1 1 2 5 0.21691084468882D-10 0.00000000000000D+00
|
|
2 1 2 5 0.16468059052608D-13 0.00000000000000D+00
|
|
3 1 2 5 -0.21626575359346D-10 0.00000000000000D+00
|
|
1 2 2 5 -0.18791491050567D-11 0.00000000000000D+00
|
|
2 2 2 5 0.44009074216454D-13 0.00000000000000D+00
|
|
3 2 2 5 0.21492214901196D-11 0.00000000000000D+00
|
|
1 4 2 5 -0.69388939039072D-17 0.00000000000000D+00
|
|
2 4 2 5 0.00000000000000D+00 0.00000000000000D+00
|
|
3 4 2 5 -0.26020852139652D-17 0.00000000000000D+00
|
|
1 5 2 5 0.64853341806698D+00 0.00000000000000D+00
|
|
2 5 2 5 0.14347619689575D+01 0.00000000000000D+00
|
|
3 5 2 5 0.64853341806204D+00 0.00000000000000D+00
|
|
1 6 2 5 -0.92667019842760D-11 0.00000000000000D+00
|
|
2 6 2 5 0.11814033923367D-14 0.00000000000000D+00
|
|
3 6 2 5 0.92830082881671D-11 0.00000000000000D+00
|
|
1 1 3 5 0.23910923287914D-10 0.00000000000000D+00
|
|
2 1 3 5 0.22534772459187D-11 0.00000000000000D+00
|
|
3 1 3 5 -0.21635791940437D-10 0.00000000000000D+00
|
|
1 2 3 5 -0.16593953762655D-11 0.00000000000000D+00
|
|
2 2 3 5 0.26234738909793D-12 0.00000000000000D+00
|
|
3 2 3 5 0.21162558865533D-11 0.00000000000000D+00
|
|
1 4 3 5 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 3 5 0.00000000000000D+00 0.00000000000000D+00
|
|
3 4 3 5 0.00000000000000D+00 0.00000000000000D+00
|
|
1 5 3 5 0.64853341836802D+00 0.00000000000000D+00
|
|
2 5 3 5 0.64853341836555D+00 0.00000000000000D+00
|
|
3 5 3 5 0.14347619690086D+01 0.00000000000000D+00
|
|
1 6 3 5 -0.92643475257989D-11 0.00000000000000D+00
|
|
2 6 3 5 0.72564050765223D-15 0.00000000000000D+00
|
|
3 6 3 5 0.48483928366464D-12 0.00000000000000D+00
|
|
1 1 1 6 -0.13419050301569D-11 0.00000000000000D+00
|
|
2 1 1 6 -0.82792989094981D+00 0.00000000000000D+00
|
|
3 1 1 6 -0.82792989095114D+00 0.00000000000000D+00
|
|
1 2 1 6 0.84240707169010D-13 0.00000000000000D+00
|
|
2 2 1 6 0.82792238467458D+00 0.00000000000000D+00
|
|
3 2 1 6 0.82792238467450D+00 0.00000000000000D+00
|
|
1 4 1 6 0.20553600738637D+01 0.00000000000000D+00
|
|
2 4 1 6 -0.20553600738637D+01 0.00000000000000D+00
|
|
3 4 1 6 -0.20553600738637D+01 0.00000000000000D+00
|
|
1 5 1 6 -0.39833349850754D-09 0.00000000000000D+00
|
|
2 5 1 6 -0.50074751006607D-09 0.00000000000000D+00
|
|
3 5 1 6 -0.50074459780149D-09 0.00000000000000D+00
|
|
1 6 1 6 0.91081734849898D+00 0.00000000000000D+00
|
|
2 6 1 6 0.40645185221249D-11 0.00000000000000D+00
|
|
3 6 1 6 -0.14681971640153D-14 0.00000000000000D+00
|
|
1 1 2 6 -0.82792989107875D+00 0.00000000000000D+00
|
|
2 1 2 6 0.69233414612522D-14 0.00000000000000D+00
|
|
3 1 2 6 -0.82792989108143D+00 0.00000000000000D+00
|
|
1 2 2 6 0.82792238601982D+00 0.00000000000000D+00
|
|
2 2 2 6 -0.52867821822529D-14 0.00000000000000D+00
|
|
3 2 2 6 0.82792238601977D+00 0.00000000000000D+00
|
|
1 4 2 6 -0.20553600731134D+01 0.00000000000000D+00
|
|
2 4 2 6 0.20553600731134D+01 0.00000000000000D+00
|
|
3 4 2 6 -0.20553600731134D+01 0.00000000000000D+00
|
|
1 5 2 6 -0.12799192079593D-08 0.00000000000000D+00
|
|
2 5 2 6 -0.11256194899806D-08 0.00000000000000D+00
|
|
3 5 2 6 -0.12799229513822D-08 0.00000000000000D+00
|
|
1 6 2 6 0.40641108012987D-11 0.00000000000000D+00
|
|
2 6 2 6 0.91081734857820D+00 0.00000000000000D+00
|
|
3 6 2 6 -0.40660606440977D-11 0.00000000000000D+00
|
|
1 1 3 6 -0.82792989084823D+00 0.00000000000000D+00
|
|
2 1 3 6 -0.82792989084956D+00 0.00000000000000D+00
|
|
3 1 3 6 0.13361695066351D-11 0.00000000000000D+00
|
|
1 2 3 6 0.82792238687129D+00 0.00000000000000D+00
|
|
2 2 3 6 0.82792238687129D+00 0.00000000000000D+00
|
|
3 2 3 6 0.79452345068760D-13 0.00000000000000D+00
|
|
1 4 3 6 -0.20553600729426D+01 0.00000000000000D+00
|
|
2 4 3 6 -0.20553600729426D+01 0.00000000000000D+00
|
|
3 4 3 6 0.20553600729426D+01 0.00000000000000D+00
|
|
1 5 3 6 -0.11219864710610D-08 0.00000000000000D+00
|
|
2 5 3 6 -0.11219904353438D-08 0.00000000000000D+00
|
|
3 5 3 6 -0.95698618565555D-09 0.00000000000000D+00
|
|
1 6 3 6 -0.15839606019819D-14 0.00000000000000D+00
|
|
2 6 3 6 -0.40653042057762D-11 0.00000000000000D+00
|
|
3 6 3 6 0.91081734851421D+00 0.00000000000000D+00
|