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abinit/tests/v6/Refs/t55.ddb.out

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**** DERIVATIVE DATABASE ****
+DDB, Version number 20230401
He BCC conventional cell DDB file
usepaw 0
natom 2
nkpt 4
nsppol 1
nsym 1
ntypat 1
occopt 1
nband 8
acell 0.43000000000000D+01 0.43000000000000D+01 0.43000000000000D+01
amu 0.40026020000000D+01
dilatmx 0.10000000000000D+01
ecut 0.80000000000000D+01
ecutsm 0.00000000000000D+00
intxc 0
iscf 7
ixc 1
kpt 0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
kptnrm 0.10000000000000D+01
ngfft 12 12 12
nspden 1
nspinor 1
occ 0.20000000000000D+01 0.20000000000000D+01 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00
rprim 0.10000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.10000000000000D+01 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.10000000000000D+01
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
symrel 1 0 0 0 1 0 0 0 1
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
tolwfr 0.10000000000000D+01
tphysel 0.00000000000000D+00
tsmear 0.10000000000000D-01
typat 1 1
wtk 0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
0.25000000000000D+00
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
znucl 0.20000000000000D+01
zion 0.20000000000000D+01
Description of the potentials (KB energies)
vrsio8 (for pseudopotentials)=100401
usepaw = 0
dimekb = 1 lmnmax= 1
Atom type= 1 pspso= 0 nekb= 0
iln lpsang iproj ekb(:)
**** Database of total energy derivatives ****
Number of data blocks= 4
2nd derivatives (non-stat.) - # elements : 36
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
1 1 1 1 0.77957737020970D+00 0.00000000000000D+00
2 1 1 1 0.68144817829310D-13 0.00000000000000D+00
3 1 1 1 -0.55184148431113D-12 0.00000000000000D+00
1 2 1 1 -0.77957697413539D+00 0.00000000000000D+00
2 2 1 1 0.20824525632582D-11 0.00000000000000D+00
3 2 1 1 0.24757289799499D-11 0.00000000000000D+00
1 1 2 1 0.13639099300131D-12 0.00000000000000D+00
2 1 2 1 0.77957736953927D+00 0.00000000000000D+00
3 1 2 1 -0.64983512803340D-12 0.00000000000000D+00
1 2 2 1 0.20566884827752D-11 0.00000000000000D+00
2 2 2 1 -0.77957697372338D+00 0.00000000000000D+00
3 2 2 1 0.23427437564344D-11 0.00000000000000D+00
1 1 3 1 -0.73905872383611D-12 0.00000000000000D+00
2 1 3 1 -0.91048852132130D-12 0.00000000000000D+00
3 1 3 1 0.77957737283059D+00 0.00000000000000D+00
1 2 3 1 0.25928757617199D-11 0.00000000000000D+00
2 2 3 1 0.24848922128757D-11 0.00000000000000D+00
3 2 3 1 -0.77957697555397D+00 0.00000000000000D+00
1 1 1 2 -0.77957697413540D+00 0.00000000000000D+00
2 1 1 2 0.20781332214547D-11 0.00000000000000D+00
3 1 1 2 0.24724651296094D-11 0.00000000000000D+00
1 2 1 2 0.77957736973953D+00 0.00000000000000D+00
2 2 1 2 -0.73005944471490D-12 0.00000000000000D+00
3 2 1 2 -0.22249449517812D-12 0.00000000000000D+00
1 1 2 2 0.20607817846646D-11 0.00000000000000D+00
2 1 2 2 -0.77957697372339D+00 0.00000000000000D+00
3 1 2 2 0.23438793835166D-11 0.00000000000000D+00
1 2 2 2 -0.66015897583950D-12 0.00000000000000D+00
2 2 2 2 0.77957736906885D+00 0.00000000000000D+00
3 2 2 2 0.16083585642901D-13 0.00000000000000D+00
1 1 3 2 0.25971267807245D-11 0.00000000000000D+00
2 1 3 2 0.24839133451124D-11 0.00000000000000D+00
3 1 3 2 -0.77957697555397D+00 0.00000000000000D+00
1 2 3 2 -0.40774751409781D-12 0.00000000000000D+00
2 2 3 2 -0.24335498278574D-12 0.00000000000000D+00
3 2 3 2 0.77957737236300D+00 0.00000000000000D+00
2nd derivatives (non-stat.) - # elements : 36
qpt 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.0
1 1 1 1 0.25559079502858D+01 0.00000000000000D+00
2 1 1 1 -0.99210296174992D-10 -0.18147713503406D-15
3 1 1 1 -0.61263397587504D-10 0.68826950551862D-16
1 2 1 1 -0.41820251984893D-10 -0.20990170942456D-16
2 2 1 1 0.12667380441790D-09 0.71235745563617D-16
3 2 1 1 0.14865232211886D-09 0.15738086025335D-15
1 1 2 1 0.70728358986077D-11 -0.17661215649843D-15
2 1 2 1 0.28832862714708D+01 0.00000000000000D+00
3 1 2 1 0.38914066896317D-08 -0.14294246984127D-15
1 2 2 1 -0.11879628537763D-10 0.25354291859068D-16
2 2 2 1 -0.36291237200063D-08 -0.86301748803357D-17
3 2 2 1 -0.16028284000209D+01 -0.41953825901491D-15
1 1 3 1 -0.11381025285527D-10 0.17564715811408D-15
2 1 3 1 0.37285478756568D-08 0.24985107393816D-16
3 1 3 1 0.28832862786318D+01 0.00000000000000D+00
1 2 3 1 -0.11280414371488D-10 0.10963013943719D-15
2 2 3 1 -0.16028284048736D+01 0.22265635440577D-15
3 2 3 1 -0.34505479125636D-08 -0.17191821147516D-15
1 1 1 2 -0.41819836809816D-10 0.18877772091727D-15
2 1 1 2 0.12671904901400D-09 0.99004166476703D-16
3 1 1 2 0.14861178092424D-09 0.23266079097546D-17
1 2 1 2 0.25559079498889D+01 0.00000000000000D+00
2 2 1 2 -0.99822487783789D-10 0.14974211414353D-15
3 2 1 2 -0.60978959978217D-10 -0.81573927909321D-16
1 1 2 2 -0.11924741026126D-10 0.76569603141584D-17
2 1 2 2 -0.36291231838939D-08 0.36629410401144D-15
3 1 2 2 -0.16028284000218D+01 0.36039522953159D-16
1 2 2 2 0.64526505290426D-11 0.93000235015275D-16
2 2 2 2 0.28832862710918D+01 0.00000000000000D+00
3 2 2 2 0.38920240990734D-08 -0.50678549374470D-15
1 1 3 2 -0.11248118618816D-10 -0.83684826932655D-17
2 1 3 2 -0.16028284048727D+01 -0.19043931081831D-16
3 1 3 2 -0.34505457353170D-08 0.26779055349726D-15
1 2 3 2 -0.11096149974307D-10 0.64963075806546D-16
2 2 3 2 0.37291603552880D-08 -0.10311781130284D-15
3 2 3 2 0.28832862782540D+01 0.00000000000000D+00
2nd derivatives (non-stat.) - # elements : 36
qpt 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.0
1 1 1 1 0.28832862775593D+01 0.00000000000000D+00
2 1 1 1 0.68407129408986D-11 -0.15114321138630D-15
3 1 1 1 0.39528527937856D-08 -0.37658707491025D-15
1 2 1 1 -0.36805433494051D-08 0.65331413007235D-16
2 2 1 1 -0.11589886844488D-10 -0.11365397383318D-16
3 2 1 1 -0.16028284055183D+01 0.16744286326452D-15
1 1 2 1 -0.87111280867532D-10 -0.34801462126607D-16
2 1 2 1 0.25559079506058D+01 0.00000000000000D+00
3 1 2 1 -0.58018136073925D-10 -0.35662100073708D-15
1 2 2 1 0.12014333204000D-09 0.17064608926043D-15
2 2 2 1 -0.42238595014677D-10 -0.45683728695857D-16
3 2 2 1 0.13782667158987D-09 0.58183763481921D-16
1 1 3 1 0.37807211488859D-08 0.27446540323267D-15
2 1 3 1 -0.10112171957385D-10 -0.51098302593545D-18
3 1 3 1 0.28832862833647D+01 0.00000000000000D+00
1 2 3 1 -0.16028284093283D+01 -0.17650224433293D-15
2 2 3 1 -0.11144290664337D-10 0.66945338766203D-16
3 2 3 1 -0.34907558762785D-08 -0.63804053182459D-16
1 1 1 2 -0.36805452607916D-08 0.36469983954274D-15
2 1 1 2 -0.11485372313030D-10 0.27611432820866D-17
3 1 1 2 -0.16028284055187D+01 -0.18776347055611D-15
1 2 1 2 0.28832862771785D+01 0.00000000000000D+00
2 2 1 2 0.62015241704881D-11 -0.71488457077094D-16
3 2 1 2 0.39531741293849D-08 -0.50744099579813D-15
1 1 2 2 0.12005732228097D-09 0.11721245470317D-15
2 1 2 2 -0.42238754746962D-10 -0.18845355738096D-15
3 1 2 2 0.13781685991051D-09 0.15905617819438D-15
1 2 2 2 -0.87739051968544D-10 0.89980153036639D-16
2 2 2 2 0.25559079502098D+01 0.00000000000000D+00
3 2 2 2 -0.57452955733424D-10 -0.24718229251078D-15
1 1 3 2 -0.16028284093278D+01 -0.94376052579302D-16
2 1 3 2 -0.11145058980897D-10 -0.41470473748218D-16
3 1 3 2 -0.34907549971748D-08 -0.35827440937229D-15
1 2 3 2 0.37810381702667D-08 0.55510066705951D-15
2 2 3 2 -0.95255912413850D-11 0.20419819540077D-15
3 2 3 2 0.28832862829879D+01 0.00000000000000D+00
2nd derivatives (non-stat.) - # elements : 36
qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
1 1 1 1 0.28832862530065D+01 0.00000000000000D+00
2 1 1 1 0.37300447974306D-08 -0.40774488226470D-15
3 1 1 1 0.45626644024701D-11 -0.15650336758876D-15
1 2 1 1 -0.34960951863186D-08 0.10844589422667D-15
2 2 1 1 -0.16028283819073D+01 0.24518564566440D-15
3 2 1 1 -0.12196607838198D-10 -0.50247511960855D-16
1 1 2 1 0.37259302013403D-08 0.11660816720083D-15
2 1 2 1 0.28832862516507D+01 0.00000000000000D+00
3 1 2 1 0.51480396058559D-11 0.29557640225037D-16
1 2 2 1 -0.16028283808600D+01 0.38970191443083D-15
2 2 2 1 -0.34921054150366D-08 -0.76599721526078D-16
3 2 2 1 -0.12425214795442D-10 -0.18458180404074D-17
1 1 3 1 -0.10678236865129D-09 -0.83557133709621D-16
2 1 3 1 -0.11524162210262D-09 0.79906758917920D-16
3 1 3 1 0.25559079492961D+01 0.00000000000000D+00
1 2 3 1 0.17217198672082D-09 -0.14092049166662D-15
2 2 3 1 0.16837263183206D-09 0.15852611576368D-15
3 2 3 1 -0.41161918724594D-10 0.37419075712591D-16
1 1 1 2 -0.34960949098830D-08 -0.11367277166295D-15
2 1 1 2 -0.16028283819057D+01 -0.93054661319542D-16
3 1 1 2 -0.12182092100874D-10 0.19561007711625D-15
1 2 1 2 0.28832862526231D+01 0.00000000000000D+00
2 2 1 2 0.37292643690202D-08 -0.22115469272794D-15
3 2 1 2 0.48377487271353D-11 0.59766980970531D-17
1 1 2 2 -0.16028283808617D+01 0.22197215037775D-15
2 1 2 2 -0.34921037879996D-08 0.15541568336629D-16
3 1 2 2 -0.12432150287536D-10 -0.33432342694886D-16
1 2 2 2 0.37251468907314D-08 0.28739944333241D-15
2 2 2 2 0.28832862512703D+01 0.00000000000000D+00
3 2 2 2 0.57146541145103D-11 0.49721670278985D-16
1 1 3 2 0.17216879714287D-09 0.63559267931371D-16
2 1 3 2 0.16838535223991D-09 -0.42376987678934D-16
3 1 3 2 -0.41162210319663D-10 -0.49948798283816D-16
1 2 3 2 -0.10651231999053D-09 0.16608673097249D-15
2 2 3 2 -0.11468444048772D-09 0.55942715672530D-16
3 2 3 2 0.25559079489007D+01 0.00000000000000D+00
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