mirror of https://github.com/abinit/abinit.git
161 lines
7.8 KiB
Plaintext
161 lines
7.8 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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He BCC primitive cell DDB file
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usepaw 0
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natom 1
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nkpt 8
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nsppol 1
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nsym 1
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ntypat 1
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occopt 1
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nband 4
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acell 0.43000000000000D+01 0.43000000000000D+01 0.43000000000000D+01
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amu 0.40026020000000D+01
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dilatmx 0.10000000000000D+01
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ecut 0.80000000000000D+01
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ecutsm 0.00000000000000D+00
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intxc 0
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iscf 7
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ixc 1
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kpt 0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 10 10 10
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nspden 1
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nspinor 1
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occ 0.20000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00
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rprim -0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.50000000000000D+00
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dfpt_sciss 0.00000000000000D+00
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spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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symafm 1
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symrel 1 0 0 0 1 0 0 0 1
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.10000000000000D-01
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typat 1
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wtk 0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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znucl 0.20000000000000D+01
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zion 0.20000000000000D+01
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Description of the potentials (KB energies)
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vrsio8 (for pseudopotentials)=100401
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usepaw = 0
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dimekb = 1 lmnmax= 1
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Atom type= 1 pspso= 0 nekb= 0
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iln lpsang iproj ekb(:)
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**** Database of total energy derivatives ****
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Number of data blocks= 8
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2nd derivatives (non-stat.) - # elements : 9
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 -0.13413855270983D-06 0.00000000000000D+00
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2 1 1 1 0.44716917724230D-07 0.00000000000000D+00
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3 1 1 1 0.44707143320721D-07 0.00000000000000D+00
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1 1 2 1 0.44716907066089D-07 0.00000000000000D+00
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2 1 2 1 -0.13413851185362D-06 0.00000000000000D+00
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3 1 2 1 0.44714482783093D-07 0.00000000000000D+00
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1 1 3 1 0.44707143764811D-07 0.00000000000000D+00
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2 1 3 1 0.44714484559449D-07 0.00000000000000D+00
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3 1 3 1 -0.13413830934894D-06 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.28820388654703D+01 0.00000000000000D+00
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2 1 1 1 -0.63897776993665D+00 -0.36864915910476D-15
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3 1 1 1 -0.63897776996999D+00 0.25310618949068D-15
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1 1 2 1 -0.63897722125770D+00 0.31115030340016D-15
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2 1 2 1 0.12792063475008D+01 0.00000000000000D+00
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3 1 2 1 -0.12519786621015D-02 -0.21026105554868D-15
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1 1 3 1 -0.63897722129114D+00 -0.14029408707252D-15
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2 1 3 1 -0.12519786620953D-02 0.17332379288844D-15
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3 1 3 1 0.12792063475504D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.12792063474405D+01 0.00000000000000D+00
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2 1 1 1 -0.63897722123356D+00 -0.12306620537968D-15
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3 1 1 1 -0.12519786573346D-02 0.16892181811669D-15
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1 1 2 1 -0.63897776991260D+00 0.28007085663220D-15
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2 1 2 1 0.28820388654737D+01 0.00000000000000D+00
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3 1 2 1 -0.63897776996463D+00 -0.36374468950347D-17
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1 1 3 1 -0.12519786573346D-02 -0.18078013591403D-15
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2 1 3 1 -0.63897722128561D+00 0.81689535636023D-17
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3 1 3 1 0.12792063475397D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.28820388860220D+01 0.00000000000000D+00
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2 1 1 1 -0.16040833829345D+01 0.21510646735364D-15
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3 1 1 1 -0.63897775156004D+00 0.17020510295371D-15
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1 1 2 1 -0.16040833829345D+01 -0.74540720896540D-16
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2 1 2 1 0.28820388860247D+01 0.00000000000000D+00
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3 1 2 1 -0.63897775155464D+00 0.23348900833724D-16
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1 1 3 1 -0.63897720268221D+00 -0.13316283391100D-15
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2 1 3 1 -0.63897720267649D+00 -0.44458880933181D-16
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3 1 3 1 0.12792063684677D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.0
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1 1 1 1 0.12792063474293D+01 0.00000000000000D+00
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2 1 1 1 -0.12519786390128D-02 0.59685228236885D-16
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3 1 1 1 -0.63897722124227D+00 0.20507357744114D-15
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1 1 2 1 -0.12519786390186D-02 -0.85962496748362D-16
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2 1 2 1 0.12792063474787D+01 0.00000000000000D+00
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3 1 2 1 -0.63897722126024D+00 0.16691974820300D-15
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1 1 3 1 -0.63897776992136D+00 -0.73077602869865D-16
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2 1 3 1 -0.63897776993943D+00 -0.67560696493686D-16
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3 1 3 1 0.28820388654756D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.0
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1 1 1 1 0.28820388860239D+01 0.00000000000000D+00
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2 1 1 1 -0.63897775152619D+00 -0.20734993559838D-15
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3 1 1 1 -0.16040833829700D+01 -0.21025386987623D-16
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1 1 2 1 -0.63897720264843D+00 0.27400413050368D-15
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2 1 2 1 0.12792063684074D+01 0.00000000000000D+00
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3 1 2 1 -0.63897720265301D+00 -0.12109504578975D-15
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1 1 3 1 -0.16040833829700D+01 -0.35328540264521D-16
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2 1 3 1 -0.63897775153122D+00 0.55907616361382D-16
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3 1 3 1 0.28820388860292D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.0
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1 1 1 1 0.12792063683472D+01 0.00000000000000D+00
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2 1 1 1 -0.63897720262381D+00 -0.19031901952766D-15
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3 1 1 1 -0.63897720263353D+00 0.25054091976839D-15
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1 1 2 1 -0.63897775150171D+00 0.94964244404746D-17
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2 1 2 1 0.28820388860260D+01 0.00000000000000D+00
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3 1 2 1 -0.16040833829902D+01 -0.26673178765963D-15
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1 1 3 1 -0.63897775151158D+00 -0.13337667921987D-15
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2 1 3 1 -0.16040833829902D+01 0.35783446305191D-15
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3 1 3 1 0.28820388860288D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0
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1 1 1 1 0.11693662695914D+01 0.00000000000000D+00
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2 1 1 1 -0.38978878041596D+00 -0.31068021724016D-15
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3 1 1 1 -0.38978878045179D+00 0.97405791885702D-16
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1 1 2 1 -0.38978878041593D+00 0.50762172681756D-15
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2 1 2 1 0.11693662696418D+01 0.00000000000000D+00
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3 1 2 1 -0.38978878046915D+00 -0.23352036471815D-15
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1 1 3 1 -0.38978878045177D+00 -0.11659275804809D-15
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2 1 3 1 -0.38978878046916D+00 0.10568206640852D-15
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3 1 3 1 0.11693662696925D+01 0.00000000000000D+00
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