mirror of https://github.com/abinit/abinit.git
147 lines
7.4 KiB
Plaintext
147 lines
7.4 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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C diamond DDB file
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usepaw 0
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natom 2
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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 8
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acell 0.67034680500000D+01 0.67034680500000D+01 0.67034680500000D+01
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amu 0.12011000000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.20000000000000D+02
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ecutsm 0.50000000000000D+00
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intxc 0
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iscf 7
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ixc 1
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 20 20 20
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nspden 1
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nspinor 1
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occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
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0.20000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00
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rprim 0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+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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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 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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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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znucl 0.60000000000000D+01
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zion 0.40000000000000D+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= 1
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iln lpsang iproj ekb(:)
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1 0 1 4.9214663E+00
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**** Database of total energy derivatives ****
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Number of data blocks= 2
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2nd derivatives (non-stat.) - # elements : 36
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.13616105201870D+02 0.00000000000000D+00
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2 1 1 1 0.68080526355611D+01 0.00000000000000D+00
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3 1 1 1 0.68080526848666D+01 0.00000000000000D+00
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1 2 1 1 -0.13616102125067D+02 0.21180275447042D-16
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2 2 1 1 -0.68080511031151D+01 -0.33188834487859D-16
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3 2 1 1 -0.68080510297488D+01 0.30727404332027D-16
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1 1 2 1 0.68080526792738D+01 0.00000000000000D+00
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2 1 2 1 0.13616105093252D+02 0.00000000000000D+00
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3 1 2 1 0.68080526300766D+01 0.00000000000000D+00
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1 2 2 1 -0.68080510445682D+01 -0.33188834487859D-16
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2 2 2 1 -0.13616102149669D+02 -0.30658272684770D-16
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3 2 2 1 -0.68080510653690D+01 0.48099595177262D-17
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1 1 3 1 0.68080526654564D+01 0.00000000000000D+00
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2 1 3 1 0.68080526252524D+01 0.00000000000000D+00
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3 1 3 1 0.13616105004504D+02 0.00000000000000D+00
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1 2 3 1 -0.68080510696335D+01 0.30727404332027D-16
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2 2 3 1 -0.68080510934928D+01 0.48099595177262D-17
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3 2 3 1 -0.13616102090668D+02 -0.17207090294342D-16
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1 1 1 2 -0.13616102125598D+02 -0.21180275447042D-16
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2 1 1 2 -0.68080511112404D+01 0.33188834487859D-16
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3 1 1 2 -0.68080510469875D+01 -0.30727404332027D-16
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1 2 1 2 0.13616104911605D+02 0.00000000000000D+00
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2 2 1 2 0.68080524933900D+01 0.00000000000000D+00
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3 2 1 2 0.68080525457153D+01 0.00000000000000D+00
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1 1 2 2 -0.68080510869737D+01 0.33188834487859D-16
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2 1 2 2 -0.13616102151823D+02 0.30658272684770D-16
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3 1 2 2 -0.68080510895286D+01 -0.48099595177262D-17
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1 2 2 2 0.68080525333802D+01 0.00000000000000D+00
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2 2 2 2 0.13616105038733D+02 0.00000000000000D+00
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3 2 2 2 0.68080525403668D+01 0.00000000000000D+00
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1 1 3 2 -0.68080510860528D+01 -0.30727404332027D-16
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2 1 3 2 -0.68080510855644D+01 -0.48099595177262D-17
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3 1 3 2 -0.13616102091883D+02 0.17207090294342D-16
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1 2 3 2 0.68080525405329D+01 0.00000000000000D+00
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2 2 3 2 0.68080525425573D+01 0.00000000000000D+00
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3 2 3 2 0.13616104903986D+02 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.11760441692220D+02 0.00000000000000D+00
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2 1 1 1 0.75020738854446D+01 0.44486275137858D-14
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3 1 1 1 0.42583679335963D+01 -0.33913312460514D-14
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1 2 1 1 -0.56315967298669D-07 0.11281080450883D-13
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2 2 1 1 -0.22183690057814D+01 0.11234818695927D-13
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3 2 1 1 -0.22183689943403D+01 0.11510212489220D-13
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1 1 2 1 0.75020738834105D+01 -0.73455342545962D-15
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2 1 2 1 0.11760441592519D+02 0.00000000000000D+00
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3 1 2 1 0.42583679133859D+01 -0.22195823243198D-14
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1 2 2 1 -0.22183689716614D+01 0.42313431526461D-14
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2 2 2 1 -0.50277324281518D-07 -0.49207801350787D-14
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3 2 2 1 -0.22183689945096D+01 0.61925353470805D-14
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1 1 3 1 0.42583679365432D+01 0.25847332462504D-14
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2 1 3 1 0.42583679193351D+01 0.23088852308425D-14
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3 1 3 1 0.85167355378240D+01 0.00000000000000D+00
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1 2 3 1 -0.22183690015367D+01 0.13222942673709D-13
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2 2 3 1 -0.22183690027223D+01 0.97181952855044D-14
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3 2 3 1 -0.44367378665908D+01 0.42241803722543D-14
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1 1 1 2 -0.58146449771216D-07 0.67561467523582D-14
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2 1 1 2 -0.22183689729090D+01 -0.26339335759056D-14
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3 1 1 2 -0.22183689919748D+01 -0.39052721824650D-14
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1 2 1 2 0.11760441411841D+02 0.00000000000000D+00
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2 2 1 2 0.75020737618159D+01 0.15647384723582D-15
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3 2 1 2 0.42583678248165D+01 0.59067726531142D-14
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1 1 2 2 -0.22183690079750D+01 -0.38524407368766D-14
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2 1 2 2 -0.47639514693647D-07 -0.14568130972394D-14
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3 1 2 2 -0.22183689878562D+01 0.69235258453153D-15
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1 2 2 2 0.75020737554139D+01 0.10424410126204D-14
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2 2 2 2 0.11760441556700D+02 0.00000000000000D+00
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3 2 2 2 0.42583678508335D+01 0.39191932884414D-15
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1 1 3 2 -0.22183690033812D+01 -0.66972345510057D-14
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2 1 3 2 -0.22183690099590D+01 -0.82482597516574D-14
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3 1 3 2 -0.44367378664605D+01 -0.33387719203741D-14
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1 2 3 2 0.42583678300390D+01 0.57532080258308D-16
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2 2 3 2 0.42583678583108D+01 -0.22286997564729D-15
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3 2 3 2 0.85167354600990D+01 0.00000000000000D+00
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