mirror of https://github.com/abinit/abinit.git
954 lines
66 KiB
Plaintext
954 lines
66 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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Al: Phonon calculation with 4x4x4 q-mesh
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usepaw 0
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natom 1
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nkpt 512
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nsppol 1
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nsym 48
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ntypat 1
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occopt 7
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nband 5
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acell 0.75000000000000D+01 0.75000000000000D+01 0.75000000000000D+01
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amu 0.26981539000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.60000000000000D+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 11
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02
|
|
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
znucl 0.13000000000000D+02
|
|
zion 0.30000000000000D+01
|
|
|
|
Description of the potentials (KB energies)
|
|
vrsio8 (for pseudopotentials)=100401
|
|
usepaw = 0
|
|
dimekb = 6 lmnmax= 6
|
|
Atom type= 1 pspso= 0 nekb= 6
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 5.1906631E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
2 0 2 0.0000000E+00 7.4180790E-01 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
3 1 1 0.0000000E+00 0.0000000E+00 7.6594392E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 8.1993268E-01
|
|
0.0000000E+00 0.0000000E+00
|
|
5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
-2.1179474E+01 0.0000000E+00
|
|
6 2 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
-2.1179474E+01 0.0000000E+00
|
|
|
|
**** Database of total energy derivatives ****
|
|
Number of data blocks= 8
|
|
|
|
2nd derivatives (non-stat.) - # elements : 21
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 -0.33801862646399D-01 0.00000000000000D+00
|
|
2 1 1 1 -0.16900931323214D-01 0.00000000000000D+00
|
|
3 1 1 1 -0.16900931323200D-01 0.00000000000000D+00
|
|
2 3 1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 3 1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 1 -0.16900931323210D-01 0.00000000000000D+00
|
|
2 1 2 1 -0.33801862646378D-01 0.00000000000000D+00
|
|
3 1 2 1 -0.16900931323207D-01 0.00000000000000D+00
|
|
1 3 2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 3 2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 1 -0.16900931323200D-01 0.00000000000000D+00
|
|
2 1 3 1 -0.16900931323210D-01 0.00000000000000D+00
|
|
3 1 3 1 -0.33801862646442D-01 0.00000000000000D+00
|
|
1 3 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 3 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 1 1 3 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 1 3 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 3 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 2 3 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 3 0.00000000000000D+00 0.00000000000000D+00
|
|
2 1 3 3 0.00000000000000D+00 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 9
|
|
qpt 2.50000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.88487004629875D+00 0.31950141404831D-07
|
|
2 1 1 1 0.29953861760085D-01 -0.55864843516253D-16
|
|
3 1 1 1 0.29953861760102D-01 -0.54150464412614D-16
|
|
1 1 2 1 0.29953861760088D-01 -0.55864843516253D-16
|
|
2 1 2 1 0.59907723520197D-01 0.80664253347510D-17
|
|
3 1 2 1 0.29953861760106D-01 0.19830646572286D-16
|
|
1 1 3 1 0.29953861760099D-01 -0.54150464412612D-16
|
|
2 1 3 1 0.29953861760099D-01 0.19830646572286D-16
|
|
3 1 3 1 0.59907723520126D-01 -0.12200809781774D-16
|
|
|
|
2nd derivatives (non-stat.) - # elements : 9
|
|
qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.19396794263813D+01 -0.20151268541140D-08
|
|
2 1 1 1 0.10934130346536D+00 0.00000000000000D+00
|
|
3 1 1 1 0.10934130346537D+00 0.00000000000000D+00
|
|
1 1 2 1 0.10934130346536D+00 0.00000000000000D+00
|
|
2 1 2 1 0.21868260693077D+00 0.00000000000000D+00
|
|
3 1 2 1 0.10934130346537D+00 0.00000000000000D+00
|
|
1 1 3 1 0.10934130346537D+00 0.00000000000000D+00
|
|
2 1 3 1 0.10934130346537D+00 0.00000000000000D+00
|
|
3 1 3 1 0.21868260693068D+00 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 9
|
|
qpt 2.50000000E-01 2.50000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.62816358589078D+00 0.42054745911120D-16
|
|
2 1 1 1 0.54730779654387D+00 0.49104640304307D-16
|
|
3 1 1 1 0.80855789346909D-01 0.16788691776855D-16
|
|
1 1 2 1 0.54730779654388D+00 0.49104640304307D-16
|
|
2 1 2 1 0.62816358589080D+00 0.12049658368514D-16
|
|
3 1 2 1 0.80855789346899D-01 0.12811896729321D-15
|
|
1 1 3 1 0.80855789346906D-01 0.16788691776855D-16
|
|
2 1 3 1 0.80855789346892D-01 0.12811896729321D-15
|
|
3 1 3 1 0.16171157869375D+00 -0.12472382076673D-16
|
|
|
|
2nd derivatives (non-stat.) - # elements : 9
|
|
qpt 5.00000000E-01 2.50000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.15722501304557D+01 -0.52554397270138D-07
|
|
2 1 1 1 0.44106161362644D+00 0.93103654170875D-06
|
|
3 1 1 1 0.12160090619263D+00 0.99218112569359D-17
|
|
1 1 2 1 0.44107057044976D+00 -0.99132430630374D-06
|
|
2 1 2 1 0.93647732428099D+00 -0.12314942790114D-07
|
|
3 1 2 1 0.12160090619263D+00 -0.93222285729588D-16
|
|
1 1 3 1 0.12160090619263D+00 0.99218112569359D-17
|
|
2 1 3 1 0.12160090619262D+00 -0.93222285729588D-16
|
|
3 1 3 1 0.24320181238519D+00 0.35013608974185D-17
|
|
|
|
2nd derivatives (non-stat.) - # elements : 9
|
|
qpt -2.50000000E-01 2.50000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.14415420103434D+01 -0.74128636208689D-06
|
|
2 1 1 1 0.81015523280730D-01 0.74128636203588D-06
|
|
3 1 1 1 0.18542477869912D+00 0.27053093298699D-16
|
|
1 1 2 1 0.81015523280730D-01 0.74128636203588D-06
|
|
2 1 2 1 0.14415420103435D+01 -0.74128636202806D-06
|
|
3 1 2 1 0.18542477869912D+00 -0.64672074959984D-16
|
|
1 1 3 1 0.18542477869912D+00 0.27053093298699D-16
|
|
2 1 3 1 0.18542477869912D+00 -0.64672074959984D-16
|
|
3 1 3 1 0.37084955739820D+00 0.77759837505390D-17
|
|
|
|
2nd derivatives (non-stat.) - # elements : 9
|
|
qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.13620455164832D+01 0.00000000000000D+00
|
|
2 1 1 1 0.11144955629271D+01 0.00000000000000D+00
|
|
3 1 1 1 0.24754995355610D+00 0.00000000000000D+00
|
|
1 1 2 1 0.11144955629271D+01 0.00000000000000D+00
|
|
2 1 2 1 0.13620455164832D+01 0.00000000000000D+00
|
|
3 1 2 1 0.24754995355609D+00 0.00000000000000D+00
|
|
1 1 3 1 0.24754995355609D+00 0.00000000000000D+00
|
|
2 1 3 1 0.24754995355609D+00 0.00000000000000D+00
|
|
3 1 3 1 0.49509990711212D+00 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 9
|
|
qpt -2.50000000E-01 5.00000000E-01 2.50000000E-01 1.0
|
|
1 1 1 1 0.14483040755114D+01 0.29603627475999D-08
|
|
2 1 1 1 0.82204792517010D+00 0.98678767210056D-09
|
|
3 1 1 1 0.62625615034135D+00 0.19735752086504D-08
|
|
1 1 2 1 0.82204792517010D+00 0.98678767210056D-09
|
|
2 1 2 1 0.16440958503402D+01 0.19735751941159D-08
|
|
3 1 2 1 0.82204792517011D+00 0.98678768757361D-09
|
|
1 1 3 1 0.62625615034135D+00 0.19735752086504D-08
|
|
2 1 3 1 0.82204792517011D+00 0.98678768757361D-09
|
|
3 1 3 1 0.14483040755114D+01 0.29603628238083D-08
|