mirror of https://gitlab.com/QEF/q-e.git
526 lines
36 KiB
Plaintext
526 lines
36 KiB
Plaintext
<PP_INFO>
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Generated using ld1 code
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Author: P. Giannozzi Generation date: 1990
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Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local
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0 The Pseudo was generated with a Non-Relativistic Calculation
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0.00000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
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2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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C Element
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NC Norm - Conserving pseudopotential
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F Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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4.00000000000 Z valence
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0.00000000000 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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0 Max angular momentum component
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269 Number of points in mesh
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2 1 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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2S 0 2.00
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2P 1 2.00
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</PP_HEADER>
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<PP_MESH>
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-2.96284431665E+01 -2.96195290552E+01 -2.96097799777E+01 -2.95991181891E+01
|
|
-2.95874587969E+01 -2.95747091224E+01 -2.95607680076E+01 -2.95455250658E+01
|
|
-2.95288598702E+01 -2.95106410780E+01 -2.94907254849E+01 -2.94689570073E+01
|
|
-2.94451655867E+01 -2.94191660146E+01 -2.93907566733E+01 -2.93597181900E+01
|
|
-2.93258120033E+01 -2.92887788384E+01 -2.92483370943E+01 -2.92041811419E+01
|
|
-2.91559795373E+01 -2.91033731569E+01 -2.90459732622E+01 -2.89833595069E+01
|
|
-2.89150779038E+01 -2.88406387727E+01 -2.87595146990E+01 -2.86711385380E+01
|
|
-2.85749015095E+01 -2.84701514398E+01 -2.83561912153E+01 -2.82322775312E+01
|
|
-2.80976200300E+01 -2.79513809446E+01 -2.77926753801E+01 -2.76205723877E+01
|
|
-2.74340970108E+01 -2.72322335051E+01 -2.70139299592E+01 -2.67781045684E+01
|
|
-2.65236538364E+01 -2.62494629971E+01 -2.59544189625E+01 -2.56374261068E+01
|
|
-2.52974251837E+01 -2.49334156482E+01 -2.45444815981E+01 -2.41298214709E+01
|
|
-2.36887815042E+01 -2.32208928061E+01 -2.27259116571E+01 -2.22038623889E+01
|
|
-2.16550818419E+01 -2.10802640029E+01 -2.04805029652E+01 -1.98573318636E+01
|
|
-1.92127549344E+01 -1.85492693831E+01 -1.78698733791E+01 -1.71780562968E+01
|
|
-1.64777674065E+01 -1.57733596623E+01 -1.50695061691E+01 -1.43710883999E+01
|
|
-1.36830573315E+01 -1.30102713364E+01 -1.23573177725E+01 -1.17283284789E+01
|
|
-1.11268023961E+01 -1.05554507350E+01 -1.00160808847E+01 -9.50953398522E+00
|
|
-9.03568737431E+00 -8.59352689059E+00 -8.18128576655E+00 -7.79663764757E+00
|
|
-7.43692277738E+00 -7.09938050338E+00 -6.78135969854E+00 -6.48048242196E+00
|
|
-6.19474483595E+00 -5.92255131515E+00 -5.66268995596E+00 -5.41426716178E+00
|
|
-5.17662327195E+00 -4.94924963820E+00 -4.73172139457E+00 -4.52365205933E+00
|
|
-4.32466891129E+00 -4.13440371905E+00 -3.95249226997E+00 -3.77857735393E+00
|
|
-3.61231199438E+00 -3.45336163328E+00 -3.30140514752E+00 -3.15613503599E+00
|
|
-3.01725715251E+00 -2.88449024086E+00 -2.75756540678E+00 -2.63622558490E+00
|
|
-2.52022502071E+00 -2.40932877345E+00 -2.30331224032E+00 -2.20196070163E+00
|
|
-2.10506888585E+00 -2.01244055396E+00 -1.92388810192E+00 -1.83923218077E+00
|
|
-1.75830133332E+00 -1.68093164696E+00 -1.60696642162E+00 -1.53625585246E+00
|
|
-1.46865672641E+00 -1.40403213212E+00 -1.34225118272E+00 -1.28318875067E+00
|
|
-1.22672521436E+00 -1.17274621582E+00 -1.12114242916E+00 -1.07180933905E+00
|
|
-1.02464702914E+00 -9.79559979624E-01 -9.36456873825E-01 -8.95250413222E-01
|
|
-8.55857140650E-01 -8.18197271270E-01 -7.82194530977E-01 -7.47776001918E-01
|
|
-7.14871974809E-01 -6.83415807750E-01 -6.53343791254E-01 -6.24595019210E-01
|
|
-5.97111265530E-01 -5.70836866221E-01 -5.45718606645E-01 -5.21705613742E-01
|
|
-4.98749252996E-01 -4.76803029930E-01 -4.55822495944E-01 -4.35765158285E-01
|
|
-4.16590393991E-01 -3.98259367611E-01 -3.80734952553E-01 -3.63981655886E-01
|
|
-3.47965546461E-01 -3.32654186181E-01 -3.18016564310E-01 -3.04023034662E-01
|
|
-2.90645255556E-01 -2.77856132418E-01 -2.65629762904E-01 -2.53941384436E-01
|
|
-2.42767324054E-01 -2.32084950467E-01 -2.21872628218E-01 -2.12109673864E-01
|
|
-2.02776314086E-01 -1.93853645642E-01 -1.85323597078E-01 -1.77168892131E-01
|
|
-1.69373014736E-01 -1.61920175578E-01 -1.54795280111E-01 -1.47983897985E-01
|
|
-1.41472233826E-01 -1.35247099287E-01 -1.29295886344E-01 -1.23606541756E-01
|
|
-1.18167542657E-01 -1.12967873214E-01 -1.07997002321E-01 -1.03244862264E-01
|
|
-9.87018283368E-02 -9.43586993423E-02 -9.02066789603E-02 -8.62373579305E-02
|
|
-8.24426970215E-02
|
|
</PP_LOCAL>
|
|
|
|
|
|
<PP_NONLOCAL>
|
|
<PP_BETA>
|
|
1 0 Beta L
|
|
219
|
|
1.09119164250E-02 1.14141682567E-02 1.19395372411E-02 1.24890883887E-02
|
|
1.30639335918E-02 1.36652383221E-02 1.42942192368E-02 1.49521508762E-02
|
|
1.56403651833E-02 1.63602567647E-02 1.71132833675E-02 1.79009697042E-02
|
|
1.87249117559E-02 1.95867777263E-02 2.04883128226E-02 2.14313440354E-02
|
|
2.24177801346E-02 2.34496197971E-02 2.45289520792E-02 2.56579635859E-02
|
|
2.68389403770E-02 2.80742741769E-02 2.93664671488E-02 3.07181361880E-02
|
|
3.21320186492E-02 3.36109780717E-02 3.51580094237E-02 3.67762457792E-02
|
|
3.84689649919E-02 4.02395939732E-02 4.20917191858E-02 4.40290918706E-02
|
|
4.60556342237E-02 4.81754522666E-02 5.03928338776E-02 5.27122740862E-02
|
|
5.51384716514E-02 5.76763304148E-02 6.03309974813E-02 6.31078487573E-02
|
|
6.60125031801E-02 6.90508417131E-02 7.22290167528E-02 7.55534662947E-02
|
|
7.90309185058E-02 8.26684106172E-02 8.64733125671E-02 9.04533266809E-02
|
|
9.46165064431E-02 9.89712799992E-02 1.03526459246E-01 1.08291272770E-01
|
|
1.13275355656E-01 1.18488796603E-01 1.23942141893E-01 1.29646437497E-01
|
|
1.35613213655E-01 1.41854545825E-01 1.48383058059E-01 1.55211954874E-01
|
|
1.62355048099E-01 1.69826778680E-01 1.77642257306E-01 1.85817275986E-01
|
|
1.94368367049E-01 2.03312794737E-01 2.12668641907E-01 2.22454795713E-01
|
|
2.32691018669E-01 2.43397975881E-01 2.54597270950E-01 2.66311495169E-01
|
|
2.78564270758E-01 2.91380292739E-01 3.04785383599E-01 3.18806536603E-01
|
|
3.33471966638E-01 3.48811177823E-01 3.64854990224E-01 3.81635639943E-01
|
|
3.99186794490E-01 4.17543654874E-01 4.36742981469E-01 4.56823200530E-01
|
|
4.77824437834E-01 4.99788612210E-01 5.22759511567E-01 5.46782855048E-01
|
|
5.71906344793E-01 5.98179810565E-01 6.25655197729E-01 6.54386777629E-01
|
|
6.84431054295E-01 7.15847078689E-01 7.48696311060E-01 7.83042741609E-01
|
|
8.18953122070E-01 8.56496781721E-01 8.95746066180E-01 9.36775970383E-01
|
|
9.79664569977E-01 1.02449277469E+00 1.07134457739E+00 1.12030703095E+00
|
|
1.17147003668E+00 1.22492668215E+00 1.28077288844E+00 1.33910733649E+00
|
|
1.40003150700E+00 1.46364938723E+00 1.53006700548E+00 1.59939240875E+00
|
|
1.67173497490E+00 1.74720489842E+00 1.82591247195E+00 1.90796715133E+00
|
|
1.99347642841E+00 2.08254443362E+00 2.17527031529E+00 2.27174606928E+00
|
|
2.37205402307E+00 2.47626388713E+00 2.58442905244E+00 2.69658211322E+00
|
|
2.81272966021E+00 2.93284598230E+00 3.05686569645E+00 3.18467472687E+00
|
|
3.31610011638E+00 3.45089805737E+00 3.58873964402E+00 3.72919488236E+00
|
|
3.87171473869E+00 4.01560936397E+00 4.16002775495E+00 4.30393047489E+00
|
|
4.44606476658E+00 4.58493808565E+00 4.71879127054E+00 4.84557496510E+00
|
|
4.96293187144E+00 5.06818462457E+00 5.15833922433E+00 5.23010336647E+00
|
|
5.27992998877E+00 5.30408959717E+00 5.29877811997E+00 5.26026736806E+00
|
|
5.18509924185E+00 5.07032501099E+00 4.91378342041E+00 4.71440417631E+00
|
|
4.47251535633E+00 4.19012251658E+00 3.87111916315E+00 3.52138354493E+00
|
|
3.14871523455E+00 2.76257689930E+00 2.37362465447E+00 1.99304073912E+00
|
|
1.63171975386E+00 1.29939594463E+00 1.00382759520E+00 7.50163583134E-01
|
|
5.40600675885E-01 3.74396433541E-01 2.48238825614E-01 1.56904914202E-01
|
|
9.40843674598E-02 5.32167425136E-02 2.82014768880E-02 1.38831641636E-02
|
|
6.27743891557E-03 2.56461220912E-03 9.21317345749E-04 2.75433412799E-04
|
|
5.83029321428E-05 1.16326157773E-06 -6.94000232033E-06 -4.55795263725E-06
|
|
-1.99740477429E-06 -6.97140527485E-07 -2.03130279228E-07 -5.00983511413E-08
|
|
-1.04600475256E-08 -1.83553171967E-09 -2.67484430064E-10 -3.18760278112E-11
|
|
-3.05102136875E-12 -2.29888676828E-13 -1.33861922524E-14 -6.11328854205E-16
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
1 Number of nonzero Dij
|
|
1 1 1.16957606628E+00
|
|
</PP_DIJ>
|
|
</PP_NONLOCAL>
|
|
|
|
|
|
<PP_PSWFC>
|
|
2S 0 2.00 Wavefunction
|
|
2.28061240000E-04 2.38558440000E-04 2.49538800000E-04 2.61024580000E-04
|
|
2.73039020000E-04 2.85606480000E-04 2.98752390000E-04 3.12503390000E-04
|
|
3.26887320000E-04 3.41933330000E-04 3.57671890000E-04 3.74134870000E-04
|
|
3.91355630000E-04 4.09369040000E-04 4.28211580000E-04 4.47921440000E-04
|
|
4.68538520000E-04 4.90104600000E-04 5.12663350000E-04 5.36260480000E-04
|
|
5.60943780000E-04 5.86763250000E-04 6.13771200000E-04 6.42022340000E-04
|
|
6.71573900000E-04 7.02485750000E-04 7.34820510000E-04 7.68643690000E-04
|
|
8.04023830000E-04 8.41032590000E-04 8.79744970000E-04 9.20239420000E-04
|
|
9.62597970000E-04 1.00690650000E-03 1.05325470000E-03 1.10173660000E-03
|
|
1.15245050000E-03 1.20549900000E-03 1.26098980000E-03 1.31903540000E-03
|
|
1.37975340000E-03 1.44326690000E-03 1.50970470000E-03 1.57920160000E-03
|
|
1.65189850000E-03 1.72794280000E-03 1.80748890000E-03 1.89069820000E-03
|
|
1.97773950000E-03 2.06878950000E-03 2.16403300000E-03 2.26366360000E-03
|
|
2.36788350000E-03 2.47690450000E-03 2.59094810000E-03 2.71024640000E-03
|
|
2.83504180000E-03 2.96558830000E-03 3.10215160000E-03 3.24500980000E-03
|
|
3.39445400000E-03 3.55078880000E-03 3.71433320000E-03 3.88542090000E-03
|
|
4.06440160000E-03 4.25164090000E-03 4.44752220000E-03 4.65244650000E-03
|
|
4.86683400000E-03 5.09112480000E-03 5.32577980000E-03 5.57128190000E-03
|
|
5.82813710000E-03 6.09687560000E-03 6.37805320000E-03 6.67225250000E-03
|
|
6.98008430000E-03 7.30218940000E-03 7.63923960000E-03 7.99194030000E-03
|
|
8.36103140000E-03 8.74729010000E-03 9.15153220000E-03 9.57461520000E-03
|
|
1.00174400000E-02 1.04809540000E-02 1.09661540000E-02 1.14740890000E-02
|
|
1.20058630000E-02 1.25626400000E-02 1.31456460000E-02 1.37561760000E-02
|
|
1.43955950000E-02 1.50653480000E-02 1.57669610000E-02 1.65020480000E-02
|
|
1.72723210000E-02 1.80795920000E-02 1.89257890000E-02 1.98129560000E-02
|
|
2.07432710000E-02 2.17190510000E-02 2.27427690000E-02 2.38170670000E-02
|
|
2.49447670000E-02 2.61288960000E-02 2.73726990000E-02 2.86796610000E-02
|
|
3.00535350000E-02 3.14983670000E-02 3.30185220000E-02 3.46187250000E-02
|
|
3.63040940000E-02 3.80801840000E-02 3.99530350000E-02 4.19292250000E-02
|
|
4.40159300000E-02 4.62209910000E-02 4.85529910000E-02 5.10213370000E-02
|
|
5.36363540000E-02 5.64093920000E-02 5.93529420000E-02 6.24807640000E-02
|
|
6.58080320000E-02 6.93514920000E-02 7.31296380000E-02 7.71628970000E-02
|
|
8.14738390000E-02 8.60874020000E-02 9.10311230000E-02 9.63353900000E-02
|
|
1.02033710000E-01 1.08162940000E-01 1.14763610000E-01 1.21880100000E-01
|
|
1.29560890000E-01 1.37858740000E-01 1.46830770000E-01 1.56538460000E-01
|
|
1.67047540000E-01 1.78427610000E-01 1.90751620000E-01 2.04094960000E-01
|
|
2.18534240000E-01 2.34145590000E-01 2.51002410000E-01 2.69172570000E-01
|
|
2.88714910000E-01 3.09675080000E-01 3.32080720000E-01 3.55936040000E-01
|
|
3.81216000000E-01 4.07860320000E-01 4.35767680000E-01 4.64790660000E-01
|
|
4.94731850000E-01 5.25341850000E-01 5.56319700000E-01 5.87316160000E-01
|
|
6.17940180000E-01 6.47768460000E-01 6.76357740000E-01 7.03259030000E-01
|
|
7.28032750000E-01 7.50263620000E-01 7.69573940000E-01 7.85634540000E-01
|
|
7.98172620000E-01 8.06976450000E-01 8.11897290000E-01 8.12848980000E-01
|
|
8.09806150000E-01 8.02801390000E-01 7.91922100000E-01 7.77307050000E-01
|
|
7.59142580000E-01 7.37658640000E-01 7.13124220000E-01 6.85842340000E-01
|
|
6.56144670000E-01 6.24385610000E-01 5.90936210000E-01 5.56177930000E-01
|
|
5.20496240000E-01 4.84274450000E-01 4.47887530000E-01 4.11696340000E-01
|
|
3.76042110000E-01 3.41241450000E-01 3.07581890000E-01 2.75318040000E-01
|
|
2.44668500000E-01 2.15813570000E-01 1.88893830000E-01 1.64009610000E-01
|
|
1.41221420000E-01 1.20551280000E-01 1.01984980000E-01 8.54750970000E-02
|
|
7.09447920000E-02 5.82921310000E-02 4.73948360000E-02 3.81152710000E-02
|
|
3.03054550000E-02 2.38119420000E-02 1.84803600000E-02 1.41594970000E-02
|
|
1.07047720000E-02 7.98103950000E-03 5.86466740000E-03 4.24489950000E-03
|
|
3.02452910000E-03 2.11996200000E-03 1.46075900000E-03 9.88770080000E-04
|
|
6.56975680000E-04 4.28149640000E-04 2.73446490000E-04 1.71001470000E-04
|
|
1.04611490000E-04 6.25449480000E-05 3.65088500000E-05 2.07842100000E-05
|
|
1.15267480000E-05 6.21992080000E-06 3.26108620000E-06 1.65956250000E-06
|
|
8.18667970000E-07 3.90913520000E-07 1.80412660000E-07 8.03596320000E-08
|
|
3.45152480000E-08 1.43387890000E-08 5.93228830000E-09 2.35424230000E-09
|
|
8.94471490000E-10 3.24711200000E-10 1.12391220000E-10 3.70099790000E-11
|
|
1.15680410000E-11 3.42383290000E-12 9.57164160000E-13 2.52081250000E-13
|
|
6.23708290000E-14 1.44564310000E-14 3.12948980000E-15 6.30743890000E-16
|
|
1.17969830000E-16 2.04048250000E-17 3.25218780000E-18 4.75843400000E-19
|
|
6.36631050000E-20 7.75635790000E-21 8.56845860000E-22 8.54407110000E-23
|
|
7.65414440000E-24 6.12994000000E-25 4.36619470000E-26 2.75101980000E-27
|
|
1.52467280000E-28 7.38903300000E-30 3.11203400000E-31 1.13172540000E-32
|
|
3.52974210000E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00
|
|
2P 1 2.00 Wavefunction
|
|
8.98957130000E-07 9.83615700000E-07 1.07624690000E-06 1.17760160000E-06
|
|
1.28850130000E-06 1.40984480000E-06 1.54261580000E-06 1.68789030000E-06
|
|
1.84684590000E-06 2.02077100000E-06 2.21107530000E-06 2.41930140000E-06
|
|
2.64713680000E-06 2.89642840000E-06 3.16919680000E-06 3.46765280000E-06
|
|
3.79421550000E-06 4.15153180000E-06 4.54249780000E-06 4.97028250000E-06
|
|
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</PP_PSWFC>
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<PP_RHOATOM>
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2.50772373570E-51
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</PP_RHOATOM>
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