/usr/share/espresso/pseudo/Fe.pz-nd-rrkjus.UPF is in quantum-espresso-data 4.3.2-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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Generated using Andrea Dal Corso code (rrkj3)
Author: Andrea Dal Corso Generation date: unknown
Info: Fe LDA 3d7 4s1 RRKJ3 US
1 The Pseudo was generated with a Scalar-Relativistic Calculation
1.70000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
4S 1 0 1.00 2.00000000000 2.20000000000 0.00000000000
4S 1 0 0.00 2.00000000000 2.20000000000 0.00000000000
4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000
4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000
3D 3 2 7.00 1.60000000000 2.20000000000 0.00000000000
3D 3 2 0.00 1.60000000000 2.20000000000 0.00000000000
</PP_INFO>
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0 Version Number
Fe Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
8.00000000000 Z valence
-41.49093103800 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
2 Max angular momentum component
957 Number of points in mesh
2 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
4S 0 1.00
3D 2 7.00
</PP_HEADER>
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<PP_BETA>
3 1 Beta L
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<PP_BETA>
4 1 Beta L
751
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<PP_BETA>
5 2 Beta L
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-9.12096435753E-03 -9.55087234396E-03 -9.93024928372E-03 -1.04252897409E-02
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-1.30514375025E-02 -1.36655791039E-02 -1.41990093060E-02 -1.49393322003E-02
-1.57102816131E-02 -1.62236488988E-02 -1.71088362013E-02 -1.79451421265E-02
-1.86362915249E-02 -1.95970985678E-02 -2.03578379735E-02 -2.15004518288E-02
-2.23115220995E-02 -2.34110738918E-02 -2.44937108642E-02 -2.55656743478E-02
-2.68544564915E-02 -2.79874032656E-02 -2.92859653178E-02 -3.06580820690E-02
-3.20311163272E-02 -3.35117474442E-02 -3.51290338087E-02 -3.66844080743E-02
-3.83425070485E-02 -4.01182147564E-02 -4.19974551208E-02 -4.39135217196E-02
-4.58713485688E-02 -4.80718415195E-02 -5.02008473036E-02 -5.26025094158E-02
-5.49261131863E-02 -5.74915657623E-02 -6.01256694959E-02 -6.28494827621E-02
-6.57935597874E-02 -6.88055280311E-02 -7.19085769159E-02 -7.52902966085E-02
-7.87205264353E-02 -8.22842009910E-02 -8.61183634214E-02 -9.00445090198E-02
-9.41979897801E-02 -9.84789949578E-02 -1.03052795363E-01 -1.07738445344E-01
-1.12674056225E-01 -1.17893473303E-01 -1.23268780182E-01 -1.28912675816E-01
-1.34837781629E-01 -1.41020667240E-01 -1.47485693079E-01 -1.54226973569E-01
-1.61320886450E-01 -1.68707744355E-01 -1.76435669213E-01 -1.84514439617E-01
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-2.76059114260E-01 -2.88684139770E-01 -3.01885231988E-01 -3.15693192530E-01
-3.30105195356E-01 -3.45216203479E-01 -3.60980669513E-01 -3.77460528548E-01
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-2.76924734110E+00 -2.89285481788E+00 -3.02185446540E+00 -3.15647153393E+00
-3.29694296089E+00 -3.44350603120E+00 -3.59641700540E+00 -3.75593800445E+00
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-5.53719692728E+00 -5.77946395936E+00 -6.03191878351E+00 -6.29495583530E+00
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-7.78364169546E+00 -8.11921262432E+00 -8.46850237056E+00 -8.83201155902E+00
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-9.13721723172E+01 -9.10749751805E+01 -9.05550003507E+01 -8.97988545998E+01
-8.87933495638E+01 -8.75256374139E+01 -8.59833619275E+01 -8.41548259757E+01
-8.20291755937E+01 -7.95966012045E+01 -7.68485556054E+01 -7.37779891256E+01
-7.03796007165E+01 -6.66501047258E+01 -6.25885115580E+01 -5.81964205430E+01
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-5.73417657415E+00 1.08821510082E+00 7.96761143554E+00 1.48496595792E+01
2.16746974652E+01 2.83779335926E+01 3.48897483605E+01 4.11361344606E+01
4.70392947494E+01 5.25184164688E+01 5.74906410563E+01 6.18722486997E+01
6.55800766548E+01 6.85331890424E+01 7.06548150517E+01 7.18745701482E+01
7.21309724931E+01 7.13742634731E+01 6.95695371344E+01 6.67001782627E+01
6.27716031071E+01 5.78169652730E+01 5.19042994941E+01 4.51333738309E+01
3.76376615458E+01 2.95879641103E+01 2.11959928369E+01 1.27178205709E+01
4.45709850331E+00 -3.23208484922E+00 -9.94284764483E+00 -1.52137919025E+01
-1.85284004755E+01 -1.93127974811E+01 -1.69607099910E+01 -1.06088655858E+01
-1.34408061761E+00 1.36505020767E-01 -9.85899184130E-03 4.47800303026E-03
2.94446894525E-03 2.98085863338E-03 2.86449849646E-03 2.76548701053E-03
2.66698337646E-03 2.57060215296E-03 2.47613342348E-03
</PP_BETA>
<PP_DIJ>
9 Number of nonzero Dij
1 1 3.48374417658E-01
1 2 -3.47249130018E-01
2 2 3.45825983415E-01
3 3 7.63478688865E-02
3 4 1.14855504178E-01
4 4 1.72694473444E-01
5 5 2.92089445119E+00
5 6 2.26311305361E+00
6 6 1.75291696453E+00
</PP_DIJ>
<PP_QIJ>
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 0 i j (l(j))
-2.73191389576E-02 Q_int
2.72280817303E-10 2.80573002643E-10 2.89117722618E-10 2.97922668055E-10
3.06995763997E-10 3.16345176844E-10 3.25979321697E-10 3.35906869937E-10
3.46136757027E-10 3.56678190556E-10 3.67540658524E-10 3.78733937886E-10
3.90268103348E-10 4.02153536436E-10 4.14400934844E-10 4.27021322054E-10
4.40026057267E-10 4.53426845621E-10 4.67235748731E-10 4.81465195539E-10
4.96127993508E-10 5.11237340145E-10 5.26806834880E-10 5.42850491309E-10
5.59382749805E-10 5.76418490514E-10 5.93973046753E-10 6.12062218805E-10
6.30702288145E-10 6.49910032092E-10 6.69702738910E-10 6.90098223370E-10
7.11114842784E-10 7.32771513524E-10 7.55087728056E-10 7.78083572475E-10
8.01779744592E-10 8.26197572559E-10 8.51359034066E-10 8.77286776126E-10
9.04004135452E-10 9.31535159469E-10 9.59904627953E-10 9.89138075338E-10
1.01926181370E-09 1.05030295642E-09 1.08228944263E-09 1.11525006232E-09
1.14921448226E-09 1.18421327273E-09 1.22027793499E-09 1.25744092966E-09
1.29573570595E-09 1.33519673173E-09 1.37585952458E-09 1.41776068374E-09
1.46093792310E-09 1.50543010506E-09 1.55127727559E-09 1.59852070023E-09
1.64720290123E-09 1.69736769585E-09 1.74906023579E-09 1.80232704780E-09
1.85721607561E-09 1.91377672303E-09 1.97205989844E-09 2.03211806062E-09
2.09400526596E-09 2.15777721710E-09 2.22349131309E-09 2.29120670103E-09
2.36098432932E-09 2.43288700251E-09 2.50697943784E-09 2.58332832347E-09
2.66200237855E-09 2.74307241499E-09 2.82661140128E-09 2.91269452811E-09
3.00139927607E-09 3.09280548539E-09 3.18699542780E-09 3.28405388056E-09
3.38406820278E-09 3.48712841407E-09 3.59332727553E-09 3.70276037324E-09
3.81552620435E-09 3.93172626564E-09 4.05146514495E-09 4.17485061531E-09
4.30199373190E-09 4.43300893203E-09 4.56801413815E-09 4.70713086398E-09
4.85048432388E-09 4.99820354555E-09 5.15042148617E-09 5.30727515206E-09
5.46890572200E-09 5.63545867430E-09 5.80708391773E-09 5.98393592648E-09
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1.34351259796E-03 1.18109421381E-03 1.03623537509E-03 9.07296415262E-04
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4.52294592518E-04 3.90968699625E-04 3.37214497253E-04 2.90201520893E-04
2.49176831339E-04 2.13459391703E-04 1.82434676699E-04 1.55549522850E-04
1.32307225959E-04 1.12262890075E-04 9.50190301464E-05 8.02214286586E-05
6.75552447851E-05 5.67413729919E-05 4.75330465615E-05 3.97126802131E-05
3.30889448544E-05 2.74940665190E-05 2.27813407191E-05 1.88228527694E-05
1.55073941100E-05 1.27385642713E-05 1.04330478637E-05 8.51905584238E-06
6.93492027325E-06 5.62783190610E-06 4.55271002862E-06 3.67119432516E-06
2.95074878110E-06 2.36386804882E-06 1.88737711394E-06 1.50181555987E-06
1.19089821586E-06 9.41044479376E-07 7.40969120203E-07 5.81327892733E-07
4.54411799208E-07 3.53884353360E-07 2.74556686695E-07 2.12195814296E-07
1.63361830075E-07 1.25270230490E-07 9.56759688415E-08 7.27762182020E-08
5.51291691139E-08 4.15865082786E-08 3.12375168242E-08 2.33629920440E-08
1.73974357242E-08 1.28981665458E-08 9.52020498343E-09 6.99594819635E-09
5.11880129447E-09 3.73006180344E-09 2.70846795107E-09 1.96192038346E-09
1.42097298947E-09 1.02405875974E-09 7.34286932547E-10 5.23811892060E-10
3.71723314832E-10 2.62400641880E-10 1.84236580083E-10 1.28652260423E-10
8.93416033711E-11 6.16947858837E-11 4.23608497653E-11 2.89177751486E-11
1.96250630978E-11 1.32392872788E-11 8.87741070890E-12 5.91611208285E-12
3.91809045107E-12 2.57845470053E-12 1.68597029480E-12 1.09522524835E-12
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1.14470587786E-13 7.13513991519E-14 4.41529808603E-14 2.71218234996E-14
1.65360093725E-14
3D 2 7.00 Wavefunction
2.94504906899E-14 3.08060337488E-14 3.22239695538E-14 3.37071699093E-14
3.52586388028E-14 3.68815184892E-14 3.85790958544E-14 4.03548090726E-14
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1.03825392584E-13 1.08604253203E-13 1.13603074548E-13 1.18831980941E-13
1.24301562705E-13 1.30022897612E-13 1.36007573319E-13 1.42267710841E-13
1.48815989095E-13 1.55665670582E-13 1.62830628248E-13 1.70325373582E-13
1.78165086002E-13 1.86365643606E-13 1.94943655326E-13 2.03916494566E-13
2.13302334392E-13 2.23120184338E-13 2.33389928904E-13 2.44132367832E-13
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9.34606367091E-12 9.77624296933E-12 1.02262224994E-11 1.06969136233E-11
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1.39066894357E-10 1.45467844906E-10 1.52163417433E-10 1.59167172752E-10
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1.00722516061E-09 1.05358555255E-09 1.10207981205E-09 1.15280615629E-09
1.20586732318E-09 1.26137077944E-09 1.31942893820E-09 1.38015938674E-09
1.44368512460E-09 1.51013481272E-09 1.57964303399E-09 1.65235056586E-09
1.72840466543E-09 1.80795936770E-09 1.89117579756E-09 1.97822249609E-09
2.06927576194E-09 2.16452000836E-09 2.26414813672E-09 2.36836192719E-09
2.47737244740E-09 2.59140047994E-09 2.71067696949E-09 2.83544349056E-09
2.96595273678E-09 3.10246903266E-09 3.24526886892E-09 3.39464146251E-09
3.55088934233E-09 3.71432896194E-09 3.88529134053E-09 4.06412273326E-09
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5.08959148672E-09 5.32385409420E-09 5.56889927728E-09 5.82522333244E-09
6.09334539943E-09 6.37380851268E-09 6.66718070114E-09 6.97405613866E-09
7.29505634741E-09 7.63083145659E-09 7.98206151920E-09 8.34945788928E-09
8.73376466264E-09 9.13576018387E-09 9.55625862269E-09 9.99611162288E-09
1.04562100271E-08 1.09374856811E-08 1.14409133210E-08 1.19675125472E-08
1.25183498898E-08 1.30945409680E-08 1.36972527500E-08 1.43277059164E-08
1.49871773320E-08 1.56770026322E-08 1.63985789279E-08 1.71533676349E-08
1.79428974337E-08 1.87687673656E-08 1.96326500708E-08 2.05362951764E-08
2.14815328394E-08 2.24702774533E-08 2.35045315254E-08 2.45863897321E-08
2.57180431614E-08 2.69017837500E-08 2.81400089250E-08 2.94352264598E-08
3.07900595519E-08 3.22072521365E-08 3.36896744426E-08 3.52403288064E-08
3.68623557514E-08 3.85590403488E-08 4.03338188700E-08 4.21902857459E-08
4.41322008465E-08 4.61634970948E-08 4.82882884322E-08 5.05108781496E-08
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6.32558045196E-08 6.61673073901E-08 6.92128184478E-08 7.23985056423E-08
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