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1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554
|
<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
uuid="7959f4b0-6e35-11e7-5103-1ac6af5e871e"
xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance creator="ATM4.2.6" date="21-JUL-17">
<annotation action="semilocal-pseudopotential-generation" />
<input-file name="INP">
<![CDATA[# PS generation with core corrections
# GGA (Perdew-Burke-Ernzerhof) XC , spin-polarized
# 3d7 4s1 configuration
#
pe Fe, GGA, rcore=0.70
tm2 3.0
n=Fe c=pbs
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 1.00 0.00 # 4s1
4 1 0.00 0.00 # 4p0
3 2 4.00 3.00 # 3d(4,3)
4 3 0.00 0.00 # 4f0
2.00 2.00 2.00 2.00 0.00 0.70
# |
# Radius of pseudocore
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Fe" atomic-number="26" z-pseudo="8"
flavor="Troullier-Martins" relativity="no" spin-dft="yes"
core-corrections="yes">
<annotation pseudo-energy="-28.4717424764" />
<exchange-correlation>
<annotation atom-xc-code="pb" siesta-xc-type="GGA" siesta-xc-authors="PBE" />
<libxc-info number-of-functionals="2">
<functional name="XC_GGA_X_PBE" type="XC_EXCHANGE" id="101" />
<functional name="XC_GGA_C_PBE" type="XC_CORRELATION" id="130" />
</libxc-info>
</exchange-correlation>
<valence-configuration total-valence-charge="8">
<shell n="4" l="s" occupation="1" occupation-down="1" occupation-up="0" />
<shell n="3" l="d" occupation="7" occupation-down="4" occupation-up="3" />
</valence-configuration>
</pseudo-atom-spec>
<grid npts="376">
<annotation type="sampled-log-atom"
recipe="r(i:1..N) = a*(exp(b*(i-1))-1); resampled"
recipe-cont="a: scale; b: step" scale="0.953366221795E-04"
step="0.125000000000E-01" delta="0.500000000000E-02" rmax="20" />
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</grid-data>
</grid>
<valence-charge total-charge="8" is-unscreening-charge="yes"
rescaled-to-z-pseudo="no">
<radfunc>
<data>
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2.523623058740E-08 2.584082838104E-08 2.645712295255E-08 2.708549604348E-08
2.772636287314E-08 2.838017392041E-08 2.904741661519E-08 2.972861691205E-08
3.042434071687E-08 3.113519513455E-08 3.186182950413E-08 3.260493618527E-08
3.336525105873E-08 3.414355370194E-08 3.494066720000E-08 3.575745755251E-08
3.659483263752E-08 3.745374069567E-08 3.833516830176E-08 3.924013779583E-08
4.016970415427E-08 4.112495129173E-08 4.210698779897E-08 4.311694214028E-08
4.415595735703E-08 4.522518535325E-08 4.632578087446E-08 4.745889533359E-08
4.862567068737E-08 4.982723362299E-08 5.106469037575E-08 5.233912256101E-08
5.365158446160E-08 5.500310225672E-08 5.639467569790E-08 5.782728271410E-08
5.930188734024E-08 6.081945118228E-08 6.238094831952E-08 6.398738305670E-08
6.563980920847E-08 6.733934854104E-08 6.908720460567E-08 7.088466590917E-08
7.273309147268E-08 7.463388312612E-08 7.658846918752E-08 7.859831095152E-08
8.066490051117E-08 8.278976045404E-08 8.497444457030E-08 8.722053887532E-08
8.952966156245E-08 9.190346411108E-08 9.434363188898E-08 9.685188513693E-08
9.942997998109E-08 1.020797095972E-07 1.048029054975E-07 1.076014389509E-07
1.104772225397E-07 1.134322118551E-07 1.164684073372E-07 1.195878562636E-07
1.227926553139E-07 1.260849548783E-07 1.294669620735E-07 1.329409383130E-07
1.365092021468E-07 1.401741342063E-07 1.439381794519E-07 1.478038515430E-07
1.517737366233E-07 1.558504975186E-07 1.600368781324E-07 1.643357080930E-07
1.687499076608E-07 1.732824929014E-07 1.779365811243E-07 1.827153965817E-07
1.876222764103E-07 1.926606767978E-07 1.978341793409E-07 2.031464975589E-07
2.086014835130E-07 2.142031344801E-07 2.199555996153E-07 2.258631865369E-07
2.319303677589E-07 2.381617868937E-07 2.445622645448E-07 2.511368038090E-07
2.578905953111E-07 2.648290216926E-07 2.719576614878E-07 2.792822923202E-07
2.868088933646E-07 2.945436470284E-07 3.024929398144E-07 3.106633623378E-07
3.190617084827E-07 3.276949736923E-07 3.365703523989E-07 3.456952346105E-07
3.550772016827E-07 3.647240213145E-07 3.746436418180E-07 3.848441857250E-07
3.953339428032E-07 4.061213625695E-07 4.172150464006E-07 4.286237393562E-07
4.403563218461E-07 4.524218012888E-07 4.648293039304E-07 4.775880670100E-07
4.907074314803E-07 5.041968355149E-07 5.180658090559E-07 5.323239696782E-07
5.469810200710E-07 5.620467474559E-07 5.775310252808E-07 5.934438175457E-07
6.097951861246E-07 6.265953014545E-07 6.438544569601E-07 6.615830875708E-07
6.797917926690E-07 6.984913637757E-07 7.176928172385E-07 7.374074321348E-07
7.576467935428E-07 7.784228412514E-07 7.997479239100E-07 8.216348585258E-07
8.440969951281E-07 8.671482863308E-07 8.908033614367E-07 9.150776046524E-07
9.399872369094E-07 9.655494007401E-07 9.917822476139E-07 1.018705027121E-06
1.046338177396E-06 1.074703416178E-06 1.103823831955E-06 1.133723974690E-06
1.164429945668E-06 1.195969486124E-06 1.228372064348E-06 1.261668961086E-06
1.295893353115E-06 1.331080394993E-06 1.367267299021E-06 1.404493413572E-06
1.442800299985E-06 1.482231808276E-06 1.522834151997E-06 1.564655982571E-06
1.607748463498E-06 1.652165344826E-06 1.697963038298E-06 1.745200693597E-06
1.793940276107E-06 1.844246646603E-06 1.896187643270E-06 1.949834166442E-06
2.005260266439E-06 2.062543234862E-06 2.121763699677E-06 2.183005724422E-06
2.246356911842E-06 2.311908512235E-06 2.379755536789E-06 2.449996876174E-06
2.522735424621E-06 2.598078209750E-06 2.676136528345E-06 2.757026088321E-06
2.840867157085E-06 2.927784716501E-06 3.017908624678E-06 3.111373784774E-06
3.208320321047E-06 3.308893762342E-06 3.413245233258E-06 3.521531653198E-06
3.633915943546E-06 3.750567243218E-06 3.871661132821E-06 3.997379867704E-06
4.127912620168E-06 4.263455731131E-06 4.404212971555E-06 4.550395813955E-06
4.702223714344E-06 4.859924404957E-06 5.023734198158E-06 5.193898301901E-06
5.370671147203E-06 5.554316728045E-06 5.745108954187E-06 5.943332017382E-06
6.149280771517E-06 6.363261127212E-06 6.585590461463E-06 6.816598042915E-06
7.056625473399E-06 7.306027146390E-06 7.565170723069E-06 7.834437626701E-06
8.114223556091E-06 8.404939018877E-06 8.707009885495E-06 9.020877964638E-06
9.347001601112E-06 9.685856296980E-06 1.003793535697E-05 1.040375055910E-05
1.078383285159E-05 1.117873307705E-05 1.158902272516E-05 1.201529471483E-05
1.245816420716E-05 1.291826945030E-05 1.339627265762E-05 1.389286092035E-05
</data>
</radfunc>
</pswf>
</pseudo-wave-functions>
</psml>
|