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Fe.psf in vendors/XMLF90/current/doc/Examples/wxml – NEMO

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source: vendors/XMLF90/current/doc/Examples/wxml/Fe.psf @ 1963

Last change on this file since 1963 was 1963, checked in by flavoni, 14 years ago
importing XMLF90 r_53 vendor
File size: 245.0 KB

Line
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2	ATM3 29-MAY-03 Troullier-Martins
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1978	-16.0000000000 -16.0000000000 -16.0000000000 -16.0000000000
1979	-16.0000000000 -16.0000000000 -16.0000000000 -16.0000000000
1980	-16.0000000000 -16.0000000000 -16.0000000000 -16.0000000000
1981	-16.0000000000 -16.0000000000 -16.0000000000 -16.0000000000
1982	-16.0000000000 -16.0000000000 -16.0000000000 -16.0000000000
1983	-16.0000000000 -16.0000000000 -16.0000000000 -16.0000000000
1984	-16.0000000000 -16.0000000000 -16.0000000000
1985	Up Pseudopotential follows (l on next line)
1986	2
1987	-0.441752231935E-04 -0.889061320046E-04 -0.134199633660E-03 -0.180062906881E-03
1988	-0.226503038806E-03 -0.273527335848E-03 -0.321143108697E-03 -0.369357823054E-03
1989	-0.418179006756E-03 -0.467614276487E-03 -0.517671368911E-03 -0.568358107916E-03
1990	-0.619682399017E-03 -0.671652269860E-03 -0.724275846226E-03 -0.777561348261E-03
1991	-0.831517098496E-03 -0.886151516113E-03 -0.941473160292E-03 -0.997490673044E-03
1992	-0.105421278486E-02 -0.111164838054E-02 -0.116980642221E-02 -0.122869600879E-02
1993	-0.128832633440E-02 -0.134870670208E-02 -0.140984658148E-02 -0.147175549858E-02
1994	-0.153444313604E-02 -0.159791928166E-02 -0.166219385440E-02 -0.172727692285E-02
1995	-0.179317860612E-02 -0.185990925217E-02 -0.192747926936E-02 -0.199589919406E-02
1996	-0.206517975311E-02 -0.213533173903E-02 -0.220636613615E-02 -0.227829404106E-02
1997	-0.235112668616E-02 -0.242487544409E-02 -0.249955184686E-02 -0.257516758074E-02
1998	-0.265173443297E-02 -0.272926437152E-02 -0.280776953167E-02 -0.288726214785E-02
1999	-0.296775467580E-02 -0.304925966092E-02 -0.313178985471E-02 -0.321535816028E-02
2000	-0.329997762022E-02 -0.338566145930E-02 -0.347242307470E-02 -0.356027602668E-02
2001	-0.364923400660E-02 -0.373931094651E-02 -0.383052093000E-02 -0.392287819653E-02
2002	-0.401639716260E-02 -0.411109244925E-02 -0.420697887655E-02 -0.430407138470E-02
2003	-0.440238516636E-02 -0.450193561046E-02 -0.460273821468E-02 -0.470480877637E-02
2004	-0.480816323072E-02 -0.491281770218E-02 -0.501878859340E-02 -0.512609242383E-02
2005	-0.523474596370E-02 -0.534476621316E-02 -0.545617032078E-02 -0.556897574178E-02
2006	-0.568320008354E-02 -0.579886117063E-02 -0.591597711412E-02 -0.603456618570E-02
2007	-0.615464692146E-02 -0.627623810556E-02 -0.639935869396E-02 -0.652402795869E-02
2008	-0.665026538657E-02 -0.677809065382E-02 -0.690752378798E-02 -0.703858499419E-02
2009	-0.717129473106E-02 -0.730567375698E-02 -0.744174306816E-02 -0.757952391573E-02
2010	-0.771903783808E-02 -0.786030662394E-02 -0.800335234902E-02 -0.814819738628E-02
2011	-0.829486432528E-02 -0.844337611524E-02 -0.859375597095E-02 -0.874602735528E-02
2012	-0.890021407615E-02 -0.905634023726E-02 -0.921443022463E-02 -0.937450872426E-02
2013	-0.953660077132E-02 -0.970073169083E-02 -0.986692712098E-02 -0.100352130324E-01
2014	-0.102056157194E-01 -0.103781618007E-01 -0.105528782477E-01 -0.107297923661E-01
2015	-0.109089317885E-01 -0.110903244971E-01 -0.112739988511E-01 -0.114599835416E-01
2016	-0.116483076372E-01 -0.118390005560E-01 -0.120320920930E-01 -0.122276124296E-01
2017	-0.124255920987E-01 -0.126260620495E-01 -0.128290536121E-01 -0.130345984769E-01
2018	-0.132427287845E-01 -0.134534770643E-01 -0.136668762052E-01 -0.138829595882E-01
2019	-0.141017609788E-01 -0.143233145361E-01 -0.145476548952E-01 -0.147748171102E-01
2020	-0.150048366727E-01 -0.152377495407E-01 -0.154735920728E-01 -0.157124011344E-01
2021	-0.159542140698E-01 -0.161990686211E-01 -0.164470030568E-01 -0.166980561407E-01
2022	-0.169522670703E-01 -0.172096755844E-01 -0.174703219036E-01 -0.177342467424E-01
2023	-0.180014913532E-01 -0.182720974867E-01 -0.185461074243E-01 -0.188235639827E-01
2024	-0.191045105123E-01 -0.193889909187E-01 -0.196770496547E-01 -0.199687317113E-01
2025	-0.202640826817E-01 -0.205631487135E-01 -0.208659765256E-01 -0.211726134544E-01
2026	-0.214831073931E-01 -0.217975068599E-01 -0.221158609938E-01 -0.224382195336E-01
2027	-0.227646328380E-01 -0.230951519163E-01 -0.234298284149E-01 -0.237687146274E-01
2028	-0.241118635082E-01 -0.244593286638E-01 -0.248111643936E-01 -0.251674256772E-01
2029	-0.255281681759E-01 -0.258934482481E-01 -0.262633229919E-01 -0.266378501873E-01
2030	-0.270170883424E-01 -0.274010967347E-01 -0.277899353633E-01 -0.281836649748E-01
2031	-0.285823470964E-01 -0.289860440260E-01 -0.293948188318E-01 -0.298087353980E-01
2032	-0.302278583976E-01 -0.306522533085E-01 -0.310819864551E-01 -0.315171249855E-01
2033	-0.319577368758E-01 -0.324038909866E-01 -0.328556570315E-01 -0.333131055875E-01
2034	-0.337763081463E-01 -0.342453370730E-01 -0.347202656544E-01 -0.352011681152E-01
2035	-0.356881195784E-01 -0.361811961362E-01 -0.366804748405E-01 -0.371860336952E-01
2036	-0.376979517023E-01 -0.382163088480E-01 -0.387411861245E-01 -0.392726655447E-01
2037	-0.398108301571E-01 -0.403557640481E-01 -0.409075523664E-01 -0.414662813301E-01
2038	-0.420320382412E-01 -0.426049115012E-01 -0.431849906177E-01 -0.437723662444E-01
2039	-0.443671301438E-01 -0.449693752469E-01 -0.455791956773E-01 -0.461966867058E-01
2040	-0.468219448087E-01 -0.474550677022E-01 -0.480961543046E-01 -0.487453047856E-01
2041	-0.494026205797E-01 -0.500682043901E-01 -0.507421602213E-01 -0.514245933753E-01
2042	-0.521156104884E-01 -0.528153195317E-01 -0.535238298359E-01 -0.542412521037E-01
2043	-0.549676984421E-01 -0.557032823608E-01 -0.564481187821E-01 -0.572023241015E-01
2044	-0.579660161659E-01 -0.587393142998E-01 -0.595223393307E-01 -0.603152136089E-01
2045	-0.611180610319E-01 -0.619310070353E-01 -0.627541786473E-01 -0.635877044975E-01
2046	-0.644317148165E-01 -0.652863414841E-01 -0.661517180489E-01 -0.670279797164E-01
2047	-0.679152634029E-01 -0.688137077646E-01 -0.697234531716E-01 -0.706446417752E-01
2048	-0.715774175210E-01 -0.725219261507E-01 -0.734783152514E-01 -0.744467342569E-01
2049	-0.754273344859E-01 -0.764202691640E-01 -0.774256934361E-01 -0.784437644043E-01
2050	-0.794746411440E-01 -0.805184847345E-01 -0.815754582751E-01 -0.826457269257E-01
2051	-0.837294579182E-01 -0.848268205829E-01 -0.859379863927E-01 -0.870631289711E-01
2052	-0.882024241189E-01 -0.893560498559E-01 -0.905241864446E-01 -0.917070164047E-01
2053	-0.929047245601E-01 -0.941174980551E-01 -0.953455263880E-01 -0.965890014428E-01
2054	-0.978481175190E-01 -0.991230713554E-01 -0.100414062166 -0.101721291677
2055	-0.103044964142 -0.104385286392 -0.105742467857 -0.107116720601
2056	-0.108508259356 -0.109917301553 -0.111344067359 -0.112788779718
2057	-0.114251664364 -0.115732949879 -0.117232867724 -0.118751652261
2058	-0.120289540809 -0.121846773670 -0.123423594164 -0.125020248676
2059	-0.126636986694 -0.128274060836 -0.129931726898 -0.131610243904
2060	-0.133309874125 -0.135030883138 -0.136773539855 -0.138538116574
2061	-0.140324889020 -0.142134136382 -0.143966141363 -0.145821190224
2062	-0.147699572823 -0.149601582667 -0.151527516953 -0.153477676618
2063	-0.155452366385 -0.157451894806 -0.159476574321 -0.161526721294
2064	-0.163602656072 -0.165704703031 -0.167833190624 -0.169988451442
2065	-0.172170822257 -0.174380644073 -0.176618262189 -0.178884026248
2066	-0.181178290285 -0.183501412794 -0.185853756777 -0.188235689802
2067	-0.190647584062 -0.193089816428 -0.195562768517 -0.198066826746
2068	-0.200602382384 -0.203169831636 -0.205769575681 -0.208402020745
2069	-0.211067578170 -0.213766664467 -0.216499701389 -0.219267115993
2070	-0.222069340710 -0.224906813409 -0.227779977466 -0.230689281841
2071	-0.233635181133 -0.236618135664 -0.239638611549 -0.242697080760
2072	-0.245794021214 -0.248929916835 -0.252105257636 -0.255320539793
2073	-0.258576265727 -0.261872944176 -0.265211090279 -0.268591225658
2074	-0.272013878492 -0.275479583609 -0.278988882562 -0.282542323719
2075	-0.286140462347 -0.289783860693 -0.293473088085 -0.297208721009
2076	-0.300991343202 -0.304821545748 -0.308699927166 -0.312627093503
2077	-0.316603658431 -0.320630243345 -0.324707477455 -0.328835997886
2078	-0.333016449780 -0.337249486396 -0.341535769211 -0.345875968022
2079	-0.350270761056 -0.354720835069 -0.359226885462 -0.363789616381
2080	-0.368409740831 -0.373087980790 -0.377825067318 -0.382621740672
2081	-0.387478750424 -0.392396855575 -0.397376824679 -0.402419435956
2082	-0.407525477417 -0.412695746992 -0.417931052647 -0.423232212514
2083	-0.428600055021 -0.434035419016 -0.439539153905 -0.445112119781
2084	-0.450755187556 -0.456469239104 -0.462255167394 -0.468113876631
2085	-0.474046282396 -0.480053311795 -0.486135903595 -0.492295008378
2086	-0.498531588688 -0.504846619181 -0.511241086776 -0.517715990812
2087	-0.524272343204 -0.530911168601 -0.537633504546 -0.544440401637
2088	-0.551332923696 -0.558312147932 -0.565379165107 -0.572535079713
2089	-0.579781010144 -0.587118088863 -0.594547462591 -0.602070292478
2090	-0.609687754289 -0.617401038585 -0.625211350913 -0.633119911994
2091	-0.641127957909 -0.649236740302 -0.657447526568 -0.665761600054
2092	-0.674180260263 -0.682704823052 -0.691336620843 -0.700077002830
2093	-0.708927335190 -0.717889001296 -0.726963401938 -0.736151955536
2094	-0.745456098370 -0.754877284798 -0.764416987488 -0.774076697649
2095	-0.783857925261 -0.793762199317 -0.803791068058 -0.813946099219
2096	-0.824228880274 -0.834641018683 -0.845184142145 -0.855859898858
2097	-0.866669957768 -0.877616008839 -0.888699763316 -0.899922953990
2098	-0.911287335474 -0.922794684477 -0.934446800082 -0.946245504029
2099	-0.958192641000 -0.970290078910 -0.982539709198 -0.994943447128
2100	-1.00750323208 -1.02022102788 -1.03309882305 -1.04613863121
2101	-1.05934249131 -1.07271246799 -1.08625065191 -1.09995916004
2102	-1.11384013605 -1.12789575060 -1.14212820169 -1.15653971503
2103	-1.17113254436 -1.18590897181 -1.20087130827 -1.21602189374
2104	-1.23136309773 -1.24689731956 -1.26262698883 -1.27855456572
2105	-1.29468254144 -1.31101343856 -1.32754981148 -1.34429424674
2106	-1.36124936353 -1.37841781401 -1.39580228377 -1.41340549226
2107	-1.43123019319 -1.44927917499 -1.46755526122 -1.48606131103
2108	-1.50480021960 -1.52377491862 -1.54298837671 -1.56244359991
2109	-1.58214363216 -1.60209155574 -1.62229049181 -1.64274360084
2110	-1.66345408315 -1.68442517938 -1.70566017102 -1.72716238093
2111	-1.74893517381 -1.77098195680 -1.79330617994 -1.81591133678
2112	-1.83880096487 -1.86197864632 -1.88544800839 -1.90921272404
2113	-1.93327651247 -1.95764313977 -1.98231641942 -2.00730021297
2114	-2.03259843055 -2.05821503156 -2.08415402522 -2.11041947125
2115	-2.13701548042 -2.16394621526 -2.19121589066 -2.21882877454
2116	-2.24678918847 -2.27510150839 -2.30377016523 -2.33279964561
2117	-2.36219449251 -2.39195930599 -2.42209874385 -2.45261752239
2118	-2.48352041704 -2.51481226317 -2.54649795676 -2.57858245513
2119	-2.61107077773 -2.64396800682 -2.67727928828 -2.71100983235
2120	-2.74516491436 -2.77974987556 -2.81477012387 -2.85023113464
2121	-2.88613845149 -2.92249768705 -2.95931452380 -2.99659471486
2122	-3.03434408477 -3.07256853034 -3.11127402146 -3.15046660190
2123	-3.19015239012 -3.23033758014 -3.27102844232 -3.31223132420
2124	-3.35395265134 -3.39619892813 -3.43897673860 -3.48229274727
2125	-3.52615369999 -3.57056642468 -3.61553783223 -3.66107491724
2126	-3.70718475887 -3.75387452160 -3.80115145602 -3.84902289961
2127	-3.89749627750 -3.94657910322 -3.99627897942 -4.04660359857
2128	-4.09756074372 -4.14915828910 -4.20140420081 -4.25430653743
2129	-4.30787345064 -4.36211318576 -4.41703408229 -4.47264457443
2130	-4.52895319148 -4.58596855831 -4.64369939568 -4.70215452060
2131	-4.76134284654 -4.82127338365 -4.88195523888 -4.94339761608
2132	-5.00560981595 -5.06860123594 -5.13238137012 -5.19695980886
2133	-5.26234623850 -5.32855044080 -5.39558229245 -5.46345176427
2134	-5.53216892037 -5.60174391722 -5.67218700244 -5.74350851357
2135	-5.81571887652 -5.88882860401 -5.96284829366 -6.03778862595
2136	-6.11366036196 -6.19047434088 -6.26824147720 -6.34697275777
2137	-6.42667923841 -6.50737204039 -6.58906234645 -6.67176139659
2138	-6.75548048344 -6.84023094728 -6.92602417066 -7.01287157255
2139	-7.10078460213 -7.18977473204 -7.27985345110 -7.37103225661
2140	-7.46332264597 -7.55673610778 -7.65128411229 -7.74697810119
2141	-7.84382947672 -7.94184959003 -8.04104972877 -8.14144110388
2142	-8.24303483549 -8.34584193797 -8.44987330398 -8.55513968756
2143	-8.66165168615 -8.76941972151 -8.87845401948 -8.98876458858
2144	-9.10036119721 -9.21325334967 -9.32745026063 -9.44296082824
2145	-9.55979360564 -9.67795677085 -9.79745809501 -9.91830490883
2146	-10.0405040671 -10.1640619115 -10.2889842311 -10.4152762207
2147	-10.5429424374 -10.6719867543 -10.8024123122 -10.9342214684
2148	-11.0674157431 -11.2019957626 -11.3379612006 -11.4753107151
2149	-11.6140418834 -11.7541511328 -11.8956336683 -12.0384833969
2150	-12.1826928478 -12.3282530887 -12.4751536383 -12.6233823737
2151	-12.7729254350 -12.9237671233 -13.0758897953 -13.2292737522
2152	-13.3838971238 -13.5397357468 -13.6967630379 -13.8549498604
2153	-14.0142643859 -14.1746719488 -14.3361348950 -14.4986124236
2154	-14.6620604224 -14.8264312966 -14.9916737897 -15.1577327989
2155	-15.3245491821 -15.4920595587 -15.6601961039 -15.8288863351
2156	-15.9980528940 -16.1676133205 -16.3374798236 -16.5075590457
2157	-16.6777518250 -16.8479529542 -17.0180509386 -17.1879277548
2158	-17.3574586122 -17.5265117185 -17.6949480532 -17.8626211518
2159	-18.0293769033 -18.1950533652 -18.3594806002 -18.5224805389
2160	-18.6838668726 -18.8434449819 -19.0010119052 -19.1563563523
2161	-19.3092587683 -19.4594914511 -19.6068187279 -19.7509971931
2162	-19.8917760111 -20.0288972847 -20.1620964917 -20.2911029867
2163	-20.4156405889 -20.5354280999 -20.6501805261 -20.7596086741
2164	-20.8634167301 -20.9613402127 -21.0529916789 -21.1383471424
2165	-21.2176208595 -21.2902500204 -21.3556621754 -21.4136289534
2166	-21.4638141758 -21.5059066008 -21.5395975708 -21.5645822234
2167	-21.5805641612 -21.5872571321 -21.5843876781 -21.5716976529
2168	-21.5489468144 -21.5159154623 -21.4724071231 -21.4182512754
2169	-21.3533061122 -21.2774613301 -21.1906409327 -21.0928060347
2170	-20.9839576483 -20.8641394288 -20.7334403573 -20.5919973308
2171	-20.4399976303 -20.2776812323 -20.1053429292 -19.9233342198
2172	-19.7320649316 -19.5320045313 -19.3236830889 -19.1076918512
2173	-18.8846833750 -18.6553712101 -18.4205290730 -18.1809894781
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2175	-16.9457935157 -16.6985298020 -16.4538077636 -16.2128119287
2176	-15.9767472885 -15.7468322620 -15.5242911925 -15.3103464103
2177	-15.1062098857 -14.9130744935 -14.7321048943 -14.5644280216
2178	-14.4111231410 -14.2732114212 -14.1516449208 -14.0472948665
2179	-13.9609390558 -13.8932481917 -13.8447709307 -13.8159174183
2180	-13.8069411040 -13.8179186774 -13.8487280642 -13.8990245689
2181	-13.9682154663 -14.0554336256 -14.1595111034 -14.2789540622
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2832	0.868405039689-201 0.220666769312-203 0.520127129092-206
2833	Valence charge follows
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