***************************************************
                    Input file
***************************************************

 System.CurrrentDirectory    ./
 System.Name                 O_LDA
 Log.print                   OFF

 <<< Calculation type >>>
 eq.type                     dirac2
 calc.type                   VPS
 xc.type                     LDA

 <<< Atom >>>
 AtomSpecies                 8
 max.ocupied.N               2
 total.electron              8.0000
 valence.electron            6.0000
 <ocupied.electrons
 1  2.0000 
 2  2.0000  4.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    2.500
 grid.num                    8000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 40
 scf.Mixing.Type             GR-Pulay
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.20000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       6
 scf.criterion               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  2
 <pseudo.NandL
  0    2   0   1.0000
  1    2   1   1.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Simple
 local.part.vps              1
 local.cutoff                1.00000
 local.origin.ratio          5.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   1.0000  1.0000
  1   1.0000  1.0000
 log.deri.R>
 ghost.check                 OFF

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.01000
 pcc.ratio.origin            5.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           6.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            300
 matching.point.ratio        0.67000

***************************************************
    SCF history in all electrons calculations      
***************************************************

 SCF=   1  Eeigen=-40.5348362043226 (Hartree)  NormRD=  0.0032507373429
 SCF=   2  Eeigen=-40.6618258861857 (Hartree)  NormRD=  0.0014855132829
 SCF=   3  Eeigen=-40.6619492323346 (Hartree)  NormRD=  0.0014796898683
 SCF=   4  Eeigen=-40.6752748936353 (Hartree)  NormRD=  0.0009195082741
 SCF=   5  Eeigen=-40.6817131064042 (Hartree)  NormRD=  0.0005748766820
 SCF=   6  Eeigen=-40.6845149521543 (Hartree)  NormRD=  0.0003600945999
 SCF=   7  Eeigen=-40.6854582727939 (Hartree)  NormRD=  0.0002255965002
 SCF=   8  Eeigen=-40.6856515078689 (Hartree)  NormRD=  0.0002255965002
 SCF=   9  Eeigen=-40.6791011399450 (Hartree)  NormRD=  0.0000003833813
 SCF=  10  Eeigen=-40.6842730808070 (Hartree)  NormRD=  0.0000003833813
 SCF=  11  Eeigen=-40.6813337904166 (Hartree)  NormRD=  0.0000000004210
 SCF=  12  Eeigen=-40.6816223452143 (Hartree)  NormRD=  0.0000000004210
 SCF=  13  Eeigen=-40.6814639761685 (Hartree)  NormRD=  0.0000000002913
 SCF=  14  Eeigen=-40.6812307401568 (Hartree)  NormRD=  0.0000000002913
 SCF=  15  Eeigen=-40.6813919113455 (Hartree)  NormRD=  0.0000000000387
 SCF=  16  Eeigen=-40.6813059828976 (Hartree)  NormRD=  0.0000000000387
 SCF=  17  Eeigen=-40.6813675640475 (Hartree)  NormRD=  0.0000000000186
 SCF=  18  Eeigen=-40.6813077912162 (Hartree)  NormRD=  0.0000000000186
 SCF=  19  Eeigen=-40.6813677674629 (Hartree)  NormRD=  0.0000000000188
 SCF=  20  Eeigen=-40.6813076093972 (Hartree)  NormRD=  0.0000000000188
 SCF=  21  Eeigen=-40.6813208163248 (Hartree)  NormRD=  0.0000000000061
 SCF=  22  Eeigen=-40.6813551555964 (Hartree)  NormRD=  0.0000000000061
 SCF=  23  Eeigen=-40.6813340600169 (Hartree)  NormRD=  0.0000000000003

***************************************************
 Eigenvalues (Hartree) in all electrons calculations
***************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -18.7893546773896      -18.7893546773896
 n=  2  l=  0        -0.8743788661081       -0.8743788661081
 n=  2  l=  1        -0.3377898791076       -0.3391436074031

***************************************************
  Energies (Hartree) in all electrons calculations 
***************************************************

 Eeigen =      -40.6813340600169
 Ekin   =       74.2190362770335
 EHart  =       36.3772499728583
 Exc    =       -7.7756225815266
 Eec    =     -177.4064310803517
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -74.5857674119866


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0300690241    0.0300690241
<VPS> L=0, dif of log deris for semi local    =    0.0202651198    0.0202651198
<VPS> L=1, dif of log deris for all electrons =    0.0786468314    0.0578301017
<VPS> L=1, dif of log deris for semi local    =    0.0000003203    0.0000012915

<project.energies
 4
 0        1.05836293481136       1.05836293481136
 0       15.87401264651714      15.87401264651714
 1     2256.84297778956579   -1123.01697507544759
 1    80352.74851087709249  -39501.07395779105718
project.energies>

<Pseudo.Potentials
-7.00000000000000  0.00091188196555  -20.72190991266642   18.28524406069277 18.28524406069277   9.52729090042093  9.52729090042093   0.00004100758712 -0.00008225907541   0.00002207215380  0.00004429715587
-6.99550000000000  0.00091599468107  -20.72190982794346   18.28524416936776 18.28524416936776   9.52729095703807  9.52729095703807   0.00004119253619 -0.00008263007357   0.00002217170183  0.00004449694128
-6.99100000000000  0.00092012594551  -20.72190974241262   18.28524427902519 18.28524427902519   9.52729101416696  9.52729101416696   0.00004137831939 -0.00008300274495   0.00002227169882  0.00004469762774
-6.98650000000000  0.00092427584253  -20.72190965606679   18.28524438967396 18.28524438967396   9.52729107181227  9.52729107181227   0.00004156494049 -0.00008337709711   0.00002237214681  0.00004489921931
-6.98200000000000  0.00092844445617  -20.72190956889879   18.28524450132302 18.28524450132302   9.52729112997864  9.52729112997864   0.00004175240326 -0.00008375313763   0.00002247304782  0.00004510172007
-6.97750000000000  0.00093263187083  -20.72190948090137   18.28524461398143 18.28524461398143   9.52729118867079  9.52729118867079   0.00004194071150 -0.00008413087411   0.00002257440391  0.00004530513412
-6.97300000000000  0.00093683817133  -20.72190939206721   18.28524472765828 18.28524472765828   9.52729124789347  9.52729124789347   0.00004212986903 -0.00008451031422   0.00002267621712  0.00004550946559
-6.96850000000000  0.00094106344283  -20.72190930238894   18.28524484236280 18.28524484236280   9.52729130765146  9.52729130765146   0.00004231987967 -0.00008489146562   0.00002277848951  0.00004571471860
-6.96400000000000  0.00094530777090  -20.72190921185911   18.28524495810429 18.28524495810429   9.52729136794962  9.52729136794962   0.00004251074727 -0.00008527433605   0.00002288122316  0.00004592089732
-6.95950000000000  0.00094957124148  -20.72190912047020   18.28524507489211 18.28524507489211   9.52729142879282  9.52729142879282   0.00004270247570 -0.00008565893325   0.00002298442014  0.00004612800592
-6.95500000000000  0.00095385394092  -20.72190902821464   18.28524519273572 18.28524519273572   9.52729149018599  9.52729149018599   0.00004289506883 -0.00008604526500   0.00002308808255  0.00004633604860
-6.95050000000000  0.00095815595593  -20.72190893508476   18.28524531164467 18.28524531164467   9.52729155213410  9.52729155213410   0.00004308853058 -0.00008643333914   0.00002319221249  0.00004654502956
-6.94600000000000  0.00096247737363  -20.72190884107285   18.28524543162857 18.28524543162857   9.52729161464216  9.52729161464216   0.00004328286485 -0.00008682316353   0.00002329681206  0.00004675495304
-6.94150000000000  0.00096681828152  -20.72190874617110   18.28524555269717 18.28524555269717   9.52729167771525  9.52729167771525   0.00004347807558 -0.00008721474604   0.00002340188338  0.00004696582329
-6.93700000000000  0.00097117876753  -20.72190865037167   18.28524567486025 18.28524567486025   9.52729174135844  9.52729174135844   0.00004367416672 -0.00008760809462   0.00002350742857  0.00004717764458
-6.93250000000000  0.00097555891993  -20.72190855366659   18.28524579812771 18.28524579812771   9.52729180557690  9.52729180557690   0.00004387114225 -0.00008800321722   0.00002361344979  0.00004739042119
-6.92800000000000  0.00097995882744  -20.72190845604788   18.28524592250954 18.28524592250954   9.52729187037585  9.52729187037585   0.00004406900615 -0.00008840012186   0.00002371994916  0.00004760415744
-6.92350000000000  0.00098437857915  -20.72190835750745   18.28524604801581 18.28524604801581   9.52729193576052  9.52729193576052   0.00004426776243 -0.00008879881656   0.00002382692886  0.00004781885766
-6.91900000000000  0.00098881826455  -20.72190825803713   18.28524617465669 18.28524617465669   9.52729200173619  9.52729200173619   0.00004446741512 -0.00008919930940   0.00002393439104  0.00004803452619
-6.91450000000000  0.00099327797356  -20.72190815762870   18.28524630244241 18.28524630244241   9.52729206830822  9.52729206830822   0.00004466796825 -0.00008960160849   0.00002404233788  0.00004825116739
-6.91000000000000  0.00099775779648  -20.72190805627385   18.28524643138336 18.28524643138336   9.52729213548199  9.52729213548199   0.00004486942588 -0.00009000572197   0.00002415077157  0.00004846878567
-6.90550000000000  0.00100225782404  -20.72190795396419   18.28524656148996 18.28524656148996   9.52729220326294  9.52729220326294   0.00004507179211 -0.00009041165802   0.00002425969430  0.00004868738541
-6.90100000000000  0.00100677814734  -20.72190785069128   18.28524669277275 18.28524669277275   9.52729227165656  9.52729227165656   0.00004527507101 -0.00009081942488   0.00002436910828  0.00004890697105
-6.89650000000000  0.00101131885794  -20.72190774644656   18.28524682524236 18.28524682524236   9.52729234066838  9.52729234066838   0.00004547926672 -0.00009122903078   0.00002447901572  0.00004912754704
-6.89200000000000  0.00101588004778  -20.72190764122144   18.28524695890952 18.28524695890952   9.52729241030399  9.52729241030399   0.00004568438336 -0.00009164048404   0.00002458941886  0.00004934911784
-6.88750000000000  0.00102046180923  -20.72190753500721   18.28524709378505 18.28524709378505   9.52729248056903  9.52729248056903   0.00004589042509 -0.00009205379297   0.00002470031991  0.00004957168793
-6.88300000000000  0.00102506423506  -20.72190742779510   18.28524722987989 18.28524722987989   9.52729255146919  9.52729255146919   0.00004609739608 -0.00009246896595   0.00002481172114  0.00004979526183
-6.87850000000000  0.00102968741848  -20.72190731957627   18.28524736720505 18.28524736720505   9.52729262301021  9.52729262301021   0.00004630530052 -0.00009288601138   0.00002492362479  0.00005001984406
-6.87400000000000  0.00103433145311  -20.72190721034177   18.28524750577166 18.28524750577166   9.52729269519788  9.52729269519788   0.00004651414262 -0.00009330493772   0.00002503603314  0.00005024543917
-6.86950000000000  0.00103899643298  -20.72190710008260   18.28524764559093 18.28524764559093   9.52729276803803  9.52729276803803   0.00004672392662 -0.00009372575343   0.00002514894845  0.00005047205172
-6.86500000000000  0.00104368245256  -20.72190698878966   18.28524778667420 18.28524778667420   9.52729284153658  9.52729284153658   0.00004693465674 -0.00009414846704   0.00002526237302  0.00005069968631
-6.86050000000000  0.00104838960675  -20.72190687645376   18.28524792903288 18.28524792903288   9.52729291569946  9.52729291569946   0.00004714633728 -0.00009457308712   0.00002537630914  0.00005092834755
-6.85600000000000  0.00105311799087  -20.72190676306564   18.28524807267851 18.28524807267851   9.52729299053268  9.52729299053268   0.00004735897250 -0.00009499962226   0.00002549075911  0.00005115804005
-6.85150000000000  0.00105786770066  -20.72190664861596   18.28524821762271 18.28524821762271   9.52729306604230  9.52729306604230   0.00004757256672 -0.00009542808109   0.00002560572526  0.00005138876849
-6.84700000000000  0.00106263883231  -20.72190653309528   18.28524836387723 18.28524836387723   9.52729314223445  9.52729314223445   0.00004778712426 -0.00009585847229   0.00002572120992  0.00005162053752
-6.84250000000000  0.00106743148243  -20.72190641649409   18.28524851145392 18.28524851145392   9.52729321911525  9.52729321911525   0.00004800264947 -0.00009629080458   0.00002583721542  0.00005185335184
-6.83800000000000  0.00107224574807  -20.72190629880277   18.28524866036472 18.28524866036472   9.52729329669098  9.52729329669098   0.00004821914671 -0.00009672508671   0.00002595374410  0.00005208721617
-6.83350000000000  0.00107708172673  -20.72190618001164   18.28524881062170 18.28524881062170   9.52729337496789  9.52729337496789   0.00004843662035 -0.00009716132747   0.00002607079834  0.00005232213523
-6.82900000000000  0.00108193951633  -20.72190606011090   18.28524896223702 18.28524896223702   9.52729345395230  9.52729345395230   0.00004865507482 -0.00009759953570   0.00002618838050  0.00005255811379
-6.82450000000000  0.00108681921524  -20.72190593909070   18.28524911522297 18.28524911522297   9.52729353365064  9.52729353365064   0.00004887451453 -0.00009803972028   0.00002630649296  0.00005279515663
-6.82000000000000  0.00109172092228  -20.72190581694107   18.28524926959193 18.28524926959193   9.52729361406935  9.52729361406935   0.00004909494392 -0.00009848189010   0.00002642513811  0.00005303326854
-6.81550000000000  0.00109664473670  -20.72190569365196   18.28524942535640 18.28524942535640   9.52729369521492  9.52729369521492   0.00004931636745 -0.00009892605413   0.00002654431835  0.00005327245435
-6.81100000000000  0.00110159075822  -20.72190556921321   18.28524958252900 18.28524958252900   9.52729377709394  9.52729377709394   0.00004953878962 -0.00009937222136   0.00002666403611  0.00005351271889
-6.80650000000000  0.00110655908699  -20.72190544361461   18.28524974112247 18.28524974112247   9.52729385971304  9.52729385971304   0.00004976221492 -0.00009982040082   0.00002678429380  0.00005375406704
-6.80200000000000  0.00111154982362  -20.72190531684581   18.28524990114962 18.28524990114962   9.52729394307887  9.52729394307887   0.00004998664788 -0.00010027060160   0.00002690509385  0.00005399650368
-6.79750000000000  0.00111656306916  -20.72190518889640   18.28525006262346 18.28525006262346   9.52729402719823  9.52729402719823   0.00005021209304 -0.00010072283279   0.00002702643872  0.00005424003372
-6.79300000000000  0.00112159892515  -20.72190505975586   18.28525022555702 18.28525022555702   9.52729411207790  9.52729411207790   0.00005043855497 -0.00010117710357   0.00002714833086  0.00005448466209
-6.78850000000000  0.00112665749356  -20.72190492941357   18.28525038996353 18.28525038996353   9.52729419772475  9.52729419772475   0.00005066603825 -0.00010163342313   0.00002727077274  0.00005473039374
-6.78400000000000  0.00113173887682  -20.72190479785883   18.28525055585628 18.28525055585628   9.52729428414572  9.52729428414572   0.00005089454749 -0.00010209180071   0.00002739376683  0.00005497723365
-6.77950000000000  0.00113684317783  -20.72190466508081   18.28525072324872 18.28525072324872   9.52729437134781  9.52729437134781   0.00005112408731 -0.00010255224559   0.00002751731563  0.00005522518683
-6.77500000000000  0.00114197049995  -20.72190453106863   18.28525089215441 18.28525089215441   9.52729445933807  9.52729445933807   0.00005135466237 -0.00010301476710   0.00002764142165  0.00005547425827
-6.77050000000000  0.00114712094701  -20.72190439581128   18.28525106258700 18.28525106258700   9.52729454812363  9.52729454812363   0.00005158627733 -0.00010347937459   0.00002776608738  0.00005572445304
-6.76600000000000  0.00115229462332  -20.72190425929763   18.28525123456033 18.28525123456033   9.52729463771166  9.52729463771166   0.00005181893688 -0.00010394607748   0.00002789131537  0.00005597577620
-6.76150000000000  0.00115749163362  -20.72190412151650   18.28525140808831 18.28525140808831   9.52729472810942  9.52729472810942   0.00005205264574 -0.00010441488521   0.00002801710813  0.00005622823284
-6.75700000000000  0.00116271208318  -20.72190398245657   18.28525158318499 18.28525158318499   9.52729481932423  9.52729481932423   0.00005228740863 -0.00010488580729   0.00002814346823  0.00005648182806
-6.75250000000000  0.00116795607769  -20.72190384210644   18.28525175986456 18.28525175986456   9.52729491136348  9.52729491136348   0.00005252323030 -0.00010535885324   0.00002827039821  0.00005673656701
-6.74800000000000  0.00117322372335  -20.72190370045457   18.28525193814131 18.28525193814131   9.52729500423461  9.52729500423461   0.00005276011555 -0.00010583403264   0.00002839790065  0.00005699245483
-6.74350000000000  0.00117851512684  -20.72190355748936   18.28525211802970 18.28525211802970   9.52729509794514  9.52729509794514   0.00005299806915 -0.00010631135512   0.00002852597813  0.00005724949672
-6.73900000000000  0.00118383039529  -20.72190341319907   18.28525229954429 18.28525229954429   9.52729519250265  9.52729519250265   0.00005323709593 -0.00010679083033   0.00002865463325  0.00005750769788
-6.73450000000000  0.00118916963635  -20.72190326757188   18.28525248269978 18.28525248269978   9.52729528791480  9.52729528791480   0.00005347720073 -0.00010727246799   0.00002878386860  0.00005776706353
-6.73000000000000  0.00119453295814  -20.72190312059584   18.28525266751100 18.28525266751100   9.52729538418930  9.52729538418930   0.00005371838840 -0.00010775627786   0.00002891368681  0.00005802759892
-6.72550000000000  0.00119992046926  -20.72190297225891   18.28525285399292 18.28525285399292   9.52729548133395  9.52729548133395   0.00005396066384 -0.00010824226971   0.00002904409050  0.00005828930934
-6.72100000000000  0.00120533227881  -20.72190282254892   18.28525304216064 18.28525304216064   9.52729557935663  9.52729557935663   0.00005420403195 -0.00010873045341   0.00002917508232  0.00005855220008
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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 1.71200000000000  5.54003046587784   0.00000000010278
 1.71650000000000  5.56501678001671   0.00000000009755
 1.72100000000000  5.59011578593555   0.00000000009257
 1.72550000000000  5.61532799189007   0.00000000008782
 1.73000000000000  5.64065390842832   0.00000000008331
 1.73450000000000  5.66609404840096   0.00000000007901
 1.73900000000000  5.69164892697171   0.00000000007492
 1.74350000000000  5.71731906162772   0.00000000007103
 1.74800000000000  5.74310497219010   0.00000000006733
 1.75250000000000  5.76900718082442   0.00000000006381
 1.75700000000000  5.79502621205129   0.00000000006047
 1.76150000000000  5.82116259275698   0.00000000005728
 1.76600000000000  5.84741685220409   0.00000000005426
 1.77050000000000  5.87378952204228   0.00000000005139
 1.77500000000000  5.90028113631901   0.00000000004866
 1.77950000000000  5.92689223149038   0.00000000004606
 1.78400000000000  5.95362334643196   0.00000000004360
 1.78850000000000  5.98047502244976   0.00000000004126
 1.79300000000000  6.00744780329112   0.00000000003904
 1.79750000000000  6.03454223515579   0.00000000003693
 1.80200000000000  6.06175886670693   0.00000000003493
 1.80650000000000  6.08909824908226   0.00000000003303
 1.81100000000000  6.11656093590521   0.00000000003123
 1.81550000000000  6.14414748329613   0.00000000002952
 1.82000000000000  6.17185844988355   0.00000000002790
 1.82450000000000  6.19969439681548   0.00000000002636
 1.82900000000000  6.22765588777080   0.00000000002490
 1.83350000000000  6.25574348897065   0.00000000002352
 1.83800000000000  6.28395776918993   0.00000000002221
 1.84250000000000  6.31229929976877   0.00000000002097
 1.84700000000000  6.34076865462414   0.00000000001979
 1.85150000000000  6.36936641026143   0.00000000001868
 1.85600000000000  6.39809314578619   0.00000000001763
 1.86050000000000  6.42694944291579   0.00000000001663
 1.86500000000000  6.45593588599122   0.00000000001568
 1.86950000000000  6.48505306198896   0.00000000001479
 1.87400000000000  6.51430156053281   0.00000000001394
 1.87850000000000  6.54368197390586   0.00000000001314
 1.88300000000000  6.57319489706250   0.00000000001239
 1.88750000000000  6.60284092764042   0.00000000001167
 1.89200000000000  6.63262066597276   0.00000000001099
 1.89650000000000  6.66253471510023   0.00000000001035
 1.90100000000000  6.69258368078336   0.00000000000975
 1.90550000000000  6.72276817151472   0.00000000000918
 1.91000000000000  6.75308879853128   0.00000000000864
 1.91450000000000  6.78354617582678   0.00000000000813
 1.91900000000000  6.81414092016415   0.00000000000765
 1.92350000000000  6.84487365108800   0.00000000000719
 1.92800000000000  6.87574499093719   0.00000000000676
 1.93250000000000  6.90675556485740   0.00000000000636
 1.93700000000000  6.93790600081382   0.00000000000598
 1.94150000000000  6.96919692960383   0.00000000000562
 1.94600000000000  7.00062898486982   0.00000000000528
 1.95050000000000  7.03220280311198   0.00000000000496
 1.95500000000000  7.06391902370121   0.00000000000466
 1.95950000000000  7.09577828889205   0.00000000000437
 1.96400000000000  7.12778124383572   0.00000000000410
 1.96850000000000  7.15992853659314   0.00000000000385
 1.97300000000000  7.19222081814811   0.00000000000361
 1.97750000000000  7.22465874242041   0.00000000000339
 1.98200000000000  7.25724296627912   0.00000000000318
 1.98650000000000  7.28997414955590   0.00000000000298
 1.99100000000000  7.32285295505831   0.00000000000279
 1.99550000000000  7.35588004858331   0.00000000000262
density.PCC>