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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Mn_CA13
Log.print              OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Mn_CA13      # default=null

#
# Calculation type
#

eq.type              dirac           # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               LDA            # LDA|GGA

#
# Atom
#

AtomSpecies             25
max.occupied.N           4
total.electron        25.0
valence.electron      15.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  5.0
 4   2.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             60           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.500         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-12        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  3  0  0.80  0.0 
 1  3  1  0.70  0.0 
 2  3  2  0.80  0.0 
 3  4  0  1.60  0.0 
 4  4  1  1.80  0.0 
 5  4  3  1.20  0.0 
pseudo.NandL> 
Blochl.projector.num    4            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          2            # default=0
local.cutoff           1.20          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # default=3.0
log.deri.RadF.calc       on          # ON|OFF
log.deri.MinE          -3.0          # default=-3.0 (Hartree)
log.deri.MaxE           3.0          # default= 2.0 (Hartree) 
log.deri.num             60          # default=50
<log.deri.R
 0  2.9 2.9
 1  2.9 2.9
 2  2.9 2.9
 3  2.9 2.9
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc         on           # ON|OFF
pcc.ratio              0.05          # default=1.0     
pcc.ratio.origin       8.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                 5            # default=7 
radial.cutoff.pao      7.0           # default=5.0 (Bohr)
height.of.wall    20000.0            # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       20.000           # default=20.000 (Hartree)
num.of.partition      1200           # default=300
matching.point.ratio  0.67           # default=0.67












*****************************************************
    SCF history in all electron calculations      
*****************************************************

 SCF=   1  Eeigen=-690.6555717110896 (Hartree)  NormRD=  3.9386170040236
 SCF=   2  Eeigen=-689.7705195928565 (Hartree)  NormRD=  3.7096196269253
 SCF=   3  Eeigen=-689.5841621971310 (Hartree)  NormRD=  3.5747456800589
 SCF=   4  Eeigen=-687.3227110288433 (Hartree)  NormRD=  0.8156071475294
 SCF=   5  Eeigen=-687.6214771208026 (Hartree)  NormRD=  0.3603008321183
 SCF=   6  Eeigen=-684.1164305128185 (Hartree)  NormRD=  0.0654109938578
 SCF=   7  Eeigen=-685.2423602677337 (Hartree)  NormRD=  0.0165380355813
 SCF=   8  Eeigen=-684.5512812997963 (Hartree)  NormRD=  0.0033733623101
 SCF=   9  Eeigen=-684.7927271937494 (Hartree)  NormRD=  0.0008524680247
 SCF=  10  Eeigen=-684.6555940292189 (Hartree)  NormRD=  0.0001847748230
 SCF=  11  Eeigen=-684.7059550798639 (Hartree)  NormRD=  0.0000465467096
 SCF=  12  Eeigen=-684.6785405178873 (Hartree)  NormRD=  0.0000104543822
 SCF=  13  Eeigen=-684.6889552521330 (Hartree)  NormRD=  0.0000026245569
 SCF=  14  Eeigen=-684.6834493433503 (Hartree)  NormRD=  0.0000006030891
 SCF=  15  Eeigen=-684.6855922876065 (Hartree)  NormRD=  0.0000001509125
 SCF=  16  Eeigen=-684.6844825686618 (Hartree)  NormRD=  0.0000000352235
 SCF=  17  Eeigen=-684.6849217752156 (Hartree)  NormRD=  0.0000000087883
 SCF=  18  Eeigen=-684.6846974261733 (Hartree)  NormRD=  0.0000000020743
 SCF=  19  Eeigen=-684.6847871427901 (Hartree)  NormRD=  0.0000000005162
 SCF=  20  Eeigen=-684.6847416599674 (Hartree)  NormRD=  0.0000000001229
 SCF=  21  Eeigen=-684.6847510927224 (Hartree)  NormRD=  0.0000000000670
 SCF=  22  Eeigen=-684.6847513506397 (Hartree)  NormRD=  0.0000000000628
 SCF=  23  Eeigen=-684.6847513661493 (Hartree)  NormRD=  0.0000000000625
 SCF=  24  Eeigen=-684.6847513733929 (Hartree)  NormRD=  0.0000000000624
 SCF=  25  Eeigen=-684.6847513806129 (Hartree)  NormRD=  0.0000000000623
 SCF=  26  Eeigen=-684.6847513878082 (Hartree)  NormRD=  0.0000000000622
 SCF=  27  Eeigen=-684.6847513949808 (Hartree)  NormRD=  0.0000000000620
 SCF=  28  Eeigen=-684.6847514021310 (Hartree)  NormRD=  0.0000000000619
 SCF=  29  Eeigen=-684.6847514092541 (Hartree)  NormRD=  0.0000000000618
 SCF=  30  Eeigen=-684.6847514163562 (Hartree)  NormRD=  0.0000000000617
 SCF=  31  Eeigen=-684.6847514234345 (Hartree)  NormRD=  0.0000000000615
 SCF=  32  Eeigen=-684.6847514304916 (Hartree)  NormRD=  0.0000000000614
 SCF=  33  Eeigen=-684.6847514375213 (Hartree)  NormRD=  0.0000000000613
 SCF=  34  Eeigen=-684.6847514445312 (Hartree)  NormRD=  0.0000000000612
 SCF=  35  Eeigen=-684.6847514515161 (Hartree)  NormRD=  0.0000000000610
 SCF=  36  Eeigen=-684.6847514584796 (Hartree)  NormRD=  0.0000000000609
 SCF=  37  Eeigen=-684.6847514654188 (Hartree)  NormRD=  0.0000000000608
 SCF=  38  Eeigen=-684.6847514723352 (Hartree)  NormRD=  0.0000000000607
 SCF=  39  Eeigen=-684.6847514792307 (Hartree)  NormRD=  0.0000000000606
 SCF=  40  Eeigen=-684.6847514861007 (Hartree)  NormRD=  0.0000000000604
 SCF=  41  Eeigen=-684.6847514929505 (Hartree)  NormRD=  0.0000000000603
 SCF=  42  Eeigen=-684.6847514997758 (Hartree)  NormRD=  0.0000000000602
 SCF=  43  Eeigen=-684.6847515065799 (Hartree)  NormRD=  0.0000000000601
 SCF=  44  Eeigen=-684.6847515133611 (Hartree)  NormRD=  0.0000000000599
 SCF=  45  Eeigen=-684.6847515201176 (Hartree)  NormRD=  0.0000000000598
 SCF=  46  Eeigen=-684.6847515268540 (Hartree)  NormRD=  0.0000000000597
 SCF=  47  Eeigen=-684.6847515335685 (Hartree)  NormRD=  0.0000000000596
 SCF=  48  Eeigen=-684.6847515402607 (Hartree)  NormRD=  0.0000000000595
 SCF=  49  Eeigen=-684.6847515469298 (Hartree)  NormRD=  0.0000000000593
 SCF=  50  Eeigen=-684.6847515535777 (Hartree)  NormRD=  0.0000000000592
 SCF=  51  Eeigen=-684.6847515602033 (Hartree)  NormRD=  0.0000000000591
 SCF=  52  Eeigen=-684.6847515668079 (Hartree)  NormRD=  0.0000000000590
 SCF=  53  Eeigen=-684.6847515733878 (Hartree)  NormRD=  0.0000000000589
 SCF=  54  Eeigen=-684.6847515799483 (Hartree)  NormRD=  0.0000000000587
 SCF=  55  Eeigen=-684.6847515864868 (Hartree)  NormRD=  0.0000000000586
 SCF=  56  Eeigen=-684.6847515930036 (Hartree)  NormRD=  0.0000000000585
 SCF=  57  Eeigen=-684.6847515994983 (Hartree)  NormRD=  0.0000000000584
 SCF=  58  Eeigen=-684.6847516059709 (Hartree)  NormRD=  0.0000000000583
 SCF=  59  Eeigen=-684.6847516124228 (Hartree)  NormRD=  0.0000000000582
 SCF=  60  Eeigen=-684.6847516188557 (Hartree)  NormRD=  0.0000000000000

*****************************************************
 Eigenvalues (Hartree) in the all electron calculation
*****************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -235.5584006466376     -235.5584006466376
 n=  2  l=  0       -27.2461769006538      -27.2461769006538
 n=  2  l=  1       -22.9902412479163      -23.3721509437745
 n=  3  l=  0        -3.1346375348726       -3.1346375348726
 n=  3  l=  1        -1.9840161883565       -2.0310282293279
 n=  3  l=  2        -0.2548841427101       -0.2592370112854
 n=  4  l=  0        -0.1943543707065       -0.1943543707065


*****************************************************
 Energies (Hartree) in the all electron calculation 
*****************************************************

 Eeigen =     -684.6847516188557
 Ekin   =     1171.1641804188023
 EHart  =      487.8708251535871
 Exc    =      -49.7884659592382
 Eec    =    -2765.6881320532448
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1156.4415924400935


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.6555787866    0.6555787866
<VPS> L=0, dif of log deris for semi local    =    5.9217851896    5.9217851896
<VPS> L=1, dif of log deris for all electrons =    0.1016498231    0.0027171535
<VPS> L=1, dif of log deris for semi local    =    6.6636006640    1.3730883630
<VPS> L=2, dif of log deris for all electrons =   21.8520716027   95.2790365369
<VPS> L=2, dif of log deris for semi local    =  143.5035619414  572.0402856689
<VPS> L=3, dif of log deris for all electrons =    0.0447583536    0.0806718934
<VPS> L=3, dif of log deris for semi local    =    0.0464319192    0.0460162346

<project.energies
12
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3    1.00000000000000e+00   1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.74973412901995e+01   3.68484925490855e+00 3.68484925490855e+00  1.81901459128477e+01 1.81901459128477e+01  -5.20712419936811e-02 -6.10685864864270e-02  5.68429478961062e-03 3.16018873250382e-03  -7.46538510718987e-05 -7.50005039342308e-05  1.54659479757450e-04 1.55248238815032e-04  -2.46535347577961e-04 -2.47370455777886e-04  3.48752689293620e-04 3.49834711065955e-04  -2.79994381452679e-09 -2.78493245509045e-09  2.72740708202736e-08 4.03813593470413e-08  -3.07274112411286e-08 -4.27555935872698e-08  3.25846322753468e-08 3.25294554549689e-08
-7.97755711422846e+00 3.43076496352363e-04  -2.74973412901995e+01   3.68483843232292e+00 3.68483843232292e+00  1.81901463985865e+01 1.81901463985865e+01  -5.32530695886877e-02 -6.24546212846744e-02  5.81331012987661e-03 3.23191561022189e-03  -7.80810859139255e-05 -7.84436530302702e-05  1.61759640460425e-04 1.62375428460684e-04  -2.57853376674687e-04 -2.58726823291548e-04  3.64763345910212e-04 3.65895041485115e-04  -2.99495136602275e-09 -2.97889451116276e-09  2.91736263977408e-08 4.31937974667854e-08  -3.28674813854647e-08 -4.57333898385222e-08  3.48540514537617e-08 3.47950317390755e-08
-7.95511422845691e+00 3.50863173896134e-04  -2.74973412901995e+01   3.68482711277837e+00 3.68482711277837e+00  1.81901469067306e+01 1.81901469067306e+01  -5.44617197236432e-02 -6.38721132885001e-02  5.94525375513070e-03 3.30527053348745e-03  -8.16656593162157e-05 -8.20448712825566e-05  1.69185757519662e-04 1.69829815314558e-04  -2.69690997263623e-04 -2.70604542347529e-04  3.81509024461427e-04 3.82692674276639e-04  -3.20354059669729e-09 -3.18636543085709e-09  3.12054801690487e-08 4.62021132374138e-08  -3.51566008189504e-08 -4.89185804227998e-08  3.72815285929760e-08 3.72183983385285e-08
-7.93267134268537e+00 3.58826582716501e-04  -2.74973412901995e+01   3.68481527346340e+00 3.68481527346340e+00  1.81901474383060e+01 1.81901474383060e+01  -5.56978011131403e-02 -6.53217763934374e-02  6.08019213260549e-03 3.38029045954430e-03  -8.54147944146116e-05 -8.58114153672565e-05  1.76952795014408e-04 1.77626420421122e-04  -2.82072062864545e-04 -2.83027547266232e-04  3.99023468483782e-04 4.00261457667683e-04  -3.42665742867043e-09 -3.40828606491426e-09  3.33788462911967e-08 4.94199489270598e-08  -3.76051503597844e-08 -5.23256097089889e-08  3.98780719262375e-08 3.98105448459397e-08
-7.91022845691383e+00 3.66970734016439e-04  -2.74973412901995e+01   3.68480289051916e+00 3.68480289051916e+00  1.81901479943863e+01 1.81901479943863e+01  -5.69619362829077e-02 -6.68043406926896e-02  6.21819323846706e-03 3.45701318486622e-03  -8.93360459452962e-05 -8.97508751006441e-05  1.85076403995934e-04 1.85780954412018e-04  -2.95021522065782e-04 -2.96020871145996e-04  4.17341970612684e-04 4.18636793790402e-04  -3.66531366459229e-09 -3.64566279139943e-09  3.57035806579670e-08 5.28618969445266e-08  -4.02242338171490e-08 -5.59699280703838e-08  4.26554563739465e-08 4.25832262428166e-08
-7.88778557114228e+00 3.75299730039682e-04  -2.74973412901995e+01   3.68478993899128e+00 3.68478993899128e+00  1.81901485760942e+01 1.81901485760942e+01  -5.82547618829529e-02 -6.83205528443920e-02  6.35932659208761e-03 3.53547736423423e-03  -9.34373154678276e-05 -9.38711887328229e-05  1.93572954024870e-04 1.94309849163460e-04  -3.08565468796296e-04 -3.09610696305469e-04  4.36501443697888e-04 4.37855710018072e-04  -3.92059157601311e-09 -3.89957207947244e-09  3.81902255947883e-08 5.65435660134731e-08  -4.30257283451575e-08 -5.98680619495950e-08  4.56262769407435e-08 4.55490162062313e-08
-7.86534268537074e+00 3.83817766137036e-04  -2.74973412901995e+01   3.68477639278014e+00 3.68477639278014e+00  1.81901491846039e+01 1.81901491846039e+01  -5.95769290077958e-02 -6.98711764471783e-02  6.50366329109677e-03 3.61572253024921e-03  -9.77268672870201e-05 -9.81806589435389e-05  2.02459566156334e-04 2.03230290906926e-04  -3.22731194905604e-04 -3.23824407041629e-04  4.56540495183661e-04 4.57956933575996e-04  -4.19364881131822e-09 -4.17116537100983e-09  4.08500576664455e-08 6.04816519554054e-08  -4.60223383037824e-08 -6.40376888032380e-08  4.88040058315041e-08 4.87213641280981e-08
-7.84289979959920e+00 3.92529132879600e-04  -2.74973412901995e+01   3.68476222458765e+00 3.68476222458765e+00  1.81901498211438e+01 1.81901498211438e+01  -6.09291035239352e-02 -7.14569924242489e-02  6.65127604723142e-03 3.69778911328935e-03  -1.02213345105752e-04 -1.02687969572314e-04  2.11754147439306e-04 2.12560254859859e-04  -3.37547245157481e-04 -3.38690644809781e-04  4.77499504903505e-04 4.78980969577601e-04  -4.48572364548454e-09 -4.46167430221584e-09  4.36951388144286e-08 6.46940134024567e-08  -4.92276528710067e-08 -6.84977172662584e-08  5.22030535452399e-08 5.21146561056256e-08
-7.82045691382766e+00 4.01438218219943e-04  -2.74973412901995e+01   3.68474740586263e+00 3.68474740586263e+00  1.81901504869985e+01 1.81901504869985e+01  -6.23119664047304e-02 -7.30787994161239e-02  6.80223922299994e-03 3.78171846192269e-03  -1.06905789442253e-04 -1.07402203116610e-04  2.21475426999766e-04 2.22318541446171e-04  -3.53043474748249e-04 -3.54239365936666e-04  4.99420706446153e-04 5.00970182642863e-04  -4.79814059546546e-09 -4.77241628890136e-09  4.67383710558208e-08 6.91997527832988e-08  -5.26562076674631e-08 -7.32683728994213e-08  5.58388342239575e-08 5.57442801795137e-08
-7.79801402805611e+00 4.10549509702336e-04  -2.74973412901995e+01   3.68473190674316e+00 3.68473190674316e+00  1.81901511835119e+01 1.81901511835119e+01  -6.37262140728582e-02 -7.47374141822790e-02  6.95662886918120e-03 3.86755286378593e-03  -1.11813655846973e-04 -1.12332859033282e-04  2.31642993780295e-04 2.32524814179503e-04  -3.69251109465556e-04 -3.70501901983022e-04  5.22348272256839e-04 5.23968882263614e-04  -5.13231642666852e-09 -5.10480050075924e-09  4.99935549917707e-08 7.40193029494398e-08  -5.63235506730083e-08 -7.83712899088149e-08  5.97278355528030e-08 5.96266961157396e-08
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.16662725450902e+00 8.72879433632228e+00  1.72260396014329e-11
2.18907014028056e+00 8.92690848160906e+00  1.29529638276529e-11
2.21151302605210e+00 9.12951914875790e+00  9.67807558268946e-12
2.23395591182365e+00 9.33672839362568e+00  7.18458560799901e-12
2.25639879759519e+00 9.54864058839247e+00  5.29862570138863e-12
2.27884168336673e+00 9.76536247413426e+00  3.88175971468833e-12
2.30128456913828e+00 9.98700321458890e+00  2.82456823479150e-12
2.32372745490982e+00 1.02136744511423e+01  2.04120476125456e-12
2.34617034068136e+00 1.04454903590628e+01  1.46481930117433e-12
2.36861322645291e+00 1.06825677050114e+01  1.04374678350830e-12
2.39105611222445e+00 1.09250259058582e+01  7.38361655045718e-13
2.41349899799599e+00 1.11729870888327e+01  5.18506031788140e-13
2.43594188376753e+00 1.14265761530398e+01  3.61406051649626e-13
2.45838476953908e+00 1.16859208323724e+01  2.49999145648303e-13
2.48082765531062e+00 1.19511517598512e+01  1.71603418146644e-13
2.50327054108216e+00 1.22224025334252e+01  1.16868804928205e-13
2.52571342685371e+00 1.24998097832655e+01  7.89578902490047e-14
2.54815631262525e+00 1.27835132405865e+01  5.29119418741373e-14
2.57059919839679e+00 1.30736558080293e+01  3.51647832117696e-14
2.59304208416834e+00 1.33703836316422e+01  2.31734618210609e-14
2.61548496993988e+00 1.36738461744950e+01  1.51402483626675e-14
2.63792785571142e+00 1.39841962919643e+01  9.80532908391316e-15
2.66037074148297e+00 1.43015903087275e+01  6.29367136698337e-15
2.68281362725451e+00 1.46261880975040e+01  4.00296527453189e-15
2.70525651302605e+00 1.49581531595840e+01  2.52241219409353e-15
2.72769939879759e+00 1.52976527071845e+01  1.57443515652574e-15
2.75014228456914e+00 1.56448577476753e+01  9.73247648493236e-16
2.77258517034068e+00 1.59999431697153e+01  5.95695751547797e-16
2.79502805611222e+00 1.63630878313457e+01  3.60942619167305e-16
2.81747094188377e+00 1.67344746500808e+01  2.16456959966130e-16
2.83991382765531e+00 1.71142906950446e+01  1.28448510820004e-16
2.86235671342685e+00 1.75027272811982e+01  7.54071090212655e-17
2.88479959919840e+00 1.78999800657063e+01  4.37844510642082e-17
2.90724248496994e+00 1.83062491464900e+01  2.51389846692836e-17
2.92968537074148e+00 1.87217391630175e+01  1.42688390662147e-17
2.95212825651303e+00 1.91466593993816e+01  8.00446938381159e-18
2.97457114228457e+00 1.95812238897169e+01  4.43676459787460e-18
2.99701402805611e+00 2.00256515260100e+01  2.42926035994747e-18
3.01945691382766e+00 2.04801661683561e+01  1.31351919672478e-18
3.04189979959920e+00 2.09449967577184e+01  7.01182730363094e-19
3.06434268537074e+00 2.14203774312466e+01  3.69430718110816e-19
3.08678557114228e+00 2.19065476402127e+01  1.92049481025638e-19
3.10922845691383e+00 2.24037522706237e+01  9.84780793964729e-20
3.13167134268537e+00 2.29122417665718e+01  4.97940037105102e-20
3.15411422845691e+00 2.34322722563841e+01  2.48196217728370e-20
3.17655711422846e+00 2.39641056816355e+01  1.21914949124916e-20
3.19900000000000e+00 2.45080099290896e+01  5.89958153496156e-21
density.PCC>