File: Mn_CA13.vps

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***************************************************
                    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>

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2.88479959919840e+00 1.78999800657063e+01  -8.37989760096669e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  3.53802015744795e-15 3.18109795488947e-15  6.76159293756451e-15 6.08706773244393e-15  9.28710478598320e-15 8.36723012219081e-15  1.12259410898900e-14 1.01185639273567e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.90724248496994e+00 1.83062491464900e+01  -8.19392322331183e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  2.11982889966558e-15 1.90135078279521e-15  4.05125450824636e-15 3.63825671487068e-15  5.56443214831848e-15 5.00111589047479e-15  6.72609913342649e-15 6.04789279994502e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.92968537074148e+00 1.87217391630175e+01  -8.01207615968749e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.25193238703381e-15 1.12011458108602e-15  2.39259721700883e-15 2.14335220625476e-15  3.28625240404614e-15 2.94623321373277e-15  3.97231179121793e-15 3.56290536356047e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95212825651303e+00 1.91466593993816e+01  -7.83426481294787e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  7.27840910382932e-16 6.49550696223929e-16  1.39099375838349e-15 1.24292276975554e-15  1.91054162752367e-15 1.70851077786912e-15  2.30939870033316e-15 2.06611689217272e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97457114228457e+00 1.95812238897169e+01  -7.66039961875548e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  4.15846951733100e-16 3.70151425818521e-16  7.94734819052597e-16 7.08289034265655e-16  1.09157495859913e-15 9.73607916758591e-16  1.31945923257308e-15 1.17739249198061e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99701402805611e+00 2.00256515260100e+01  -7.49039300046715e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  2.32963055412209e-16 2.06812115029218e-16  4.45221134585159e-16 3.95737373928000e-16  6.11514973029175e-16 5.43977135722695e-16  7.39178807996722e-16 6.57836264640519e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01945691382766e+00 2.04801661683561e+01  -7.32415932502132e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.27563687850339e-16 1.12935918023306e-16  2.43789942271301e-16 2.16104185238063e-16  3.34847536118152e-16 2.97054924364858e-16  4.04752481054690e-16 3.59231094373889e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.04189979959920e+00 2.09449967577184e+01  -7.16161485980422e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  6.79614229564184e-17 6.00006558134439e-17  1.29882662197158e-16 1.14811948794224e-16  1.78394928883832e-16 1.57819501376778e-16  2.15637812040374e-16 1.90852490664897e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06434268537074e+00 2.14203774312466e+01  -7.00267773047342e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  3.49811082620760e-17 3.07955029960275e-17  6.68532127446979e-17 5.89275511220453e-17  9.18234499500035e-17 8.10012967452769e-17  1.10993109283385e-16 9.79555700844391e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.08678557114228e+00 2.19065476402127e+01  -6.84726787971732e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.71939031761765e-17 1.50924339325244e-17  3.28596698041859e-17 2.88795468667583e-17  4.51330328255912e-17 3.96975727112688e-17  5.45552976564664e-17 4.80066186777695e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10922845691383e+00 2.24037522706237e+01  -6.69530702692995e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  7.89869984933442e-18 6.91259910448606e-18  1.50953897005634e-17 1.32273383267011e-17  2.07336447039360e-17 1.81821836532217e-17  2.50621349232933e-17 2.19878722459806e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.13167134268537e+00 2.29122417665718e+01  -6.54671862878064e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -5.77988824340924e-18 -5.04283572321667e-18  -1.10460793681285e-17 -9.64952447178109e-18  -1.51718829022799e-17 -1.32641519942171e-17  -1.83392636241896e-17 -1.60404539352054e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15411422845691e+00 2.34322722563841e+01  -6.40142784072368e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.79970023591695e-18 -3.30477192646955e-18  -7.26169583451750e-18 -6.32371929773318e-18  -9.97400029477005e-18 -8.69252927225217e-18  -1.20562373156251e-17 -1.05119509663118e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17655711422846e+00 2.39641056816355e+01  -6.25936147924023e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.47866275359171e-18 -2.14887853315161e-18  -4.73703025908084e-18 -4.11190392286038e-18  -6.50635089616821e-18 -5.65218719102865e-18  -7.86465892773041e-18 -6.83523894415404e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -6.12044798462440e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.60534548194427e-18 -1.38717063376875e-18  -3.06801323142802e-18 -2.65436704899215e-18  -4.21394197336547e-18 -3.64866974426516e-18  -5.09367184322895e-18 -4.41236793609773e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-7.97755711422846e+00 3.43076496352363e-04  1.03894043467573e+00
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density.PCC>