openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Mn_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Mn_PBE13
Log.print              OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Mn_PBE13      # default=null

#
# Calculation type
#

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


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -236.0356643881078     -236.0356643881078
 n=  2  l=  0       -27.3034246512721      -27.3034246512721
 n=  2  l=  1       -23.0038314846741      -23.3866099338953
 n=  3  l=  0        -3.1512769369577       -3.1512769369577
 n=  3  l=  1        -1.9880393735279       -2.0346527815992
 n=  3  l=  2        -0.2462842232339       -0.2506046349687
 n=  4  l=  0        -0.1876272926935       -0.1876272926935


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

 Eeigen =     -685.8376094046580
 Ekin   =     1173.6481629676898
 EHart  =      488.0157728635705
 Exc    =      -51.9683529832250
 Eec    =    -2768.2757992447018
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1158.5802163966666


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.0663932918    2.0663932918
<VPS> L=0, dif of log deris for semi local    =   12.1212018095   12.1212018095
<VPS> L=1, dif of log deris for all electrons =    7.6881407433    0.0276805544
<VPS> L=1, dif of log deris for semi local    =  193.7615499339    5.6514606608
<VPS> L=2, dif of log deris for all electrons =    4.4705736100    1.0619280145
<VPS> L=2, dif of log deris for semi local    =    7.7307822797    7.8258302185
<VPS> L=3, dif of log deris for all electrons =   46.1169088613   83.3820704107
<VPS> L=3, dif of log deris for semi local    =  154.1696595623  135.9629290034

<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
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-7.97755711422846e+00 3.43076496352363e-04  -2.74973412901995e+01   3.77622370176123e+00 3.77622370176123e+00  1.81978284248363e+01 1.81978284248363e+01  -5.27957596866158e-02 -6.07838860776416e-02  4.83674279921436e-03 2.26437250752425e-03  -7.75932447449445e-05 -7.79585274642853e-05  1.61011618225555e-04 1.61632041353030e-04  -2.52696706361403e-04 -2.53560292719914e-04  3.42133287474634e-04 3.43235713823768e-04  -2.99726989701943e-09 -2.98060157474052e-09  3.33554305443074e-08 6.28923431512261e-08  -3.66419409254899e-08 -6.46674909346088e-08  3.53963411594841e-08 3.53326244108626e-08
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2.72769939879759e+00 1.52976527071845e+01  -9.80542589483211e-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  1.18406999069550e-13 1.08052389035329e-13  2.25267048502076e-13 2.05826786472881e-13  3.07248966768340e-13 2.80962546356049e-13  3.70934158306725e-13 3.39349287924879e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75014228456914e+00 1.56448577476753e+01  -9.58781488508076e-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  7.68911600020716e-14 7.00208268639321e-14  1.46283959495264e-13 1.33381241237509e-13  1.99521393146334e-13 1.82071215143824e-13  2.40877294577461e-13 2.19907378702273e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77258517034068e+00 1.59999431697153e+01  -9.37503329858097e-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  4.94607801117424e-14 4.49453156132992e-14  9.40981869603844e-14 8.56154125663641e-14  1.28343540856239e-13 1.16868774330935e-13  1.54946015333804e-13 1.41155238342142e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.86235671342685e+00 1.75027272811982e+01  -8.57009296874405e-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  7.64616231131688e-15 6.88550773275076e-15  1.45466773405415e-14 1.31160628439257e-14  1.98406805857416e-14 1.79039980937882e-14  2.39531678962131e-14 2.16246223149782e-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
2.88479959919840e+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  4.66263212750777e-15 4.18873503828968e-15  8.87056831030215e-15 7.97903569542948e-15  1.20988531082929e-14 1.08917318786090e-14  1.46066491193069e-14 1.31551392484844e-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  2.80827604937451e-15 2.51667169586012e-15  5.34269139017265e-15 4.79395643452764e-15  7.28706843119667e-15 6.54395970767475e-15  8.79749928788771e-15 7.90385790683021e-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  1.66918220379844e-15 1.49210966462569e-15  3.17558716805158e-15 2.84228917813338e-15  4.33128535848067e-15 3.87984874404649e-15  5.22905475539510e-15 4.68611888271271e-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  9.78068737658943e-16 8.72069775940240e-16  1.86075703724186e-15 1.66118787713712e-15  2.53794630149850e-15 2.26759393310487e-15  3.06400042282680e-15 2.73882190870418e-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  5.64235784123441e-16 5.01766185322486e-16  1.07344777045668e-15 9.55804142134931e-16  1.46410989911314e-15 1.30471435719472e-15  1.76758402859061e-15 1.57584663300309e-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  3.19908826461828e-16 2.83726131329385e-16  6.08620413892295e-16 5.40464103502469e-16  8.30116934501855e-16 7.37757082363737e-16  1.00217984703806e-15 8.91070146790325e-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  1.77850795754205e-16 1.57301942018970e-16  3.38357731817925e-16 2.99641251456470e-16  4.61496980107574e-16 4.09023381852490e-16  5.57154002726299e-16 4.94022400472492e-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  9.66363034130065e-17 8.52306639196921e-17  1.83848715954363e-16 1.62354148137456e-16  2.50757169753558e-16 2.21620495825355e-16  3.02732990304254e-16 2.67675380359607e-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  5.10768983245699e-17 4.49188638650097e-17  9.71728205600560e-17 8.55650248646008e-17  1.32537131579262e-16 1.16799992181567e-16  1.60008833247674e-16 1.41072161264276e-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
3.08678557114228e+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  2.60696749924598e-17 2.28590983545675e-17  4.95970572416913e-17 4.35438288207511e-17  6.76470196390989e-17 5.94392261706411e-17  8.16685901849191e-17 7.17912727705161e-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  1.26936260254972e-17 1.10968049901108e-17  2.41493803332363e-17 2.11380768141181e-17  3.29381156135238e-17 2.88543971091425e-17  3.97653803444577e-17 3.48506201485191e-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  5.76416500855069e-18 5.02349217025523e-18  1.09662135003213e-17 9.56914746721322e-18  1.49571708716196e-17 1.30623037952548e-17  1.80574260985759e-17 1.57767769694916e-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  -4.22265482844575e-18 -3.66841727873207e-18  -8.03351991305933e-18 -6.98789302646137e-18  -1.09571758745781e-17 -9.53877886025305e-18  -1.32283300904030e-17 -1.15210294390447e-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  -2.77236269142101e-18 -2.40066792385511e-18  -5.27436690722801e-18 -4.57298321574540e-18  -7.19387845616974e-18 -6.24232160704614e-18  -8.68499328095785e-18 -7.53953646025252e-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  -1.80745937505494e-18 -1.55992520476623e-18  -3.43865683356253e-18 -2.97146960991323e-18  -4.69009451718591e-18 -4.05618566165816e-18  -5.66223624950256e-18 -4.89910030448799e-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  1.03959499190341e+00
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density.PCC>