openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / S_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            S_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     S_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             16
max.occupied.N           3
total.electron        16.0
valence.electron       6.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  4.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.5           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # 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  0.800         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              5
<pseudo.NandL
 0  3  0  1.4  0.0  
 1  3  1  1.5  0.0
 2  3  2  1.4 -0.1
 3  4  0  2.2 -0.4
 4  4  1  2.4  0.0
pseudo.NandL> 
Blochl.projector.num    4            # default=1 which means KB-form
local.type            Polynomial     # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.70          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             60          # default=50
<log.deri.R
 0  2.7 2.7
 1  2.7 2.7
 2  2.7 2.7
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              0.10          # default=1.0     
pcc.ratio.origin       9.00          # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # 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       40.000           # default=20.000 (Hartree)
num.of.partition     1200            # default=300
matching.point.ratio  0.70           # 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       -88.3539514455946      -88.3539514455946
 n=  2  l=  0        -7.7730125625081       -7.7730125625081
 n=  2  l=  1        -5.7313335114325       -5.7776886294965
 n=  3  l=  0        -0.6334000831419       -0.6334000831419
 n=  3  l=  1        -0.2561761340053       -0.2592493590377


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

 Eeigen =     -229.0786455913623
 Ekin   =      400.7440399229872
 EHart  =      177.3557737208828
 Exc    =      -25.4442753952490
 Eec    =     -951.7118080413246
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -399.0562697927037


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0347334647    0.0347334647
<VPS> L=0, dif of log deris for semi local    =    0.1638375317    0.1638375317
<VPS> L=1, dif of log deris for all electrons =    0.0435687048    0.0164974383
<VPS> L=1, dif of log deris for semi local    =    0.1583257963    0.0683080879
<VPS> L=2, dif of log deris for all electrons =    1.6417864198    1.8867392798
<VPS> L=2, dif of log deris for semi local    =   13.2781726711   15.9964010932

<project.energies
 8
 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
project.energies>

<Pseudo.Potentials
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3.03488577154309e+00 2.07986019715698e+01  -2.88480928122530e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.05833066132265e+00 2.12919839460964e+01  -2.81796192204060e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.08177555110220e+00 2.17970698694327e+01  -2.75266356279260e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10522044088176e+00 2.23141373812672e+01  -2.68887830975288e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.12866533066132e+00 2.28434707074242e+01  -2.62657110092960e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15211022044088e+00 2.33853608160996e+01  -2.56570768679435e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17555511022044e+00 2.39401055778021e+01  -2.50625461145554e-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  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  -2.44817919426814e-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  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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2.33153907815631e+00 1.02937722675928e+01  1.91367392590649e-13
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2.58943286573146e+00 1.33222139762250e+01  1.35905437762523e-15
2.61287775551102e+00 1.36382419595309e+01  8.17754673042105e-16
2.63632264529058e+00 1.39617667212558e+01  4.86826924850798e-16
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2.68321242484970e+00 1.46320221493697e+01  1.66933162556159e-16
2.70665731462926e+00 1.49791212471476e+01  9.61027856342546e-17
2.73010220440882e+00 1.53344541886449e+01  5.46824996273939e-17
2.75354709418838e+00 1.56982162961281e+01  3.07440268167067e-17
2.77699198396794e+00 1.60706075252750e+01  1.70746224914884e-17
2.80043687374750e+00 1.64518325750884e+01  9.36470507375615e-18
2.82388176352705e+00 1.68421010004169e+01  5.07061769704055e-18
2.84732665330661e+00 1.72416273271441e+01  2.70969115241799e-18
2.87077154308617e+00 1.76506311701114e+01  1.42868745755112e-18
2.89421643286573e+00 1.80693373538373e+01  7.42983389905290e-19
2.91766132264529e+00 1.84979760361011e+01  3.80923850597472e-19
2.94110621242485e+00 1.89367828344577e+01  1.92490926232149e-19
2.96455110220441e+00 1.93859989557536e+01  9.58408158133677e-20
2.98799599198397e+00 1.98458713287157e+01  4.70007059665815e-20
3.01144088176353e+00 2.03166527396850e+01  2.26941249434271e-20
3.03488577154309e+00 2.07986019715698e+01  1.07848718692743e-20
3.05833066132265e+00 2.12919839460964e+01  5.04244958249147e-21
3.08177555110220e+00 2.17970698694327e+01  2.31856794768646e-21
3.10522044088176e+00 2.23141373812672e+01  1.04801654692802e-21
3.12866533066132e+00 2.28434707074242e+01  4.65469315077204e-22
3.15211022044088e+00 2.33853608160996e+01  2.03032939845534e-22
3.17555511022044e+00 2.39401055778021e+01  8.69190917253967e-23
3.19900000000000e+00 2.45080099290896e+01  3.64858450386611e-23
density.PCC>