openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Mo_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Mo_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Mo_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             42
max.occupied.N           5
total.electron        42.0
valence.electron      14.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   5.0  0.0
 5   1.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             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  0.400         # 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              6
<pseudo.NandL
 0  4  0  1.10   0.0 
 1  4  1  1.20   0.0 
 2  4  2  1.60   0.0
 3  4  3  1.50   1.4
 4  5  0  2.30   0.0
 5  5  1  2.80   0.9
pseudo.NandL> 
Blochl.projector.num    3            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.60          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # 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            100          # default=50
<log.deri.R
 0  3.0 3.0
 1  2.8 2.8 
 2  2.8 2.8
 3  2.8 2.8
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              0.12          # default=1.0     
pcc.ratio.origin       7.0           # 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       60.000           # default=20.000 (Hartree)
num.of.partition     3200            # 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      -726.5782165880685     -726.5782165880685
 n=  2  l=  0      -102.5622097734909     -102.5622097734909
 n=  2  l=  1       -90.4898078726504      -94.3919905658138
 n=  3  l=  0       -17.4269278866766      -17.4269278866766
 n=  3  l=  1       -13.6788183192861      -14.3216077776472
 n=  3  l=  2        -8.0501439585486       -8.1717731327776
 n=  4  l=  0        -2.3602837101549       -2.3602837101549
 n=  4  l=  1        -1.3835436804479       -1.4760926389578
 n=  4  l=  2        -0.1404998583098       -0.1479729812726
 n=  5  l=  0        -0.1591567203342       -0.1591567203342


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

 Eeigen =    -2427.0707827571127
 Ekin   =     4206.7482564036573
 EHart  =     1661.3568235736270
 Exc    =     -119.6693096181370
 Eec    =    -9797.8958477969536
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4049.4600774378064


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    5.9630090254    5.9630090254
<VPS> L=0, dif of log deris for semi local    = 2672.6200093121 2672.6200093121
<VPS> L=1, dif of log deris for all electrons = 1635.3288895204 450668.2594054341
<VPS> L=1, dif of log deris for semi local    = 11021.3893626080 4862.3935210918
<VPS> L=2, dif of log deris for all electrons =    0.0001667236    0.0132121989
<VPS> L=2, dif of log deris for semi local    =    0.0000089327    0.0080545305
<VPS> L=3, dif of log deris for all electrons =    0.2671867926    0.2507017223
<VPS> L=3, dif of log deris for semi local    =    0.3318388873    0.3577451017

<project.energies
10
 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
 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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-8.97555310621243e+00 1.26463970795229e-04  -1.74996697321016e+01   -3.11392959150206e+00 -3.11392959150206e+00  9.26727666138940e+00 9.26727666138940e+00  1.55379432199785e-02 4.36227500914755e-03  2.90843542231431e-03 3.28305940767294e-03  -1.31629968953865e-07 -1.36450247659282e-07  5.37243147876976e-07 6.39533040209925e-07  -7.79616158833912e-07 3.55065186928062e-07  -1.54623849002863e-10 -1.54992530227907e-10  4.09975356834754e-10 4.10741081666485e-10  -8.40819468001568e-10 -8.41665330999919e-10
-8.95110621242485e+00 1.29593722538150e-04  -1.74996697321016e+01   -3.11392934688941e+00 -3.11392934688941e+00  9.26727668742368e+00 9.26727668742368e+00  1.59224786083180e-02 4.47023323923667e-03  2.98041386676629e-03 3.36430910854426e-03  -1.38225789873684e-07 -1.43287607012448e-07  5.64163761168132e-07 6.71579278209713e-07  -8.18681794418506e-07 3.72857080258276e-07  -1.66390272232858e-10 -1.66787009021875e-10  4.41173283859203e-10 4.41997278113084e-10  -9.04803373186124e-10 -9.05713603886387e-10
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-8.75553106212425e+00 1.57587285095337e-04  -1.74996697321016e+01   -3.11392689301443e+00 -3.11392689301443e+00  9.26727694870847e+00 9.26727694870847e+00  1.93618928240093e-02 5.43584800376387e-03  3.62421349465491e-03 4.09103399802370e-03  -2.04391810504665e-07 -2.11876622076952e-07  8.34218064619288e-07 9.93051319831409e-07  -1.21056896523653e-06 5.51336573442641e-07  -2.99184817129253e-10 -2.99898185893146e-10  7.93269620766897e-10 7.94751237237662e-10  -1.62691861472772e-09 -1.62855529214795e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.74996697321016e+01   -3.11392651317499e+00 -3.11392651317499e+00  9.26727698916588e+00 9.26727698916588e+00  1.98410637219064e-02 5.57037511598051e-03  3.71390612903614e-03 4.19227958259515e-03  -2.14633640418423e-07 -2.22493507000896e-07  8.76019735136402e-07 1.04281193556778e-06  -1.27122912928603e-06 5.78963391326066e-07  -3.21951907421730e-10 -3.22719561463074e-10  8.53635120676575e-10 8.55229483828872e-10  -1.75072236649990e-09 -1.75248359028495e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.73450901803607e+00 1.54021793868913e+01  5.28329231223001e-15
2.75895591182365e+00 1.57833551279168e+01  3.26776663533119e-15
2.78340280561122e+00 1.61739642706641e+01  1.99991784610740e-15
2.80784969939880e+00 1.65742402745547e+01  1.21084359716555e-15
2.83229659318637e+00 1.69844223767035e+01  7.25062485108981e-16
2.85674348697395e+00 1.74047557349061e+01  4.29306671810995e-16
2.88119038076152e+00 1.78354915741645e+01  2.51278032386910e-16
2.90563727454910e+00 1.82768873368397e+01  1.45352473964519e-16
2.93008416833667e+00 1.87292068365197e+01  8.30718896691259e-17
2.95453106212425e+00 1.91927204156958e+01  4.68952160801758e-17
2.97897795591182e+00 1.96677051073412e+01  2.61409258654896e-17
3.00342484969940e+00 2.01544448004876e+01  1.43847540865662e-17
3.02787174348697e+00 2.06532304099010e+01  7.81159097816610e-18
3.05231863727455e+00 2.11643600499547e+01  4.18497863048816e-18
3.07676553106212e+00 2.16881392128074e+01  2.21114774188426e-18
3.10121242484970e+00 2.22248809509891e+01  1.15174631803275e-18
3.12565931863728e+00 2.27749060645070e+01  5.91204150992046e-19
3.15010621242485e+00 2.33385432925810e+01  2.98921224088637e-19
3.17455310621243e+00 2.39161295101248e+01  1.48783436063684e-19
3.19900000000000e+00 2.45080099290896e+01  7.28377779777195e-20
density.PCC>