openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Rh_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Rh_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Rh_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             45
max.occupied.N           5
total.electron        45.0
valence.electron      15.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   8.0  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  1  1.10   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.40   1.7
 3  5  0  2.50   0.0
 4  5  1  2.60   0.7
 5  6  0  3.00  -0.2
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              0.25          # default=1.0     
pcc.ratio.origin       5.5           # 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      -844.4103806111782     -844.4103806111782
 n=  2  l=  0      -122.3450386917677     -122.3450386917677
 n=  2  l=  1      -108.0222385826536     -113.3177541615835
 n=  3  l=  0       -21.8319153803101      -21.8319153803101
 n=  3  l=  1       -17.3911217785690      -18.3020420191948
 n=  3  l=  2       -10.9421769526425      -11.1217338014441
 n=  4  l=  0        -3.0239764742100       -3.0239764742100
 n=  4  l=  1        -1.8043927972987       -1.9493566538733
 n=  4  l=  2        -0.2181238316550       -0.2325107056571
 n=  5  l=  0        -0.1688353696148       -0.1688353696148


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

 Eeigen =    -2877.8742675837461
 Ekin   =     5001.1148182227980
 EHart  =     1952.4450622843156
 Exc    =     -134.4247383637275
 Eec    =   -11605.6531067423566
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4786.5179645989701


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.9328248592    0.9328248592
<VPS> L=0, dif of log deris for semi local    = 3432.3738432326 3432.3738432326
<VPS> L=1, dif of log deris for all electrons =   47.7916384065  154.2309862436
<VPS> L=1, dif of log deris for semi local    = 1553658.2020503057 18279.9441483116
<VPS> L=2, dif of log deris for all electrons =    0.0067872631    0.4157439582
<VPS> L=2, dif of log deris for semi local    =    0.0044218707    0.3275973062
<VPS> L=3, dif of log deris for all electrons =   53.0492752178  116.7378371143
<VPS> L=3, dif of log deris for semi local    =   40.8637735465   80.2420602011

<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
-9.00000000000000e+00 1.23409804086680e-04  -1.87496461415375e+01   2.35002483149420e+00 2.35002483149420e+00  1.75936853564084e+00 1.75936853564084e+00  -3.37436671685207e-03 -2.79183318415988e-03  -8.22215453357329e-03 -9.12434091443928e-03  -2.77391878641626e-07 -2.88873178109285e-07  5.42131379676236e-07 5.64060467867838e-07  -8.40411708412076e-07 -8.74145908860288e-07  -2.55535468239483e-10 -2.56449536918107e-10  6.20779268830744e-10 6.22667035736889e-10  -1.10731405538456e-09 -1.11043489103561e-09
-8.97555310621243e+00 1.26463970795229e-04  -1.87496461415375e+01   2.35002486124129e+00 2.35002486124129e+00  1.75936853633393e+00 1.75936853633393e+00  -3.45787611173051e-03 -2.86092594058681e-03  -8.42563774899481e-03 -9.35015157793549e-03  -2.91291655279715e-07 -3.03348268985554e-07  5.69296937230659e-07 5.92324865906834e-07  -8.82523737507935e-07 -9.17948318553583e-07  -2.74980970831327e-10 -2.75964597465184e-10  6.68018757563739e-10 6.70050178014435e-10  -1.19157741985956e-09 -1.19493574198266e-09
-8.95110621242485e+00 1.29593722538150e-04  -1.87496461415375e+01   2.35002489247904e+00 2.35002489247904e+00  1.75936853706168e+00 1.75936853706168e+00  -3.54345221097685e-03 -2.93172861597147e-03  -8.63415679720053e-03 -9.58155063668108e-03  -3.05887933150021e-07 -3.18548689404179e-07  5.97823728464475e-07 6.22005559211049e-07  -9.26745950102473e-07 -9.63945614700911e-07  -2.95906219326972e-10 -2.96964697073021e-10  7.18853033293807e-10 7.21039038903615e-10  -1.28225298003187e-09 -1.28586686065288e-09
-8.92665931863727e+00 1.32800929906659e-04  -1.87496461415375e+01   2.35002492528210e+00 2.35002492528210e+00  1.75936853782596e+00 1.75936853782596e+00  -3.63114616172033e-03 -3.00428352765722e-03  -8.84783630550840e-03 -9.81867639282747e-03  -3.21215613096765e-07 -3.34510784761516e-07  6.27779963168700e-07 6.53173516641699e-07  -9.73184084962176e-07 -1.01224778043254e-06  -3.18423818060205e-10 -3.19562842869148e-10  7.73555648793127e-10 7.75908003040454e-10  -1.37982868523057e-09 -1.38371757160355e-09
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-8.87776553106212e+00 1.39455426499535e-04  -1.87496461415375e+01   2.35002499590194e+00 2.35002499590194e+00  1.75936853947132e+00 1.75936853947132e+00  -3.81309856652313e-03 -3.15482459159946e-03  -9.29119070939703e-03 -1.03106784041047e-02  -3.54213614425594e-07 -3.68874579257846e-07  6.92270862972432e-07 7.20273058343311e-07  -1.07315783425103e-06 -1.11623448493474e-06  -3.68729979938912e-10 -3.70048953490325e-10  8.95765777089329e-10 8.98489767831441e-10  -1.59782081119170e-09 -1.60232408296154e-09
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-8.82887174348697e+00 1.46443371999250e-04  -1.87496461415375e+01   2.35002507377664e+00 2.35002507377664e+00  1.75936854128577e+00 1.75936854128577e+00  -4.00416838841292e-03 -3.31290908769511e-03  -9.75676105184747e-03 -1.08273340222517e-02  -3.90601451145673e-07 -4.06768515035851e-07  7.63386816496722e-07 7.94265635648286e-07  -1.18340173710990e-06 -1.23090358789840e-06  -4.26983756623575e-10 -4.28511108103903e-10  1.03728326232513e-09 1.04043760252108e-09  -1.85025240493699e-09 -1.85546712572647e-09
-8.80442484969940e+00 1.50067577343047e-04  -1.87496461415375e+01   2.35002511566458e+00 2.35002511566458e+00  1.75936854226177e+00 1.75936854226177e+00  -4.10326421927661e-03 -3.39489751638150e-03  -9.99822293148345e-03 -1.10952906009766e-02  -4.10174024409368e-07 -4.27151200600336e-07  8.01639219897322e-07 8.34065339870400e-07  -1.24270058678472e-06 -1.29258269869899e-06  -4.59475972667546e-10 -4.61119551130096e-10  1.11621748711248e-09 1.11961186337441e-09  -1.99105120535334e-09 -1.99666275114686e-09
-8.77997795591182e+00 1.53781475133792e-04  -1.87496461415375e+01   2.35002515965146e+00 2.35002515965146e+00  1.75936854328664e+00 1.75936854328664e+00  -4.20481249008575e-03 -3.47891500812536e-03  -1.02456605434562e-02 -1.13698786056677e-02  -4.30727355958059e-07 -4.48555238209713e-07  8.41808405544752e-07 8.75859359735674e-07  -1.30497083091678e-06 -1.35735247599954e-06  -4.94440751322263e-10 -4.96209401300215e-10  1.20115837553681e-09 1.20481105390672e-09  -2.14256438264131e-09 -2.14860295066002e-09
-8.75553106212425e+00 1.57587285095337e-04  -1.87496461415375e+01   2.35002520584262e+00 2.35002520584262e+00  1.75936854436293e+00 1.75936854436293e+00  -4.30887389420546e-03 -3.56501177848859e-03  -1.04992217756597e-02 -1.16512621513090e-02  -4.52310590414906e-07 -4.71031806591778e-07  8.83990421098833e-07 9.19747628009457e-07  -1.37036136251137e-06 -1.42536778938441e-06  -5.32066247361990e-10 -5.33969486431568e-10  1.29256301711030e-09 1.29649365362241e-09  -2.30560726950007e-09 -2.31210535488506e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.87496461415375e+01   2.35002525434829e+00 2.35002525434829e+00  1.75936854549315e+00 1.75936854549315e+00  -4.41551062704798e-03 -3.65323928577373e-03  -1.07590581759013e-02 -1.19396094143790e-02  -4.74975334980881e-07 -4.94634648978668e-07  9.28286127051468e-07 9.65835084967144e-07  -1.43902853542142e-06 -1.49679126876484e-06  -5.72554933587200e-10 -5.74603003584268e-10  1.39092328451554e-09 1.39515303097062e-09  -2.48105724305392e-09 -2.48804981373119e-09
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-8.68219038076152e+00 1.69579217445540e-04  -1.87496461415375e+01   2.35002535877343e+00 2.35002535877343e+00  1.75936854792634e+00 1.75936854792634e+00  -4.63676659474222e-03 -3.83629874331638e-03  -1.12981815169744e-02 -1.25378887117439e-02  -5.23768842697020e-07 -5.45447728681394e-07  1.02364757535570e-06 1.06505388168038e-06  -1.58685778669447e-06 -1.65055439943879e-06  -6.63009978197067e-10 -6.65381612359427e-10  1.61066818620589e-09 1.61556616879423e-09  -2.87302686854220e-09 -2.88112415989924e-09
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-8.63329659318637e+00 1.78076630268681e-04  -1.87496461415375e+01   2.35002547392609e+00 2.35002547392609e+00  1.75936855060955e+00 1.75936855060955e+00  -4.86910943315329e-03 -4.02853108986933e-03  -1.18643196456553e-02 -1.31661470215612e-02  -5.77574834423173e-07 -6.01480759997457e-07  1.12880536229525e-06 1.17446527665017e-06  -1.74987331484849e-06 -1.82011338553369e-06  -7.67755555107475e-10 -7.70501871689617e-10  1.86512946686864e-09 1.87080125681270e-09  -3.32692178064030e-09 -3.33629832186867e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.49004008016032e+00 1.20617595480132e+01  1.52530842156438e-13
2.51448697394790e+00 1.23602660137734e+01  1.02171216239522e-13
2.53893386773547e+00 1.26661599680460e+01  6.78414924267395e-14
2.56338076152305e+00 1.29796242376465e+01  4.46453702480503e-14
2.58782765531062e+00 1.33008461740193e+01  2.91130361164590e-14
2.61227454909820e+00 1.36300177652139e+01  1.88079668548234e-14
2.63672144288577e+00 1.39673357506328e+01  1.20351086509826e-14
2.66116833667335e+00 1.43130017386184e+01  7.62640192852188e-15
2.68561523046092e+00 1.46672223269502e+01  4.78470990474493e-15
2.71006212424850e+00 1.50302092263250e+01  2.97138853367242e-15
2.73450901803607e+00 1.54021793868913e+01  1.82612150639687e-15
2.75895591182365e+00 1.57833551279168e+01  1.11035413063913e-15
2.78340280561122e+00 1.61739642706641e+01  6.67800627932358e-16
2.80784969939880e+00 1.65742402745547e+01  3.97167785763072e-16
2.83229659318637e+00 1.69844223767035e+01  2.33522097626401e-16
2.85674348697395e+00 1.74047557349061e+01  1.35703180668998e-16
2.88119038076152e+00 1.78354915741645e+01  7.79179990953372e-17
2.90563727454910e+00 1.82768873368397e+01  4.41921571479057e-17
2.93008416833667e+00 1.87292068365197e+01  2.47504102830829e-17
2.95453106212425e+00 1.91927204156958e+01  1.36840832335052e-17
2.97897795591182e+00 1.96677051073412e+01  7.46633612978917e-18
3.00342484969940e+00 2.01544448004876e+01  4.01898489564442e-18
3.02787174348697e+00 2.06532304099010e+01  2.13351990070462e-18
3.05231863727455e+00 2.11643600499547e+01  1.11660337870123e-18
3.07676553106212e+00 2.16881392128074e+01  5.75929604548211e-19
3.10121242484970e+00 2.22248809509891e+01  2.92651137604520e-19
3.12565931863728e+00 2.27749060645070e+01  1.46446575162518e-19
3.15010621242485e+00 2.33385432925810e+01  7.21422765086586e-20
3.17455310621243e+00 2.39161295101248e+01  3.49714183367649e-20
3.19900000000000e+00 2.45080099290896e+01  1.66758139716943e-20
density.PCC>