openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / C_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            C_PBE13
Log.print              off           # ON|OFF


System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     C_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             6
max.ocupied.N           2
total.electron         6.0
valence.electron       4.0 
<ocupied.electrons 
 1   2.0
 2   2.0  2.0
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -7.5            # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              2.8            # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num               9000           # default=4000
grid.num.output         500           # default=2000

#
# SCF
#

scf.maxIter              50          # 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   9            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

#
# Pseudopotetial, cutoff (A.U.)
#

vps.type               MBK            # BHS|TM|MBK        
number.vps              3
<pseudo.NandL
 0  2  0  1.42  0.0
 1  2  1  1.62  0.0
 2  3  2  1.30  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           1.40          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -3.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             50          # default=50
<log.deri.R
 0  2.2 2.2
 1  2.2 2.2
 2  2.2 2.2
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              0.15          # default=1.0     
pcc.ratio.origin       7.00          # default=6.0

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                20            # default=7 
radial.cutoff.pao      6.0           # 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       70.000           # default=20.000 (Hartree)
num.of.partition      2000           # default=300
matching.point.ratio  0.77           # 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       -10.0436288259155      -10.0436288259155
 n=  2  l=  0        -0.5051799305483       -0.5051799305483
 n=  2  l=  1        -0.1941250327624       -0.1944462475679


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

 Eeigen =      -21.4861887932579
 Ekin   =       37.6505213503585
 EHart  =       17.6949326433396
 Exc    =       -5.0753977427754
 Eec    =      -88.0325925474473
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -37.7625362965246


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0633242622    0.0633242622
<VPS> L=0, dif of log deris for semi local    =    0.0000108797    0.0000108797
<VPS> L=1, dif of log deris for all electrons =    0.0114486424    0.0109847434
<VPS> L=1, dif of log deris for semi local    =    0.1258985266    0.1117342456
<VPS> L=2, dif of log deris for all electrons =    0.0014358276    0.0038739570
<VPS> L=2, dif of log deris for semi local    =    0.0022124672    0.0051437442

<project.energies
12
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 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
 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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2.65452505010020e+00 1.42182315077907e+01  -2.81328940117447e-01   5.01267531898919e-14 5.01267531898919e-14  -1.85058698306120e-13 -1.85058698306120e-13  2.61773836673591e-13 2.61773836673591e-13  1.25104758789206e-13 1.25104758789206e-13  3.66326284313125e-12 3.63266302682630e-12  1.06301832150171e-11 1.05430675800474e-11  2.52289541242190e-11 2.50179885359182e-11  -1.81142077005390e-11 -1.79613337282481e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.67516432865731e+00 1.45147348305103e+01  -2.75582023856105e-01   3.09351438825232e-14 3.09351438825232e-14  -1.14206827978267e-13 -1.14206827978267e-13  1.61550685706337e-13 1.61550685706337e-13  7.72069495639109e-14 7.72069495639109e-14  2.52716801377487e-12 2.50567795716598e-12  7.33342379313456e-12 7.27222198587285e-12  1.74046493813835e-11 1.72564923986262e-11  -1.24964131880779e-11 -1.23890703552813e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.69580360721443e+00 1.48174213568397e+01  -2.69952504140895e-01   1.88208594814837e-14 1.88208594814837e-14  -6.94831314176889e-14 -6.94831314176889e-14  9.82870091796668e-14 9.82870091796668e-14  4.69725032321015e-14 4.69725032321015e-14  1.72293174108446e-12 1.70801577841119e-12  4.99966306570421e-12 4.95716930284963e-12  1.18658603174346e-11 1.17630284470671e-11  -8.51960246975502e-12 -8.44511063676941e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.71644288577154e+00 1.51264200297079e+01  -2.64437982824865e-01   1.12718663195504e-14 1.12718663195504e-14  -4.16136453121257e-14 -4.16136453121257e-14  5.88643698574536e-14 5.88643698574536e-14  2.81319658525273e-14 2.81319658525273e-14  1.15922783262534e-12 1.14900997853942e-12  3.36388750824343e-12 3.33476836016085e-12  7.98362182569207e-12 7.91318039930661e-12  -5.73218313761145e-12 -5.68116318505278e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.73708216432866e+00 1.54418624809862e+01  -2.59036110751818e-01   6.63270286080395e-15 6.63270286080395e-15  -2.44867120621968e-14 -2.44867120621968e-14  3.46375537889307e-14 3.46375537889307e-14  1.65536890544807e-14 1.65536890544807e-14  7.68330316799120e-13 7.61434665407961e-13  2.22956754059018e-12 2.20990963610320e-12  5.29150394792944e-12 5.24396650089470e-12  -3.79926184432539e-12 -3.76483638722514e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75772144288577e+00 1.57638830875632e+01  -2.53744586754220e-01   3.82477582920094e-15 3.82477582920094e-15  -1.41203648940812e-14 -1.41203648940812e-14  1.99738902478603e-14 1.99738902478603e-14  9.54575397500760e-15 9.54575397500760e-15  5.00429420766256e-13 4.95856055953188e-13  1.45216343258597e-12 1.43912159941183e-12  3.44646590796423e-12 3.41493847380737e-12  -2.47453778370747e-12 -2.45170991337325e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77836072144289e+00 1.60926190285883e+01  -2.48561156669341e-01   2.15369633767778e-15 2.15369633767778e-15  -7.95104852488534e-15 -7.95104852488534e-15  1.12471152118155e-14 1.12471152118155e-14  5.37512687577096e-15 5.37512687577096e-15  3.19205697652129e-13 3.16235003122830e-13  9.26282151669037e-13 9.17807934504209e-13  2.19837504413221e-12 2.17789630968774e-12  -1.57841750523108e-12 -1.56359185512433e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79900000000000e+00 1.64282103439092e+01  -2.43483612366660e-01   1.17973421203721e-15 1.17973421203721e-15  -4.35536051074003e-15 -4.35536051074003e-15  6.16085304406238e-15 6.16085304406238e-15  2.94434315196197e-15 2.94434315196197e-15  1.98699834348530e-13 1.96816598696303e-13  5.76594061805758e-13 5.71220243846090e-13  1.36844911832555e-12 1.35546709945683e-12  -9.82536648091541e-13 -9.73139681087910e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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2.79900000000000e+00 1.64282103439092e+01  2.95251737813303e-17
density.PCC>