openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Se_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Se_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Se_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             34
max.occupied.N            4
total.electron        34.0
valence.electron       6.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  4.0   0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.6           # 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  0.500         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

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

vps.type              MBK            # BHS|TM        
number.vps              5
<pseudo.NandL
 0  4  0  1.40  0.0   
 1  4  1  1.70  0.0 
 2  4  2  1.90  1.0 
 3  4  3  1.70  1.0  
 4  5  0  1.70  0.4  
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           1.50          # default=largest_cutoff_vps
local.origin.ratio     2.80          # 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  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              0.12          # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # 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       20.000           # default=20.000 (Hartree)
num.of.partition     2000            # 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      -458.9135394231155     -458.9135394231155
 n=  2  l=  0       -58.9511329378093      -58.9511329378093
 n=  2  l=  1       -51.3565832297257      -52.8885565874003
 n=  3  l=  0        -7.8262770324829       -7.8262770324829
 n=  3  l=  1        -5.5370664963772       -5.7524173238569
 n=  3  l=  2        -1.9290910237467       -1.9618410858739
 n=  4  l=  0        -0.6324614382708       -0.6324614382708
 n=  4  l=  1        -0.2332004322288       -0.2469286760589


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

 Eeigen =    -1419.6656113401157
 Ekin   =     2491.7363245897036
 EHart  =     1037.9986596953534
 Exc    =      -88.0520229234861
 Eec    =    -5873.1772838651723
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2431.4943225036013


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  233.4481014992  233.4481014992
<VPS> L=0, dif of log deris for semi local    =  147.9530525669  147.9530525669
<VPS> L=1, dif of log deris for all electrons =    0.4990219222  131.1136999604
<VPS> L=1, dif of log deris for semi local    =    3.1947660004 1855.0855774377
<VPS> L=2, dif of log deris for all electrons =    0.0082357876    0.1228848307
<VPS> L=2, dif of log deris for semi local    =    0.0045763209    0.0120919214
<VPS> L=3, dif of log deris for all electrons =    4.6666423637    4.6143031174
<VPS> L=3, dif of log deris for semi local    =    1.4221954262    1.3684012975

<project.energies
11
 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
 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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-8.17635470941884e+00 2.81225221567857e-04  -1.11954979732078e+01   2.15630254625958e+01 2.15630254625958e+01  2.12927553215987e+00 2.12927553215987e+00  1.91290275992524e-03 1.97678899992002e-03  4.68794764586215e-03 4.78892347332429e-03  7.54876642470159e-03 7.67735218477765e-03  5.60298123037228e-07 5.69227959031123e-07  2.12319455678666e-06 2.14049342288575e-06  4.10127953722405e-06 4.13893682918982e-06  -1.16002780759028e-10 -1.16367599161545e-10  -4.27662820627920e-11 -4.19463286894586e-11  1.29583981197014e-11 1.17485235612342e-11
-8.15270941883768e+00 2.87954113445210e-04  -1.11954979732078e+01   2.15630178998425e+01 2.15630178998425e+01  2.12927622246592e+00 2.12927622246592e+00  1.95867289350661e-03 2.02408774321513e-03  4.80011643717006e-03 4.90350831903297e-03  7.72938619120793e-03 7.86104863014193e-03  5.87431464518858e-07 5.96793742259581e-07  2.22601368233179e-06 2.24415027402250e-06  4.29989062336356e-06 4.33937153063234e-06  -1.24530420813982e-10 -1.24922057884159e-10  -4.59101331563602e-11 -4.50299030630054e-11  1.39110009250013e-11 1.26121856139890e-11
-8.12906412825651e+00 2.94844007901367e-04  -1.11954979732078e+01   2.15630099708413e+01 2.15630099708413e+01  2.12927694620383e+00 2.12927694620383e+00  2.00553817170944e-03 2.07251820626439e-03  4.91496909762981e-03 5.02083484296718e-03  7.91432765737372e-03 8.04914039104082e-03  6.15878781801071e-07 6.25694442979019e-07  2.33381198980147e-06 2.35282687530220e-06  4.50811977163661e-06 4.54951260573130e-06  -1.33684947919857e-10 -1.34105375161585e-10  -4.92850962136602e-11 -4.83401583157142e-11  1.49336318468611e-11 1.35393375377450e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.46402605210421e+00 1.17520307107500e+01  3.94193394809835e-14
2.48767134268537e+00 1.20332222182226e+01  2.53119224156764e-14
2.51131663326653e+00 1.23211418108934e+01  1.61024083429889e-14
2.53496192384770e+00 1.26159504720399e+01  1.01465817502829e-14
2.55860721442886e+00 1.29178130367954e+01  6.33172922966054e-15
2.58225250501002e+00 1.32268982843128e+01  3.91206499213403e-15
2.60589779559118e+00 1.35433790321337e+01  2.39262941012541e-15
2.62954308617234e+00 1.38674322328145e+01  1.44821122714121e-15
2.65318837675351e+00 1.41992390728657e+01  8.67308959430924e-16
2.67683366733467e+00 1.45389850740577e+01  5.13802738917584e-16
2.70047895791583e+00 1.48868601971507e+01  3.01017457505727e-16
2.72412424849699e+00 1.52430589481071e+01  1.74360634609685e-16
2.74776953907816e+00 1.56077804868443e+01  9.98279681267972e-17
2.77141482965932e+00 1.59812287385904e+01  5.64787793157018e-17
2.79506012024048e+00 1.63636125079042e+01  3.15665096940140e-17
2.81870541082164e+00 1.67551455954229e+01  1.74241485581743e-17
2.84235070140281e+00 1.71560469174038e+01  9.49581931175683e-18
2.86599599198397e+00 1.75665406281258e+01  5.10784712155715e-18
2.88964128256513e+00 1.79868562452201e+01  2.71102249047956e-18
2.91328657314629e+00 1.84172287779995e+01  1.41931835010564e-18
2.93693186372745e+00 1.88578988588575e+01  7.32716710956326e-19
2.96057715430862e+00 1.93091128778131e+01  3.72869150679991e-19
2.98422244488978e+00 1.97711231202730e+01  1.86978519393818e-19
3.00786773547094e+00 2.02441879080914e+01  9.23610773927715e-20
3.03151302605210e+00 2.07285717440038e+01  4.49253634465799e-20
3.05515831663327e+00 2.12245454595182e+01  2.15099313776604e-20
3.07880360721443e+00 2.17323863663431e+01  1.01336720036030e-20
3.10244889779559e+00 2.22523784114403e+01  4.69576865004849e-21
3.12609418837675e+00 2.27848123357866e+01  2.13937116604335e-21
3.14973947895792e+00 2.33299858369347e+01  9.57918606381785e-22
3.17338476953908e+00 2.38882037354635e+01  4.21360015577082e-22
3.19703006012024e+00 2.44597781454114e+01  1.82001595803282e-22
3.22067535070140e+00 2.50450286487871e+01  7.71622292436569e-23
3.24432064128256e+00 2.56442824742561e+01  3.20957910503949e-23
3.26796593186373e+00 2.62578746801028e+01  1.30920188476186e-23
3.29161122244489e+00 2.68861483415705e+01  5.23452368259202e-24
3.31525651302605e+00 2.75294547426831e+01  2.05046200049274e-24
3.33890180360721e+00 2.81881535726574e+01  7.86533798628688e-25
3.36254709418838e+00 2.88626131270145e+01  2.95295102825205e-25
3.38619238476954e+00 2.95532105135035e+01  1.08453914975143e-25
3.40983767535070e+00 3.02603318629520e+01  3.89453874860850e-26
3.43348296593186e+00 3.09843725451620e+01  1.36664235377629e-26
3.45712825651303e+00 3.17257373899709e+01  4.68384348933990e-27
3.48077354709419e+00 3.24848409136032e+01  1.56694259141958e-27
3.50441883767535e+00 3.32621075504361e+01  5.11392754872955e-28
3.52806412825651e+00 3.40579718903128e+01  1.62721392006204e-28
3.55170941883767e+00 3.48728789215321e+01  5.04478591223046e-29
3.57535470941884e+00 3.57072842796532e+01  1.52272381201461e-29
3.59900000000000e+00 3.65616545022533e+01  4.46998004548785e-30
density.PCC>