openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Cr_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Cr_PBE13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Cr_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             24
max.occupied.N           4
total.electron        24.0
valence.electron      14.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  4.0
 4   2.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # 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  0.800         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   7            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              7
<pseudo.NandL
 0  3  0  1.10  0.0 
 1  3  1  1.70  0.0 
 2  3  2  1.45  0.0  
 3  4  0  2.35  0.0
 4  4  1  2.40  0.0
 5  4  2  2.90  0.7
 6  4  3  1.20  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     2.20          # 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            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              0.06          # default=1.0     
pcc.ratio.origin      12.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # 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       60.000           # default=20.000 (Hartree)
num.of.partition      2200           # 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      -216.0565861645333     -216.0565861645333
 n=  2  l=  0       -24.6506249117008      -24.6506249117008
 n=  2  l=  1       -20.6375483062880      -20.9548080225901
 n=  3  l=  0        -2.8611321080536       -2.8611321080536
 n=  3  l=  1        -1.7955846562070       -1.8335551610242
 n=  3  l=  2        -0.2183215112710       -0.2215947512288
 n=  4  l=  0        -0.1804724284318       -0.1804724284318


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

 Eeigen =     -624.0419521887663
 Ekin   =     1063.3198972628156
 EHart  =      440.9611737154381
 Exc    =      -48.4960865431615
 Eec    =    -2506.5604697493191
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1050.7754853142269


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    7.9108239936    7.9108239936
<VPS> L=0, dif of log deris for semi local    =  521.9479483644  521.9479483644
<VPS> L=1, dif of log deris for all electrons = 25186.3210893483    1.4589932236
<VPS> L=1, dif of log deris for semi local    = 34546.4119685346   88.2796841557
<VPS> L=2, dif of log deris for all electrons =  171.9230370957   36.6008649262
<VPS> L=2, dif of log deris for semi local    = 4319.1606194213 2198.7978462201
<VPS> L=3, dif of log deris for all electrons =    0.0825972599    0.1202863028
<VPS> L=3, dif of log deris for semi local    =    0.0014606929    0.0017209027

<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
 3   -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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-7.97755711422846e+00 3.43076496352363e-04  -2.20039063454994e+01   -6.33123518884455e+00 -6.33123518884455e+00  1.35664290038825e+01 1.35664290038825e+01  1.25999381592349e-03 1.66153397716662e-03  9.94941583424264e-03 2.15323959869276e-02  1.12185350901415e-05 1.12633201983604e-05  -1.64183949658246e-05 -1.64588844323897e-05  -3.42515095190720e-09 -3.41579688922780e-09  1.37287157410692e-08 1.35702446626780e-08  -1.52481227633914e-09 -2.05485507964358e-09  3.35771223269135e-08 3.35900638989248e-08
-7.95511422845691e+00 3.50863173896134e-04  -2.20039063454994e+01   -6.33123674231524e+00 -6.33123674231524e+00  1.35664290499811e+01 1.35664290499811e+01  1.28859141994233e-03 1.69924516915499e-03  1.01752327434748e-02 2.20211058820976e-02  1.17335596646090e-05 1.17804007834127e-05  -1.71721354538953e-05 -1.72144837207361e-05  -3.66370230202883e-09 -3.65369675732625e-09  1.46848791003518e-08 1.45153709925181e-08  -1.63101087355793e-09 -2.19796955013536e-09  3.59156672063157e-08 3.59295101189866e-08
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-7.70824248496994e+00 4.49110101675286e-04  -2.20039063454994e+01   -6.33125935492177e+00 -6.33125935492177e+00  1.35664297476478e+01 1.35664297476478e+01  1.64941620204231e-03 2.17505881519194e-03  1.30244269517153e-02 2.81872927758227e-02  1.92247077902691e-05 1.93014540410743e-05  -2.81354489025502e-05 -2.82048337891753e-05  -7.68360864198139e-09 -7.66262476198622e-09  3.07974992461928e-08 3.04420025599407e-08  -3.42059866248867e-09 -4.60963876191940e-09  7.53232519135007e-08 7.53522836047518e-08
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2.95212825651303e+00 1.91466593993816e+01  -7.31198049104087e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97457114228457e+00 1.95812238897169e+01  -7.14970630987307e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99701402805611e+00 2.00256515260100e+01  -6.99103346625216e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01945691382766e+00 2.04801661683561e+01  -6.83588203598467e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.04189979959920e+00 2.09449967577184e+01  -6.68417386862856e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06434268537074e+00 2.14203774312466e+01  -6.53583254812846e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.08678557114228e+00 2.19065476402127e+01  -6.39078335432459e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10922845691383e+00 2.24037522706237e+01  -6.24895322531585e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.13167134268537e+00 2.29122417665718e+01  -6.11027072065819e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15411422845691e+00 2.34322722563841e+01  -5.97466598537979e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17655711422846e+00 2.39641056816355e+01  -5.84207071479472e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -5.71241812009762e-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  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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-7.97755711422846e+00 3.43076496352363e-04  1.51404176894553e+00
-7.95511422845691e+00 3.50863173896134e-04  1.51404176894553e+00
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-7.88778557114228e+00 3.75299730039682e-04  1.51404176894554e+00
-7.86534268537074e+00 3.83817766137036e-04  1.51404176894554e+00
-7.84289979959920e+00 3.92529132879600e-04  1.51404176894554e+00
-7.82045691382766e+00 4.01438218219943e-04  1.51404176894554e+00
-7.79801402805611e+00 4.10549509702336e-04  1.51404176894554e+00
-7.77557114228457e+00 4.19867596723144e-04  1.51404176894554e+00
-7.75312825651303e+00 4.29397172842527e-04  1.51404176894554e+00
-7.73068537074148e+00 4.39143038148605e-04  1.51404176894554e+00
-7.70824248496994e+00 4.49110101675286e-04  1.51404176894555e+00
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-7.16961322645291e+00 7.69620342459083e-04  1.51404176894838e+00
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-7.01251302605210e+00 9.00542655260416e-04  1.51404176895370e+00
-6.99007014028056e+00 9.20981931472802e-04  1.51404176895495e+00
-6.96762725450902e+00 9.41885110210678e-04  1.51404176895636e+00
-6.94518436873747e+00 9.63262720494294e-04  1.51404176895797e+00
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-6.90029859719439e+00 1.00748455206960e-03  1.51404176896186e+00
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-6.83296993987976e+00 1.07765279613757e-03  1.51404176896981e+00
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2.79502805611222e+00 1.63630878313457e+01  7.54953043710590e-16
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2.95212825651303e+00 1.91466593993816e+01  1.89879006480623e-17
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3.01945691382766e+00 2.04801661683561e+01  3.30868197441296e-18
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3.06434268537074e+00 2.14203774312466e+01  9.70790043795354e-19
3.08678557114228e+00 2.19065476402127e+01  5.15829469649639e-19
3.10922845691383e+00 2.24037522706237e+01  2.70489430865748e-19
3.13167134268537e+00 2.29122417665718e+01  1.39935697875840e-19
3.15411422845691e+00 2.34322722563841e+01  7.14016910060567e-20
3.17655711422846e+00 2.39641056816355e+01  3.59215443156818e-20
3.19900000000000e+00 2.45080099290896e+01  1.78127182221908e-20
density.PCC>