openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Si_PBE13_SCH2p.vps

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

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Si_PBE13_SCH2p
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Si_PBE13_SCH2p # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             14
max.occupied.N           3
total.electron        14.0
valence.electron       5.0
<occupied.electrons 
 1   2.0
 2   2.0  5.0
 3   2.0  3.0  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              3.5           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # 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-12        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              5
<pseudo.NandL
 0  3  0  1.50  0.0 
 1  3  1  1.70  0.0
 2  3  2  1.60  0.0
 3  4  1  2.60 -0.6 
 4  4  2  2.40  0.1 
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=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             70          # default=50
<log.deri.R
 0  2.6 2.6
 1  2.6 2.6
 2  2.6 2.6
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              0.1           # default=1.0     
pcc.ratio.origin      10.0           # 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    30000.0            # 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      2000           # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  1.0            # default=0.0

*****************************************************
    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       -66.6527905303711      -66.6527905303711
 n=  2  l=  0        -5.7913283289935       -5.7913283289935
 n=  2  l=  1        -4.2102260298173       -4.2359422323697
 n=  3  l=  0        -0.4848722295806       -0.4848722295806
 n=  3  l=  1        -0.2018131560628       -0.2034674280968


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

 Eeigen =     -167.5813237095972
 Ekin   =      286.9141611875725
 EHart  =      124.2730425003707
 Exc    =      -19.8562267519152
 Eec    =     -677.4722539619933
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -286.1412770259653


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   57.3466006645   57.3466006645
<VPS> L=0, dif of log deris for semi local    = 8267.8944102613 8267.8944102613
<VPS> L=1, dif of log deris for all electrons =    0.0595395459    0.1217470481
<VPS> L=1, dif of log deris for semi local    =    4.1135679722   11.2857721529
<VPS> L=2, dif of log deris for all electrons =    7.6068292596    7.2922942875
<VPS> L=2, dif of log deris for semi local    =    1.0194223533    0.9975088903

<project.energies
 7
 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
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2    1.00000000000000e+00   1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -6.66949796143214e+00   3.04000532474101e+00 3.04000532474101e+00  5.45456083822285e+00 5.45456083822285e+00  6.94235411398785e+00 6.94235411398785e+00  3.37231341724110e-04 3.10737091891606e-04  1.36369862937802e-03 1.37242811519138e-03  2.14277565937078e-06 2.14263221607291e-06  3.57667623860648e-06 3.68504663173660e-06
-7.97695591182365e+00 3.43282816780958e-04  -6.66949796143213e+00   3.04000533781398e+00 3.04000533781398e+00  5.45456086212669e+00 5.45456086212669e+00  6.94235414553280e+00 6.94235414553280e+00  3.45092487543928e-04 3.17980614834093e-04  1.39548868851937e-03 1.40442167329955e-03  2.24384339987301e-06 2.24369319103132e-06  3.74537588665750e-06 3.85885774434642e-06
-7.95391182364729e+00 3.51285307200643e-04  -6.66949796143214e+00   3.04000535149622e+00 3.04000535149622e+00  5.45456088711803e+00 5.45456088711803e+00  6.94235417844757e+00 6.94235417844757e+00  3.53136870023620e-04 3.25392976762881e-04  1.42801982565970e-03 1.43716105331932e-03  2.34967817580379e-06 2.34952088232980e-06  3.92203249749185e-06 4.04086690953456e-06
-7.93086773547094e+00 3.59474348912110e-04  -6.66949796143214e+00   3.04000536581734e+00 3.04000536581734e+00  5.45456091325288e+00 5.45456091325288e+00  6.94235421281073e+00 6.94235421281073e+00  3.61368759305292e-04 3.32978112196316e-04  1.46130931649126e-03 1.47066364153244e-03  2.46050483263231e-06 2.46034012038922e-06  4.10702137029130e-06 4.23146079777398e-06
-7.90782364729459e+00 3.67854290734620e-04  -6.66949796143214e+00   3.04000538081628e+00 3.04000538081628e+00  5.45456094063323e+00 5.45456094063323e+00  6.94235424883252e+00 6.94235424883252e+00  3.69792524966047e-04 3.40740047264461e-04  1.49537483943457e-03 1.50494722952710e-03  2.57655882103858e-06 2.57638634013154e-06  4.30073550541120e-06 4.43104431704552e-06
-7.88477955911824e+00 3.76429582865604e-04  -6.66949796143214e+00   3.04000539652675e+00 3.04000539652675e+00  5.45456096932715e+00 5.45456096932715e+00  6.94235428661868e+00 6.94235428661868e+00  3.78412638343680e-04 3.48682901852533e-04  1.53023448501250e-03 1.54003002363195e-03  2.69808669714609e-06 2.69790608117891e-06  4.50358643924178e-06 4.64004147299499e-06
-7.86173547094188e+00 3.85204779243959e-04  -6.66949796143213e+00   3.04000541298222e+00 3.04000541298222e+00  5.45456099939628e+00 5.45456099939628e+00  6.94235432625146e+00 6.94235432625146e+00  3.87233674896262e-04 3.56810891773903e-04  1.56590676546125e-03 1.57593065458876e-03  2.82534664632189e-06 2.82515751161975e-06  4.71600511844292e-06 4.85889626965741e-06
-7.83869138276553e+00 3.94184539968434e-04  -6.66949796143214e+00   3.04000543021773e+00 3.04000543021773e+00  5.45456103090479e+00 5.45456103090479e+00  6.94235436781600e+00 6.94235436781600e+00  3.96260316619448e-04 3.65128330996512e-04  1.60241062456225e-03 1.61266818744723e-03  2.95860903168833e-06 2.95841097648215e-06  4.93844281540969e-06 5.08807365265991e-06
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-7.76955911823647e+00 4.22399453978973e-04  -6.66949796143214e+00   3.04000548698022e+00 3.04000548698022e+00  5.45456113475707e+00 5.45456113475707e+00  6.94235450501894e+00 6.94235450501894e+00  4.24622343201195e-04 3.91262004702682e-04  1.71710779767467e-03 1.72809957681333e-03  3.39730935546333e-06 3.39708193415226e-06  5.67070807290624e-06 5.84252596952359e-06
-7.74651503006012e+00 4.32246284110013e-04  -6.66949796143213e+00   3.04000550772066e+00 3.04000550772066e+00  5.45456117273011e+00 5.45456117273011e+00  6.94235455525158e+00 6.94235455525158e+00  4.34520444135105e-04 4.00382424786328e-04  1.75713639715809e-03 1.76838441327295e-03  3.55754935328865e-06 3.55731120578135e-06  5.93817559639742e-06 6.11809754866683e-06
-7.72347094188377e+00 4.42322660142962e-04  -6.66949796143213e+00   3.04000552944282e+00 3.04000552944282e+00  5.45456121251312e+00 5.45456121251312e+00  6.94235460790932e+00 6.94235460790932e+00  4.44649246918979e-04 4.09715417967089e-04  1.79809812779238e-03 1.80960835422125e-03  3.72534734815506e-06 3.72509796858231e-06  6.21825856586280e-06 6.40666681232900e-06
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-7.67738276553106e+00 4.63185579036485e-04  -6.66949796143213e+00   3.04000557601936e+00 3.04000557601936e+00  5.45456129785254e+00 5.45456129785254e+00  6.94235472095719e+00 6.94235472095719e+00  4.65620584068001e-04 4.29039049435156e-04  1.88290850042465e-03 1.89496162774364e-03  4.08506008703841e-06 4.08478662918219e-06  6.81867897595377e-06 7.02527949125843e-06
-7.65433867735471e+00 4.73983201223153e-04  -6.66949796143213e+00   3.04000560097287e+00 3.04000560097287e+00  5.45456134359123e+00 5.45456134359123e+00  6.94235478159034e+00 6.94235478159034e+00  4.76474247111822e-04 4.39039941438738e-04  1.92680218090543e-03 1.93913628711618e-03  4.27773903880458e-06 4.27745268359298e-06  7.14029196640880e-06 7.35663710466426e-06
-7.63129458917836e+00 4.85032533847629e-04  -6.66949796143213e+00   3.04000562710651e+00 3.04000562710651e+00  5.45456139150443e+00 5.45456139150443e+00  6.94235484513407e+00 6.94235484513407e+00  4.87580875233617e-04 4.49273919378306e-04  1.97171909341868e-03 1.98434072864359e-03  4.47950602666277e-06 4.47920616584231e-06  7.47707421204919e-06 7.70362359051755e-06
-7.60825050100200e+00 4.96339444696673e-04  -6.66949796143213e+00   3.04000565447590e+00 3.04000565447590e+00  5.45456144169450e+00 5.45456144169450e+00  6.94235491172501e+00 6.94235491172501e+00  4.98946361762623e-04 4.59746413193317e-04  2.01768309103274e-03 2.03059895809121e-03  4.69078970343972e-06 4.69047570007610e-06  7.82974117966682e-06 8.06697609379011e-06
-7.58520641282565e+00 5.07909938344863e-04  -6.66949796143213e+00   3.04000568313918e+00 3.04000568313918e+00  5.45456149426804e+00 5.45456149426804e+00  6.94235498150457e+00 6.94235498150457e+00  5.10576737146271e-04 4.70462979140884e-04  2.06471858285860e-03 2.07793554082682e-03  4.91203894009964e-06 4.91171012722306e-06  8.19904208059586e-06 8.44746652643977e-06
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-7.51607414829659e+00 5.44265081133178e-04  -6.66949796143212e+00   3.04000577751693e+00 3.04000577751693e+00  5.45456166743898e+00 5.45456166743898e+00  6.94235521151045e+00 6.94235521151045e+00  5.47119624906029e-04 5.04134629023087e-04  2.21250672967254e-03 2.22666973255000e-03  5.64039233406115e-06 5.64001476884389e-06  9.41478061418889e-06 9.70004100315108e-06
-7.49303006012024e+00 5.56952800659543e-04  -6.66949796143211e+00   3.04000581199506e+00 3.04000581199506e+00  5.45456173072230e+00 5.45456173072230e+00  6.94235529561340e+00 6.94235529561340e+00  5.59872715291825e-04 5.15885676239167e-04  2.26408387035669e-03 2.27857703715982e-03  5.90643121885050e-06 5.90603584656221e-06  9.85884155447204e-06 1.01575566507767e-05
-7.46998597194389e+00 5.69936291919866e-04  -6.66949796143211e+00   3.04000584810213e+00 3.04000584810213e+00  5.45456179700528e+00 5.45456179700528e+00  6.94235538372690e+00 6.94235538372690e+00  5.72923017329588e-04 5.27910576410163e-04  2.31686335582286e-03 2.33169438328322e-03  6.18501828664201e-06 6.18460426752091e-06  1.03238470560078e-05 1.06366514651089e-05
-7.44694188376753e+00 5.83222449842620e-04  -6.66949796143210e+00   3.04000588591487e+00 3.04000588591487e+00  5.45456186642885e+00 5.45456186642885e+00  6.94235547603852e+00 6.94235547603852e+00  5.86277453503313e-04 5.40215707532226e-04  2.37087321445216e-03 2.38604997872939e-03  6.47674539391416e-06 6.47631184860302e-06  1.08107849720461e-05 1.11383432307752e-05
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-7.40085370741483e+00 6.10731152797191e-04  -6.66949796143208e+00   3.04000596698272e+00 3.04000596698272e+00  5.45456201529605e+00 5.45456201529605e+00  6.94235567405363e+00 6.94235567405363e+00  6.13927226636809e-04 5.65692919311126e-04  2.48269944679980e-03 2.49859205191515e-03  7.10212804901058e-06 7.10165264544933e-06  1.18546446107821e-05 1.22138310297454e-05
-7.37780961923848e+00 6.24968306421986e-04  -6.66949796143207e+00   3.04000601041020e+00 3.04000601041020e+00  5.45456209505670e+00 5.45456209505670e+00  6.94235578018006e+00 6.94235578018006e+00  6.28237228254625e-04 5.78878511011484e-04  2.54057520539930e-03 2.55683829470022e-03  7.43711221818789e-06 7.43661439368766e-06  1.24137838853794e-05 1.27899118055443e-05
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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3.22247094188377e+00 2.50900396800028e+01  5.68531185691047e-22
3.24551503006012e+00 2.56749300163486e+01  2.56641105352527e-22
3.26855911823647e+00 2.62734551141341e+01  1.13869951735385e-22
3.29160320641283e+00 2.68859328222072e+01  4.96393805773482e-23
3.31464729458918e+00 2.75126883989982e+01  2.12518619365915e-23
3.33769138276553e+00 2.81540546852498e+01  8.93173397891543e-24
3.36073547094188e+00 2.88103722807726e+01  3.68343299289929e-24
3.38377955911824e+00 2.94819897253228e+01  1.48988445032087e-24
3.40682364729459e+00 3.01692636836949e+01  5.90789449541316e-25
3.42986773547094e+00 3.08725591351295e+01  2.29551081792051e-25
3.45291182364730e+00 3.15922495671376e+01  8.73485972864847e-26
3.47595591182365e+00 3.23287171738417e+01  3.25291278686273e-26
3.49900000000000e+00 3.30823530589418e+01  1.18441687599839e-26
density.PCC>