openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Tc_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Tc_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Tc_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             43
max.occupied.N           5
total.electron        43.0
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   6.0  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              5
<pseudo.NandL
 0  4  0  1.20   0.0 
 1  4  1  1.20   0.0 
 2  4  2  1.60   0.0
 3  5  0  2.30   0.0
 4  5  1  2.80   0.5
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           1.40          # 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
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       7.0           # 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     3200            # 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      -765.3022948555551     -765.3022948555551
 n=  2  l=  0      -109.0091898196095     -109.0091898196095
 n=  2  l=  1       -96.1884354764374     -100.5237886719017
 n=  3  l=  0       -18.8787602635915      -18.8787602635915
 n=  3  l=  1       -14.8901695011216      -15.6147666396868
 n=  3  l=  2        -8.9680979119080       -9.1071959934109
 n=  4  l=  0        -2.5751042431515       -2.5751042431515
 n=  4  l=  1        -1.5204020949237       -1.6268793795566
 n=  4  l=  2        -0.1592700094196       -0.1687171575419
 n=  5  l=  0        -0.1532373580117       -0.1532373580117


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

 Eeigen =    -2574.1376920401899
 Ekin   =     4464.7100051984744
 EHart  =     1754.9113600952799
 Exc    =     -128.3088333473181
 Eec    =   -10382.0325669990543
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4290.7200350526182


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 45962.3207368683 45962.3207368683
<VPS> L=0, dif of log deris for semi local    = 20855.6331039582 20855.6331039582
<VPS> L=1, dif of log deris for all electrons = 1003.0769698539 1146859.9103224750
<VPS> L=1, dif of log deris for semi local    =  964.8717666392 1688.4820984657
<VPS> L=2, dif of log deris for all electrons =    0.2572078240    0.0007101856
<VPS> L=2, dif of log deris for semi local    =    0.1917460005    0.0002489602

<project.energies
 7
 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
project.energies>

<Pseudo.Potentials
-9.00000000000000e+00 1.23409804086680e-04  -2.14209478053492e+01   -4.43031267563737e+00 -4.43031267563737e+00  8.72754988912761e+00 8.72754988912761e+00  -5.44814147238480e-03 -5.60258585661759e-03  2.61444334355119e-03 2.76882020520301e-03  1.82837055987118e-07 1.79583688465118e-07  4.39112585652438e-07 4.31149692669382e-07  6.82375819993153e-07 6.65346163715519e-07
-8.97555310621243e+00 1.26463970795229e-04  -2.14209478053492e+01   -4.43031298712849e+00 -4.43031298712849e+00  8.72754990656554e+00 8.72754990656554e+00  -5.58297294104272e-03 -5.74123953764254e-03  2.67914602714503e-03 2.83734343331012e-03  1.91998803180387e-07 1.88582413286452e-07  4.61115994662486e-07 4.52754090604802e-07  7.16568860550687e-07 6.98685868521565e-07
-8.95110621242485e+00 1.29593722538150e-04  -2.14209478053492e+01   -4.43031331423653e+00 -4.43031331423653e+00  8.72754992488322e+00 8.72754992488322e+00  -5.72114123727311e-03 -5.88332463874104e-03  2.74544998350635e-03 2.90756248565366e-03  2.01619634611398e-07 1.98032053488919e-07  4.84221968305631e-07 4.75441059205588e-07  7.52475273725971e-07 7.33696186314511e-07
-8.92665931863727e+00 1.32800929906659e-04  -2.14209478053492e+01   -4.43031365774386e+00 -4.43031365774386e+00  8.72754994412455e+00 8.72754994412455e+00  -5.86272894111258e-03 -6.02892608092141e-03  2.81339484118988e-03 2.97951933076312e-03  2.11722554443719e-07 2.07955203904455e-07  5.08485754782625e-07 4.99264844798830e-07  7.90180914586696e-07 7.70460829528749e-07
-8.90221242484970e+00 1.36087509785682e-04  -2.14209478053492e+01   -4.43031401847148e+00 -4.43031401847148e+00  8.72754996433537e+00 8.72754996433537e+00  -6.00782067627676e-03 -6.17813088680418e-03  2.88302120948328e-03 3.05325697581092e-03  2.22331719551975e-07 2.18375591564932e-07  5.33965370715291e-07 5.24282411929980e-07  8.29775940294913e-07 8.09067705328179e-07
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-8.85331863727455e+00 1.42906692985967e-04  -2.14209478053492e+01   -4.43031479508202e+00 -4.43031479508202e+00  8.72755000786174e+00 8.72755000786174e+00  -6.30886525854160e-03 -6.48770950156259e-03  3.02748596494448e-03 3.20625204248995e-03  2.45171526110847e-07 2.40808990990463e-07  5.88818838829026e-07 5.78141164149074e-07  9.15017589626261e-07 8.92182028690276e-07
-8.82887174348697e+00 1.46443371999250e-04  -2.14209478053492e+01   -4.43031521282205e+00 -4.43031521282205e+00  8.72755003128153e+00 8.72755003128153e+00  -6.46499803293600e-03 -6.64826833828908e-03  3.10241069581271e-03 3.28560090621790e-03  2.57456779331865e-07 2.52875642774669e-07  6.18323849966861e-07 6.07111129750828e-07  9.60868032762897e-07 9.36888209166173e-07
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-8.77997795591182e+00 1.53781475133792e-04  -2.14209478053492e+01   -4.43031611216925e+00 -4.43031611216925e+00  8.72755008171516e+00 8.72755008171516e+00  -6.78895118830105e-03 -6.98140493873690e-03  3.25786879565910e-03 3.45023844894346e-03  2.83904930918146e-07 2.78853181031615e-07  6.81843339103611e-07 6.69478752902008e-07  1.05957657827040e-06 1.03313334335797e-06
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-8.68219038076152e+00 1.69579217445540e-04  -2.14209478053492e+01   -4.43031819760241e+00 -4.43031819760241e+00  8.72755019871498e+00 8.72755019871498e+00  -7.48636952882102e-03 -7.69859373657733e-03  3.59254479076293e-03 3.80467629098271e-03  3.45231282807586e-07 3.39088303602381e-07  8.29128435595773e-07 8.14092973246342e-07  1.28845590270464e-06 1.25630066092668e-06
-8.65774348697395e+00 1.73775992606291e-04  -2.14209478053492e+01   -4.43031878588347e+00 -4.43031878588347e+00  8.72755023172961e+00 8.72755023172961e+00  -7.67164331753599e-03 -7.88911967711803e-03  3.68145369041560e-03 3.89883505644193e-03  3.62530411155281e-07 3.56079614587090e-07  8.70675074499447e-07 8.54886203102329e-07  1.35301889609310e-06 1.31925239368332e-06
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-8.60884969939880e+00 1.82483700839471e-04  -2.14209478053492e+01   -4.43032005237434e+00 -4.43032005237434e+00  8.72755030281696e+00 8.72755030281696e+00  -8.05605989556102e-03 -8.28443371694662e-03  3.86592693984535e-03 4.09420102647668e-03  3.99772620175429e-07 3.92659142905023e-07  9.60118229262870e-07 9.42707390776806e-07  1.49201251844275e-06 1.45477723410404e-06
-8.58440280561122e+00 1.86999838338283e-04  -2.14209478053492e+01   -4.43032073361271e+00 -4.43032073361271e+00  8.72755034105987e+00 8.72755034105987e+00  -8.25543244072978e-03 -8.48945808515347e-03  3.96160154556100e-03 4.19552499734919e-03  4.19804749887427e-07 4.12334824756619e-07  1.00822861073639e-06 9.89945335960954e-07  1.56677549214943e-06 1.52767439239277e-06
-8.55995591182365e+00 1.91627741971902e-04  -2.14209478053492e+01   -4.43032144899250e+00 -4.43032144899250e+00  8.72755038122284e+00 8.72755038122284e+00  -8.45973907707300e-03 -8.69955641597608e-03  4.05964392198364e-03 4.29935655033126e-03  4.40840665721325e-07 4.32996431554335e-07  1.05874974612808e-06 1.03955031833112e-06  1.64528474971747e-06 1.60422434079366e-06
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-8.43772144288577e+00 2.16542994161668e-04  -2.14209478053492e+01   -4.43032560097710e+00 -4.43032560097710e+00  8.72755061437701e+00 8.72755061437701e+00  -9.55966477787891e-03 -9.83066285626956e-03  4.58747480920005e-03 4.85835463586930e-03  5.62928395717087e-07 5.52911756014684e-07  1.35196306885976e-06 1.32744649492359e-06  2.10093485326656e-06 2.04850305479783e-06
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-8.38882765531062e+00 2.27393705959189e-04  -2.14209478053492e+01   -4.43032756766531e+00 -4.43032756766531e+00  8.72755072483876e+00 8.72755072483876e+00  -1.00386875461826e-02 -1.03232649774959e-02  4.81734768509298e-03 5.10180097564194e-03  6.20757190203258e-07 6.09711556093637e-07  1.49084822239334e-06 1.46381309776221e-06  2.31676077490441e-06 2.25894273740622e-06
-8.36438076152305e+00 2.33021283862048e-04  -2.14209478053492e+01   -4.43032862552950e+00 -4.43032862552950e+00  8.72755078425948e+00 8.72755078425948e+00  -1.02871263201478e-02 -1.05787465007314e-02  4.93656820474042e-03 5.22806119237239e-03  6.51862592917817e-07 6.40263475280266e-07  1.56555285160655e-06 1.53716302932802e-06  2.43285090527378e-06 2.37213567565937e-06
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3.19900000000000e+00 2.45080099290896e+01  -6.12044798543033e-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  -2.02462380491102e-14 -1.46323360900826e-14  2.81500853551440e-14 1.98675769553120e-14  -3.48893672980875e-14 -2.42834031947669e-14
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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1.41437675350701e+00 4.11392167955001e+00  1.58225832467491e-08
1.43882364729459e+00 4.21573370922019e+00  1.33842837435518e-08
1.46327054108216e+00 4.32006540022399e+00  1.13076784056208e-08
1.48771743486974e+00 4.42697910956636e+00  9.53941417432755e-09
1.51216432865732e+00 4.53653873747394e+00  8.03444873674431e-09
1.53661122244489e+00 4.64880976558697e+00  6.75460545082730e-09
1.56105811623247e+00 4.76385929609643e+00  5.66740143676296e-09
1.58550501002004e+00 4.88175609184966e+00  4.74509896218896e-09
1.60995190380762e+00 5.00257061744858e+00  3.96393839410760e-09
1.63439879759519e+00 5.12637508136500e+00  3.30351498099085e-09
1.65884569138277e+00 5.25324347909819e+00  2.74627383980649e-09
1.68329258517034e+00 5.38325163740058e+00  2.27709580354913e-09
1.70773947895792e+00 5.51647725959789e+00  1.88295497216855e-09
1.73218637274549e+00 5.65299997203087e+00  1.55263294688283e-09
1.75663326653307e+00 5.79290137164644e+00  1.27647741761713e-09
1.78108016032064e+00 5.93626507476656e+00  1.04619582974325e-09
1.80552705410822e+00 6.08317676706408e+00  8.54677154790225e-10
1.82997394789579e+00 6.23372425477536e+00  6.95836592030935e-10
1.85442084168337e+00 6.38799751718036e+00  5.64479402653708e-10
1.87886773547094e+00 6.54608876038150e+00  4.56181093594863e-10
1.90331462925852e+00 6.70809247241338e+00  3.67181892491367e-10
1.92776152304609e+00 6.87410547971650e+00  2.94293946055394e-10
1.95220841683367e+00 7.04422700500848e+00  2.34819986309028e-10
1.97665531062124e+00 7.21855872658753e+00  1.86482388298997e-10
2.00110220440882e+00 7.39720483910361e+00  1.47361632026401e-10
2.02554909819639e+00 7.58027211583347e+00  1.15843218061300e-10
2.04999599198397e+00 7.76786997249700e+00  9.05721019197654e-11
2.07444288577154e+00 7.96011053265283e+00  7.04137310880701e-11
2.09888977955912e+00 8.15710869471238e+00  5.44208043181279e-11
2.12333667334669e+00 8.35898220061240e+00  4.18049314922557e-11
2.14778356713427e+00 8.56585170618702e+00  3.19124517250847e-11
2.17223046092184e+00 8.77784085328133e+00  2.42037616289787e-11
2.19667735470942e+00 8.99507634364975e+00  1.82356022651856e-11
2.22112424849699e+00 9.21768801468314e+00  1.36458490007414e-11
2.24557114228457e+00 9.44580891701008e+00  1.01404332649080e-11
2.27001803607215e+00 9.67957539401861e+00  7.48209659630053e-12
2.29446492985972e+00 9.91912716334599e+00  5.48073436335007e-12
2.31891182364730e+00 1.01646074003852e+01  3.98512969240990e-12
2.34335871743487e+00 1.04161628238582e+01  2.87590991524052e-12
2.36780561122245e+00 1.06739437835064e+01  2.05958026051123e-12
2.39225250501002e+00 1.09381043499523e+01  1.46350574374558e-12
2.41669939879760e+00 1.12088024067842e+01  1.03172439308931e-12
2.44114629258517e+00 1.14861997449201e+01  7.21484520053544e-13
2.46559318637275e+00 1.17704621593069e+01  5.00407362012786e-13
2.49004008016032e+00 1.20617595480132e+01  3.44184632359596e-13
2.51448697394790e+00 1.23602660137734e+01  2.34728741876607e-13
2.53893386773547e+00 1.26661599680460e+01  1.58701794787435e-13
2.56338076152305e+00 1.29796242376465e+01  1.06357851632227e-13
2.58782765531062e+00 1.33008461740193e+01  7.06412224076490e-14
2.61227454909820e+00 1.36300177652139e+01  4.64915238251436e-14
2.63672144288577e+00 1.39673357506328e+01  3.03137261157298e-14
2.66116833667335e+00 1.43130017386184e+01  1.95782909432017e-14
2.68561523046092e+00 1.46672223269502e+01  1.25226681137348e-14
2.71006212424850e+00 1.50302092263250e+01  7.93083623475174e-15
2.73450901803607e+00 1.54021793868913e+01  4.97222828845972e-15
2.75895591182365e+00 1.57833551279168e+01  3.08531515882419e-15
2.78340280561122e+00 1.61739642706641e+01  1.89438059160768e-15
2.80784969939880e+00 1.65742402745547e+01  1.15067676443129e-15
2.83229659318637e+00 1.69844223767035e+01  6.91278921923840e-16
2.85674348697395e+00 1.74047557349061e+01  4.10637718756045e-16
2.88119038076152e+00 1.78354915741645e+01  2.41133631667115e-16
2.90563727454910e+00 1.82768873368397e+01  1.39937519316338e-16
2.93008416833667e+00 1.87292068365197e+01  8.02357829285231e-17
2.95453106212425e+00 1.91927204156958e+01  4.54397265496101e-17
2.97897795591182e+00 1.96677051073412e+01  2.54102626093312e-17
3.00342484969940e+00 2.01544448004876e+01  1.40267313318298e-17
3.02787174348697e+00 2.06532304099010e+01  7.64084749957057e-18
3.05231863727455e+00 2.11643600499547e+01  4.10604556050551e-18
3.07676553106212e+00 2.16881392128074e+01  2.17599496180719e-18
3.10121242484970e+00 2.22248809509891e+01  1.13682396847341e-18
3.12565931863728e+00 2.27749060645070e+01  5.85291822672988e-19
3.15010621242485e+00 2.33385432925810e+01  2.96844581600262e-19
3.17455310621243e+00 2.39161295101248e+01  1.48245838939567e-19
3.19900000000000e+00 2.45080099290896e+01  7.28663572916051e-20
density.PCC>