Dear Valentina Vetere,

You asked a question about TOO MANY NODES in the Dirac output:
This is only an internal Dirac warning message, that the calculated
numerical spinor
has too many nodes (goes through zero too many times).
The Dirac will correct itself,
and try a different starting point to get a correct number of nodes.
If one gets the message: converged at cycle ..,
then everything is correct at the end.

Question low f-spinor energies:
The Dirac program uses the approximate X-alpha (alpha=0.7) potential,
and uses spherical symmetry, and the ADF program uses the approximate LDA
potential as default.
The experimental ground state configuration of La does not (have to)
match the X-alpha or LDA
ground state electron configuration, since both functionals are approximate.

best regards
Erik van Lenthe
----------------------------------------------------------------------
Dr. Erik van Lenthe, Scientific Computing & Modelling NV
Vrije Universiteit, Theoretische Chemie, De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
Phone: +31 20 44 47625 FAX: +31 20 44 47629
e-mail: vanlenthe@scm.com WWW: http://www.scm.com
----------------------------------------------------------------------

You wrote:

>hello,
>I have strange results for the La atoms with the ZORA/QZ4P basis set
>
>First the DIRAC output gives strange low energy eigenvalue for the f empty
>shells and this message TOO many nodes:
>
> DIRAC 2003.01 RunTime: Feb20-2004 16:08:48
>1
> LANTHANUM ATOM all electron RELATIVISTIC
> N J RN H ZN XION ANUC
> 1000 22100.00000000 54.23252343 57.00000000 0.00000000 138.920000
> PH PHI EPS DEL DELRVR
> 0.30 0.30 2500.00 0.00001000 0.00001000
> IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR
> 1 300 0 0 0 0 0
> XALPHA XLATTER RNUC
> 0.70000000 0.00000000 0.00000000
> XN XL XJ XE XZ XDELL
> 1.0 0.0 0.5 -2600.000 2.000 0.00000
> 2.0 0.0 0.5 -425.000 2.000 0.00000
> 2.0 1.0 0.5 -425.000 2.000 0.00000
> 2.0 1.0 1.5 -425.000 4.000 0.00000
> 3.0 0.0 0.5 -100.000 2.000 0.00000
> 3.0 1.0 0.5 -100.000 2.000 0.00000
> 3.0 1.0 1.5 -100.000 4.000 0.00000
> 3.0 2.0 1.5 -80.000 4.000 0.00000
> 3.0 2.0 2.5 -80.000 6.000 0.00000
> 4.0 0.0 0.5 -22.000 2.000 0.00000
> 4.0 1.0 0.5 -20.000 2.000 0.00000
> 4.0 1.0 1.5 -20.000 4.000 0.00000
> 4.0 2.0 1.5 -11.000 4.000 0.00000
> 4.0 2.0 2.5 -11.000 6.000 0.00000
> 5.0 0.0 0.5 -3.000 2.000 0.00000
> 5.0 1.0 0.5 -2.200 2.000 0.00000
> 5.0 1.0 1.5 -2.200 4.000 0.00000
> 4.0 3.0 2.5 -1.000 0.000 0.00000
> 4.0 3.0 3.5 -1.000 0.000 0.00000
> 5.0 2.0 1.5 -0.500 1.000 0.00000
> 5.0 2.0 2.5 -0.500 0.000 0.00000
> 6.0 0.0 0.5 -0.200 2.000 0.00000
> ICORP= 0 NPCL= 0 DEMP=0.00 PEPS=0.000000
> R(1)= 0.1000000E-05 D= 0.1018610E+01 RNUC= 0.0000000E+00
> TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1719508E+00 -0.1687851E+00 -0.1656195E+00
> TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1609952E+00 -0.1580193E+00 -0.1550434E+00
> TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1691465E+00 -0.1642969E+00 -0.1594473E+00
> TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1583823E+00 -0.1535950E+00 -0.1488077E+00
> TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1616271E+00 -0.1568182E+00 -0.1520094E+00
> TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1510701E+00 -0.1462256E+00 -0.1413810E+00
> TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1568558E+00 -0.1522115E+00 -0.1475672E+00
> TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1463452E+00 -0.1417534E+00 -0.1371616E+00
> TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1538529E+00 -0.1518394E+00 -0.1498258E+00
> TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1434291E+00 -0.1412353E+00 -0.1390416E+00
> converged at cycle 45 DENSITY AVERAGING 0.1536
> MAXIMUM ERROR IN R.V(R) IS 0.79502739E-05
> Q,EY,EV,EZ,ESUM,ETOT,RHO 0.570000E+02 -0.268858E+03 -0.143679E+05
>-0.206761E+05 -0.527389E+04 -0.849520E+04 0.102406E-04
>
>
> DIRAC CALCULATION
>1 LANTHANUM ATOM all electron RELATIVISTIC
>
>
> EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0.
>NUCLEAR RADIUS= 0.000E+00
>ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV.
>
> 1S1/2 1.0 0.0 0.5 2.000 -0.1422330E+04 0.5173691E-04
> 2S1/2 2.0 0.0 0.5 2.000 -0.2264683E+03 0.4168566E-04
> 2P1/2 2.0 1.0 0.5 2.000 -0.2137167E+03 0.4362626E-04
> 2P3/2 2.0 1.0 1.5 4.000 -0.1985307E+03 0.4292648E-04
> 3S1/2 3.0 0.0 0.5 2.000 -0.4843116E+02 0.2649627E-04
> 3P1/2 3.0 1.0 0.5 2.000 -0.4303720E+02 0.2728922E-04
> 3P3/2 3.0 1.0 1.5 4.000 -0.4007676E+02 0.2653231E-04
> 3D3/2 3.0 2.0 1.5 4.000 -0.3058853E+02 0.2852151E-04
> 3D5/2 3.0 2.0 2.5 6.000 -0.2995388E+02 0.2825535E-04
> 4S1/2 4.0 0.0 0.5 2.000 -0.9748671E+01 0.1374589E-04
> 4P1/2 4.0 1.0 0.5 2.000 -0.7761730E+01 0.1345308E-04
> 4P3/2 4.0 1.0 1.5 4.000 -0.7126990E+01 0.1291992E-04
> 4D3/2 4.0 2.0 1.5 4.000 -0.3861952E+01 0.1206701E-04
> 4D5/2 4.0 2.0 2.5 6.000 -0.3751700E+01 0.1190214E-04
> 5S1/2 5.0 0.0 0.5 2.000 -0.1405674E+01 0.4794592E-05
> 5P1/2 5.0 1.0 0.5 2.000 -0.8623390E+00 0.4126173E-05
> 5P3/2 5.0 1.0 1.5 4.000 -0.7680189E+00 0.3868242E-05
> 4F5/2 4.0 3.0 2.5 0.000 -0.1491505E+00 0.8158603E-05
> 4F7/2 4.0 3.0 3.5 0.000 -0.1388007E+00 0.8067015E-05
> 5D3/2 5.0 2.0 1.5 1.000 -0.9371587E-01 0.1983177E-05
> 5D5/2 5.0 2.0 2.5 0.000 -0.8689761E-01 0.1913242E-05
> 6S1/2 6.0 0.0 0.5 2.000 -0.1153200E+00 0.9074530E-06
>
>
> NUCLEAR CHARGE= 57.000000
> INTEGRAL OF CHARGE DENSITY= 57.000000
>
>
>second the CREATE La gives also The good electronic configuration but the f
>shells are low in energy:
>(INPUT FILE)
>Create La file=/users/vetere/adfhome/atomicdata/ZORA/QZ4P/La
>relativistic ZORA
>Corepotentials t12.rel &
> La 1
>End
>End Input
>
>OUTPUT
>
> Orbital Energies, all Irreps
> ========================================
>
> Irrep no. (spin) Occup E (au) E (eV)
> ---------------------------------------------------------------------------
> S 1 2.00 -0.14208350414595E+04 -38662.9044
> S 2 2.00 -0.22620322875923E+03 -6155.3056
> P 1 6.00 -0.20279011623360E+03 -5518.2021
> S 3 2.00 -0.48375795776884E+02 -1316.3729
> P 2 6.00 -0.40905702459870E+02 -1113.1013
> D 1 10.00 -0.30162178552897E+02 -820.7550
> S 4 2.00 -0.97588800629587E+01 -265.5527
> P 3 6.00 -0.73280604903726E+01 -199.4068
> D 2 10.00 -0.38137776166791E+01 -103.7782
> S 5 2.00 -0.14351585059352E+01 -39.0527
> P 4 6.00 -0.82562623456766E+00 -22.4664
> F 1 0.00 -0.17078105934360E+00 -4.6472
> S 6 2.00 -0.14000903403834E+00 -3.8098
> D 3 1.00 -0.11786817429409E+00 -3.2074
> P 5 0.00 -0.51112047775327E-01 -1.3908
> S 7 0.00 0.24533275409886E-02 0.0668
> D 4 0.00 0.36558281039885E-01 0.9948
>
>
>What is the problem?
>
>
>Thank you for the help
>valentina
>
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>
Received on 2004-03-02 10:34:17