LMO calculation for alkali atoms

[UlysseFerier]

XTB.txt Na+.txt

This ticket describes the issue encountered when calculating the different LMO with alkali atoms (Na+ or K+). XTB version : XTB/6.7.0. Here we focus on the LMO of Na+.

The command line is the following : xtb Na+.xyz --gbsa h2o --verbose --lmo --chrg 1 The input coordinates is the "Na+.txt" file and the results are in the "XTB.txt" file.

The Intel MKL ERROR with the matrix multiplication (Parameters 10 and 13) was encountered :

   *** convergence criteria satisfied after 3 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1                         -0.4351868             -11.8420 (LUMO)
         2                         -0.1510027              -4.1090
         3                         -0.1510027              -4.1090
         4                         -0.1510027              -4.1090
      -------------------------------------------------------------
                  HL-Gap           -0.4351868 Eh          -11.8420 eV
             Fermi-level                  NaN Eh               NaN eV
 
 localization/xTB-IFF output generation
 averaging CT terms over            1  virt. levels

Intel MKL ERROR: Parameter 13 was incorrect on entry to DGEMM .

Intel MKL ERROR: Parameter 13 was incorrect on entry to DGEMM .

Intel MKL ERROR: Parameter 13 was incorrect on entry to DGEMM .
 dipole moment from electron density (au)
     X       Y       Z   
   0.0000   0.0000   0.0000  total (Debye):    0.000
cpu  time for init local    0.08 s
wall time for init local    0.00 s
 doing rotations ...
 initialization of trafo matrix to unity
 doing transformations ...

Intel MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
 lmo centers(Z=2) and atoms on file <lmocent.coord>
 LMO Fii/eV  ncent    charge center   contributions...
 files:
 coordprot.0/xtbscreen.xyz/xtblmoinfo/lmocent.coord
 with protonation site input, xtbdock and
 LMO center info written
 

 SCC (total)                   0 d,  0 h,  0 min,  0.087 sec
 SCC setup                      ...        0 min,  0.002 sec (  1.828%)
 Dispersion                     ...        0 min,  0.001 sec (  1.061%)
 classical contributions        ...        0 min,  0.001 sec (  0.620%)
 integral evaluation            ...        0 min,  0.001 sec (  0.943%)
 iterations                     ...        0 min,  0.076 sec ( 87.142%)
 molecular gradient             ...        0 min,  0.004 sec (  4.639%)
 printout                       ...        0 min,  0.003 sec (  3.475%)

Also, the HOMO and HOMO-LUMO gap energies were calculated to be 0 as shown in the summary of the electronical properties of Na+ :

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy               0.081651941414 Eh    ::
         :: total w/o Gsasa/hb         0.104066244016 Eh    ::
         :: gradient norm              0.000000000000 Eh/a0 ::
         :: HOMO-LUMO gap              0.000000000000 eV    ::
         ::.................................................::
         :: HOMO orbital eigv.         0.000000000000 eV    ::
         :: LUMO orbital eigv.       -11.842035706478 eV    ::
         ::.................................................::
         :: SCC energy                 0.081651941414 Eh    ::
         :: -> isotropic ES            0.195485566667 Eh    ::
         :: -> anisotropic ES          0.000000000000 Eh    ::
         :: -> anisotropic XC          0.000000000000 Eh    ::
         :: -> dispersion              0.000000000000 Eh    ::
         :: -> Gsolv                  -0.113833625253 Eh    ::
         ::    -> Gelec               -0.091419322651 Eh    ::
         ::    -> Gsasa               -0.024271745729 Eh    ::
         ::    -> Ghb                  0.000000000000 Eh    ::
         ::    -> Gshift               0.001857443127 Eh    ::
         :: repulsion energy           0.000000000000 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               1.000000000000 e     ::
         ::.................................................::
         :: atomisation energy        -0.248748691235 Eh    ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

The same issues are found when calculating the LMO of K+.