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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+.
The text was updated successfully, but these errors were encountered:
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 :
Also, the HOMO and HOMO-LUMO gap energies were calculated to be 0 as shown in the summary of the electronical properties of Na+ :
The same issues are found when calculating the LMO of K+.
The text was updated successfully, but these errors were encountered: