Qball in Quartz is giving this strange message, it looks like Lapack is called with the wrong flags (but still runs).
<etotal_int scf_iter="199"> 1855.08956212 </etotal_int>
<eigenvalue_sum> 537.19408940 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = -0.12079958 ( using -0.12079958 ) -->
Intel MKL ERROR: Parameter 4 was incorrect on entry to ZLACPY.
Intel MKL ERROR: Parameter 4 was incorrect on entry to ZLACPY.
Intel MKL ERROR: Parameter 4 was incorrect on entry to ZLACPY.
This is the input:
set force_complex_wf ON
set nrowmax 32
54_LDA.sys # load system
set xc LDA
set ecut 30 rydberg
set wf_dyn PSDA
set ecutprec 4 rydberg
set nempty 30
set smearing fermi
set smearing_width 350 kelvin
set charge_mix_coeff 0.6
randomize_wf
set threshold_scf 1e-6 4
status
run 0 200 5
This are related links:
https://software.intel.com/en-us/mkl-developer-reference-fortran-2018-beta-lacpy
https://software.intel.com/en-us/forums/intel-math-kernel-library/topic/299717
It seems that maybe a matter of recompiling qball with a more recent version of MKL.
Qball in Quartz is giving this strange message, it looks like Lapack is called with the wrong flags (but still runs).
This is the input:
This are related links:
https://software.intel.com/en-us/mkl-developer-reference-fortran-2018-beta-lacpy
https://software.intel.com/en-us/forums/intel-math-kernel-library/topic/299717
It seems that maybe a matter of recompiling qball with a more recent version of MKL.