[QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM

[Paolo Giannozzi]

It is not necessarily a serious problem: most likely it means that the 
output dimension of an array is zero. It may happen under some 
circumstances and if there is not a safeguard in the code you may get 
that message, but it may (or may not) have no consequences. It would be 
useful to see an output where this probel occurs

Paolo

On 08/09/2023 16:23, Aziz Ogutlu wrote:
> Dear QE community,
> 
> We're using Quantum Espresso 7.1 on HPC system. When we run pw.x like this:
> 
> ...
> 
> mpirun pw.x < scf.in > scf.out
> 
> ...
> 
> On scf.out file there is error messages like this:
> 
> ...
> 
> Intel MKL ERROR: Parameter 10 was incorrect on entry to ZGEMM .
> 
> ...
> 
> scf.in file is like this:
> 
> ...
> 
> &CONTROL
>      calculation='vc-relax',
>      pseudo_dir = '/Research/QE/pseudo',
>      outdir='./'
>      prefix=fec,
>      verbosity= 'high',
>      wf_collect=.true.,
>      tprnfor = .true.,
>      tstress = .true.
> /
> &SYSTEM
>      ibrav=0,
>      nat = 4,
>      ntyp = 2,
>      ecutwfc = 90,
>      ecutrho = 800,
>      occupations = fixed
>      smearing = gauss
>      starting_magnetization(1) = 3.0
>      starting_magnetization(2) = 3.0
>      !noncolin =.true.
>      !lspinorb =.true.
>      force_symmorphic=.true.
> /
> &ELECTRONS
>      electron_maxstep=500
>      conv_thr=1d-08,
>      mixing_beta=0.3d0,
>      startingwfc='random'
>      diagonalization='cg'
> /
>   &ions
>    ion_dynamics='bfgs'
>   /
> &CELL
>    cell_dynamics = 'bfgs'
>    !cell_dofree='2Dxy'
>   /
> 
> ATOMIC_SPECIES
>   Fe 55.850 Fe.upf
>   C 12.001 C.upf
> 
> ATOMIC_POSITIONS crystal
> Fe           0.2500002150       0.2500002090       0.4999999625
> Fe           0.7499997590       0.7499997910       0.4999999625
> C            0.2499999040       0.7500000480       0.4774516038
> C            0.7500000060       0.2499999030       0.5225483962
> 
> CELL_PARAMETERS angstrom
>        3.4881110791       0.0000014957       0.0000000000
>       -0.0000008267       3.4881110144       0.0000000000
>        0.0000000000       0.0000000000      28.1175561443
> 
> K_POINTS automatic
> 16 16 1 0 0 0
> 
> HUBBARD (ortho-atomic)
> U Fe-3d 3.0
> 
> ...
> 
> What can the error be about?
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216