[Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

[pboulet]

Dear all,

I am performing SCF calculations on rather big compounds and for two of them, containing 27 and 52 inequivalent atoms, I have the following error message in the lapw1.error files:
'INILPW' - Invalid k-point file on unit   0

I am using Wien2k 18.1.

I have set few k-points for these calculations: 25 (div:  10 10  1) and 10 (div:   8  8  1), respectively. The cells are tetragonal, with very large c compared with a and b (ratios of about 6 and 20).

I have set HDLOs, as suggested during the init_lapw process. Here are my settings in case.in1c (last line):
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
 0   -6.12     0.0001 STOP 1
 1    0.30     0.0000 CONT 1
 1   -3.79     0.0001 STOP 1
 2    0.30     0.0005 CONT 1
 2   -1.20     0.0005 STOP 2

I have also set a broadening of the electrons, as the compounds should be semi-metals: TEMPS 0.010, in case.in2c.

Note that, I have set these features for other, similar  compounds, and got no problem, so I guess these are not the issue.

Of course, the jobs are running in parallel (MPI): 6 and 8 nodes for the smallest and biggest compound, respectively. Each node is composed of 24 CPUs.

The k-points are distributed this way:
- smallest compound: 5 k-pts on 1 node and 4 k-pts on 5 nodes
- biggest compound: 2k-pts on 2 nodes and 1 k-pts on 6 nodes
So clearly, there are CPUS with 0 k-pts. 

Here is a piece of one of the log files I get from the queuing (SLURM) system:
LAPW0 END
[1]    Done                          srun -K1 /scratch/cnt0022/pmc6881/paboulet/wien2k/.18.1/lapw0_mpi lapw0.def >> .time00
mv: impossible to evaluate « Mn7Si12.vector_1 »: No file or directory of this type
mv: impossible to evaluate « Mn7Si12.vector_2 »: No file or directory of this type
mv: impossible to evaluate « Mn7Si12.vector_3 »: No file or directory of this type
mv: impossible to evaluate « Mn7Si12.vector_4 »: No file or directory of this type
mv: impossible to evaluate « Mn7Si12.vector_5 »: No file or directory of this type
mv: impossible to evaluate « Mn7Si12.vector_6 »:No file or directory of this type

These files exist, but there are, as expected, empty.

What could be the problem?

Thank you for your help and time,
Best regards,
Pascal


Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>








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