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

[Gavin Abo]

In case.in1(c), the lapw1 program expects to read a line similar to:

K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband

With regards to the "Invalid k-point file on unit   0" error below, the 
important part is:

K-VECTORS FROM UNIT:4

The "K-VECTORS FROM UNIT:" must be there with no handmade changes to 
it.  For example, a space cannot be put in front of it:

(space)K-VECTORS FROM UNIT:

In the above where the "4" is, there must be a value greater than 1 but 
less than 100.  It must also read that line and not a blank line.

For example, if the ndiff value and number ENERGY PARAMETER lines does 
not match, it can lead to that error as seen in the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16452.html

If that doesn't help solve the problem, you probably need send the 
entire case.in1(c) file as an attachment (or a link to the file if it is 
too big for the mailing list, e.g., Google Drive).

On 3/7/2020 3:30 AM, pboulet wrote:
> 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>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200307/d6cb4b6c/attachment.html>