[Wien] nlvdw crash with wirn2k_18.2

[Dr. K. C. Bhamu]

On Fri, Sep 28, 2018 at 2:26 AM Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear Dr. Tran,
>
> This is for nlvdw (optB88_vdw)  with Wien2k_18.2.
>
> I encountered the similar error that some one has already reported [1].
> error messages [2].
>
> I see lnsmax is already update to 5 in latest Wien2k version. I also tried
> to increase it upto 6 but it does not solve the problem.
>
> I am having mkl version 2013 with fftw3.
>
> cell optimization with
> min_lapw -j "run_lapw -ec 0.00001  -cc 0.0001 -p -fc 1 -i 100 -nlvdw"
> -----------------------case.in0---------------------
> TOT  EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA
> (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
> NR2V      IFFT      (R2V)
>    90   90   90    2.00  1    min IFFT-parameters, enhancement factor,
> iprint
>
>
> [1].
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17712.html
> [2].
> a.
> running nlvdw in single mode
> **  nlvdw crashed!
> 24.875u 0.054s 0:26.00 95.8%    0+0k 0+72io 192pf+0w
> error: command   /home/kcbhamu/Wien2k_18/nlvdwpara nlvdw.def   failed
>
> >   stop error
>
> b.
> cat *error
> **  Error in Parallel nlvdw
> **  nlvdw STOPPED at Fri Sep 28 02:04:49 IST 2018
> **  check ERROR FILES!
>
> c.
> DSTART ENDS
> DSTART ENDS
> DSTART ENDS
> cat: No match.
> grep: *scf1*: No such file or directory
> grep: lapw2*.error: No such file or directory
>
> Please let me know what addition information I can provide.
>
> Kind regards
>
> Bhamu
>
>
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