[Wien] nlvdw crash with wirn2k_18.2

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Thu Sep 27 22:56:41 CEST 2018


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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