[Wien] Segmentation fault

[andyalex]

Hi Wien2k users,

My calculation was crashed when I was  calculating the water absorption problem on the TiO2 surface. It is the  10th version of Wien2k. I ran the code in parallel mode via command  line.  Then I got the report said lapw2 crashed with Fermi5 error.

 I have checked these files:

 The case.dayfile:
 lapw2Q -p   (15:00:25) running LAPW2 in parallel mode
 **  LAPW2 crashed!
 0.346u 0.150s 0:00.48 102.0%    0+0k 0+0io 0pf+0w
 error: command   /opt/Virgin_10.1/lapw2Qpara lapw2Q.def   failed

>   stop error
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
the lapw2.error:

Error in LAPW2
 'RTBIS' - Root must be bracketed for bisection.
**  testerror: Error in Parallel LAPW2

 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
 STDOUT file:
  Average Hessian Eigenvalue    140.0 mRyd/au^2, Frequency  308.34 cm-1
  Min & Max of Eigenvalues, mRyd/au^2     15.6  3981.1
  Min & Max frequencies, cm-1    78  7217
  Check .minpair, the estimate, and output in 
  /home/tio21/recons4.outputpair
 2.262u 0.273s 0:01.93 131.0%    0+0k 0+0io 16pf+0w
 Segmentation fault
 50.443u 0.314s 0:50.78 99.9%    0+0k 0+0io 0pf+0w
 error: command   /opt/Virgin_10.1/dstart dstart.def   failed
 ec cc and fc_conv 0 0 1
 in cycle 2    ETEST: 0   CTEST: 0
 
 I could not solve this problem by myself. Does anyone know what happened?
 
 thanks,
 Andy

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