[Wien] hf error -monolayer

[Peter Blaha]

Hmm.
You mentioned that the first bulk MoS2 calculation worked also with hf, 
but the second one not.
What is the difference between them ?

Did you use   init_hf  script properly ?

The error is due to    bulk.in0
What is in this file ?


Am 25.07.2023 um 00:30 schrieb Brik Hamida:
> Dear
> I succeeded in installing Wien2k.23.2 as you advised me.
> Now , Init_lapw and run_lapw finished ok .
> Again , I tried to do hf_calculation for MoS2.bulk , the hf_calculation 
> is well done. I tried hf_calculation for the second time for MoS2 bulk, 
> there is a stop error.
> I tried for another bulk or monolayer , there is also the same stop error :
> 
> *)Show dayfile:
> 
> Calculating bulk in /home/hmd/WIEN2k/bulk
> on hmd-host with PID 9994
> using WIEN2k_23.2 (Release 9/3/2022) in /home/hmd/wien23
> 
> 
>      start (24 جويلية, 2023 CET 11:03:15 م) with lapw0 (40/99 to go)
> 
>      cycle 1 (24 جويلية, 2023 CET 11:03:15 م) (40/99 to go)
> 
>  >   lapw0 -grr   (23:03:15) 3.254u 0.450s 0:00.60 616.6% 0+0k 
> 200+8024io 1pf+0w
>  >   lapw0       (23:03:15) 2.475u 0.398s 0:00.41 697.5% 0+0k 0+3272io 
> 0pf+0w
>  >   lapw1       (23:03:16) 5.567u 3.987s 0:01.23 775.6% 0+0k 0+10624io 
> 8pf+0w
>  >   lapw1       (23:03:17) 17.785u 12.705s 0:03.99 763.9% 0+0k 
> 0+31400io 15pf+0w
>  >   lapw2 -fermi       (23:03:21) 0.106u 0.165s 0:00.03 866.6% 0+0k 
> 0+1032io 3pf+0w
>  >   lapw2 -hf -redklist -fermi       (23:03:21) 0.103u 0.134s 0:00.03 
> 766.6% 0+0k 0+776io 4pf+0w
>  >   lapw2         (23:03:21) 1.969u 2.892s 0:00.75 646.6% 0+0k 0+2856io 
> 6pf+0w
>  >   lcore   (23:03:22) 0.064u 0.004s 0:00.06 100.0% 0+0k 0+2736io 0pf+0w
>  >   hf   -mode1   -redklist       (23:03:22) 3.033u 2.426s 0:00.71 
> 767.6% 0+0k 5880+48io 45pf+0w
> error: command   /home/hmd/wien23/hf hf.def   failed
> 
>  >   stop error
> 
> *) Show STDOUT:
> STOP  LAPW0 END
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW1 END
> STOP LAPW2 - FERMI; weights written
> STOP LAPW2 - FERMI; weights written
> STOP  LAPW2 END
> STOP  CORE  END
> At line 126 of file read_rhoval.f (unit = 5, file = 'bulk.in0')
> Fortran runtime error: End of file
> 
> Error termination. Backtrace:
> #0  0x14d1a14c4d21 in ???
> #1  0x14d1a14c5869 in ???
> #2  0x14d1a14c654f in ???
> #3  0x14d1a1709c5b in ???
> #4  0x14d1a1702e26 in ???
> #5  0x14d1a1703dc9 in ???
> #6  0x564c506194f6 in ???
> #7  0x564c50609a44 in ???
> #8  0x564c505434de in ???
> #9  0x14d1a113e082 in __libc_start_main
> at ../csu/libc-start.c:308
> #10  0x564c5054350d in ???
> #11  0xffffffffffffffff in ???
> 
>  >   stop error
> *)Error files:
> home/hmd/WIEN2k/bulk/hf.error  : error in hf
> 
> I would like to note that I have the same situation with wien17, wien18 
> and wien14 as I mentioned in the previous messages .
> Can Someone help me please .
> Thanks
> 
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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