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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Phone: +43-1-58801-165300
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