Hello!
Could anyone give me a hint how to tackle this:
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We will start a new calculation from scratch.
We`ll perform a uniform sampling of the full BZ.
Computing the static inverse dielectric matrix
We are using matrix communication scheme
We are communicating via MPI
We are using no truncation
Reading header of WFN
ERROR: kgrid too large compared to unfolded nk
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x762c2b423960 in ???
#1 0x762c2b422ac5 in ???
#2 0x762c2b04251f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3 0x762c2b0969fc in __pthread_kill_implementation
at ./nptl/pthread_kill.c:44
#4 0x762c2b0969fc in __pthread_kill_internal
at ./nptl/pthread_kill.c:78
#5 0x762c2b0969fc in __GI___pthread_kill
at ./nptl/pthread_kill.c:89
#6 0x762c2b042475 in __GI_raise
at ../sysdeps/posix/raise.c:26
#7 0x762c2b0287f2 in __GI_abort
at ./stdlib/abort.c:79
#8 0x49ff1d in ???
#9 0x4a0b6a in ???
#10 0x4fcca9 in ???
#11 0x4dfbf8 in ???
#12 0x4080ec in ???
#13 0x762c2b029d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#14 0x762c2b029e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#15 0x408184 in ???
#16 0xffffffffffffffff in ???
--------------------------------------------------------------------------
prterun noticed that process rank 0 with PID 4384 on node Ubuntu exited on
signal 6 (Aborted).
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The problem is definitely caused by the fact that atoms have such positions:
ATOMIC_POSITIONS (alat)
Li -0.0522806139 0.0047078079 -0.0077501794
F 0.5190981925 0.4982802302 0.
5028311530because everything worked properly for the simple lattice with 0 0 0 and 0.5 0.5 0.5.
I need to try dynamic atoms.
I also share my epsilon.inp:
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epsilon_cutoff 10.0
number_bands 25
#frequency_dependence 2
#frequency_dependence_method 2
#plasma_freq 2
#fermi_level_relative 1
begin qpoints
0.000000000 0.000000000 0.001000000 1.0 1
0.000000000 0.000000000 0.200000000 1.0 0
0.000000000 0.000000000 0.400000000 1.0 0
0.000000000 0.200000000 0.200000000 1.0 0
0.000000000 0.200000000 0.400000000 1.0 0
0.000000000 0.200000000 0.600000000 1.0 0
0.000000000 0.200000000 0.800000000 1.0 0
0.000000000 0.400000000 0.400000000 1.0 0
0.000000000 0.400000000 0.600000000 1.0 0
0.200000000 0.400000000 0.600000000 1.0 0
end
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I will really appreciate your help!
Maksim Fadeev