Hi, The SCF calculation stops at the mixing stage (mixer) after the first iteration. I tried to execute each program step by step
lapw0 lapw0.def
lapw1 lapw1.def
lapw2 lapw2.def
lcore lcore.def
x dstart -lcore
mixer mixer.def
and I get:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
I changed the mixing factor in .msec, and it still fails the same way.
The SRC_mixer/compile.msg has no errors.
Input files are attached.
Thanks,
Daniel
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Details
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I am running wien2k version 14.2 on a machine of type cluster with Fedora
20 operating system, ifort (IFORT) 14.0.1 20131008 fortran compiler, and
default math libraries.
The purpose of my calculations is to get a good density to perform QTAIM.
I am using w2web with the default values and 80 k-points in full BZ.
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btdmttf_tcnq.struct
Description: Binary data
btdmttf_tcnq.in0
Description: Binary data
btdmttf_tcnq.in1
Description: Binary data
btdmttf_tcnq.in2
Description: Binary data
btdmttf_tcnq.inc
Description: Binary data
btdmttf_tcnq.inm
Description: Binary data
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