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<div dir="auto">Unfortunately the old run (which had dft+u also) crashes now in ph.x with<br />
Calculating the dnsorth_cart matrix...<br />
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br />
Image PC Routine Line Source <br />
<br />
ph.x 00000000011A1B4A Unknown Unknown Unknown<br />
libpthread-2.26.s 0000151D8E9112D0 Unknown Unknown Unknown<br />
ph.x 00000000006E57F0 dwfc_ 41 dwfc.f90<br />
ph.x 0000000000689263 dnsq_orth_ 187 dnsq_orth.f90<br />
ph.x 00000000005BD424 phq_init_ 309 phq_init.f90<br />
ph.x 0000000000588164 initialize_ph_ 98 initialize_ph.f90<br />
ph.x 000000000051C1C9 do_phonon_ 85 do_phonon.f90<br />
ph.x 0000000000412ABD MAIN__ 78 phonon.f90<br />
---<br />
<br />
I am getting effective charges that sum far from zero. I am using the latest develop code of ph.x but I found old runs from 2017 that show the same effect in a similar (but different) system. I can rerun the old job and make sure I get similar results, but this is a big system so maybe someone knows why this is happening? I am using DF2 vdW, pbe gga, and it is spin polarized, so everything has to work!<br />
<br />
<br />
I attach old and new (in the tar file) runs. Any help[ would be greatly appreciated. I also attached a file that lists the sums.<br />
<br />
Sincereky,<br />
<br />
Ron</div>
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Carnegie Institution for Science<br />
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