I experienced a problem with dstart of version 17.1, an error appears as given below when running a calculation for the attached structure (initialisation with defaults). A closer look, however, shows that this error does not result from lapw2 but from dstart. (I found NANs in some files used by lapw0, lapw1, lapw2.)
No error appears when initializing the calculation with dstart from Version
16.1
(only dstart, but all other routines from 17.1).
The problem appears not for just this structure file but also for other similar
compounds (I checked carefully)
The dstart problem does not appear for all systems, other test cases (elements
and binaries) seem to be ok.
> stop error
lapw2c 0000000000403A29 Unknown Unknown Unknown
libc-2.22.so 00002AC0C1EA06E5 __libc_start_main Unknown Unknown
lapw2c 0000000000403B1E Unknown Unknown Unknown
lapw2c 00000000004881F8 MAIN__ 375 lapw2_tmp_.F
lapw2c 0000000000446600 fermi_ 111 fermi_tmp_.F
lapw2c 000000000044715C fermi_tetra_ 515 fermi_tmp_.F
lapw2c 00000000004EE7DC Unknown Unknown Unknown
lapw2c 00000000004BCB33 Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (59): list-directed I/O syntax error, unit 30, file
/home/fecher/Bands_Work/Wien2k/test/test/test.energy
LAPW1 END
LAPW0 END
For those that are wondering why I calculate that, see: T Gruner et al., Nature
Physics (2017) DOI: 10.1038/NPHYS4191
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
PtPdLuIn_SO_aexp.struct
Description: PtPdLuIn_SO_aexp.struct
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