Also, what compiler and version are you using? Errors like that seem
common among the 2016/2017/2018 Intel Fortran compilers [
https://www.mail-archive.com/[email protected]/msg17542.html
]. You could possibly try gfortran or the pre-built executables just to
see if it caused by your compiler [
https://www.mail-archive.com/[email protected]/msg17982.html
].
For example, I'm using the 2013 Intel Fortran compiler:
username@computername:~/Desktop$ ifort -v
ifort version 14.0.1
I don't know for sure, but it looks like your error message does not
come from WIEN2k 18.2 but an older version. If so, the latest version
might resolve the error.
I'm using WIEN2k 18.2:
username@computername:~/Desktop$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_18.2 (Release 17/7/2018)
My version also has the ScaleDiag.F fixes to the mixer (i.e.,
ScaleDiag.patch [
https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ]).
I tried a quick test calculation with the structure parameters you gave
for a couple scf cycles, and it seems to run fine:
username@computername:~/wiendata$ mkdir NaMnO2
username@computername:~/wiendata$ cd NaMnO2
username@computername:~/wiendata/NaMnO2$ makestruct_lapw
...
TITLE :NaMnO2
...
Would you like to enter Spacegroup or Lattice (S/L)(def=S)? S
SPACE GROUP: (type ENTER or give first LETTER for a list)
give SPACE GROUP as SYMBOL or NUMBER: B2/m
Info: space group is : 12 Cxz B2/m -B2x
Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):b
Lattice PARAMETERS as a b c (1 or 3 numbers - if you specify only 1
number, a cubic system is assumed):
10.720416 11.929841 5.397058
ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0
90.0):90 90 122.34
NUMBER INEQUEVALENT ATOMS :3
ATOM 1 (ELEMENT): Na
POSITION OF ATOM Na as X,Y,Z (def=0 0 0) :0.5 0.5 0.5
ATOM 2 (ELEMENT): Mn
POSITION OF ATOM Mn as X,Y,Z (def=0 0 0) :0 0 0
ATOM 3 (ELEMENT): O
POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0.5017 0.2294 0
...
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)
2
...
rerun setrmt ?(y,N) (def=N):
N
...
The file init.struct has been created
for modifications of your input you can also edit file datastruct and run
Tmaker / setrmt init -r X individually
username@computername:~/wiendata/NaMnO2$ cp init.struct NaMnO2.struct
username@computername:~/wiendata/NaMnO2$ init_lapw -b
...
init_lapw finished ok
username@computername:~/wiendata/NaMnO2$ run_lapw -ec 0.001
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
ec cc and fc_conv 0 1 1
in cycle 2 ETEST: 0 CTEST: 0
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
ec cc and fc_conv 0 1 1
in cycle 3 ETEST: 0 CTEST: 0
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
ec cc and fc_conv 0 1 1
...
On 10/4/2018 3:38 PM, Laurence Marks wrote:
1) What version of Wien2k are you using?
2) What does "cat *.error" show?
This almost certainly has nothing to do with -ec, k-points. Changing
ulimit is obsolete (unless you are using an obsolete version of
Wien2k). This might be an error in mixer, but is more likely to be a
setup error. However, without more information it is not possible to
say (yet).
On Thu, Oct 4, 2018 at 4:32 PM Eric Kenney <[email protected]
<mailto:[email protected]>> wrote:
I'm having an issue with segmentation faults during LAPW cycles.
I keep getting segmentation faults after running a standard
run_lapw command:
run_lapw -ec 0.001
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
mixer 00000000004827DD Unknown Unknown
Unknown
libpthread-2.12.s 00000032F8C0F7E0 Unknown Unknown
Unknown
mixer 0000000000415054 MAIN__ 999
mixer.F
mixer 000000000040475E Unknown Unknown
Unknown
libc-2.12.so
<https://urldefense.proofpoint.com/v2/url?u=http-3A__libc-2D2.12.so&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_GDrA5gqSzwOUAk1SVsST692GzqxkO1n72mdGQGj3Yg&s=5C-9xGUj4eezgpBLcDSWyPjOahdmBgTkuZNTguIq8YQ&e=>
00000032F841ED1D __libc_start_main Unknown Unknown
mixer 0000000000404669 Unknown Unknown
Unknown
> stop error
Naturally, I've been going through the mailing list and trying to
deduce what the issue here is. The error occurs for a large range
of RKmax values (5-8) and a large range of K mesh values
(1000-10000). It occurs for -ec 0.001 to -ec 0.0000001, giving a
large range on convergences. I've tried ulimit, but my cluster
does not appear to have that command installed, nor do I think it
is the issue.
Interestingly, I haven't had this issue in the past with other
lattices. This lattice is NaMnO2 in the B2/m setting; imported
straight from a .cif file from Springer Materials. I've done x
nn, x sgroup and, x symmetry all manually, and there seems to be
no obvious issues here. For reference, the lattice parameters are
as follows:
a=10.720416 b=11.929841 c=5.397058 90.000000 90.000000 122.340000
NA X=0.50000000 Y=0.50000000 Z=0.50000000
Mn X=0.00000000 Y=0.00000000 Z=0.00000000
O X=0.50170000 Y=0.22940000 Z=0.00000000
4 atoms per unit cell.
Thank you, and have a nice day!
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu> ;
Corrosion in 4D: MURI4D.numis.northwestern.edu
<http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program for gender equity,
www.cfw.org/100-percent <http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
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