Hi,
I am a bit late to this thread, but I wanted to point to this earlier
post where I had the same problem:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html
I /think/ I found that the error happened with gfortran but not ifort
(which might help explain how the bug slipped through). This thread
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07949.html
also discusses evidently the same issue. But about -fno-whole-file,
note that on my machine (gfortran 4.8), the docs say “The
'-fno-whole-file' option is deprecated and may lead to wrong code”; in
gfortran 4.9 the option was effectively removed
<https://gcc.gnu.org/wiki/GFortran/News#gfortran_4.9>. Anyhow I do not
see how -fno-whole-file relates to the end-of-file issue.
Finally there is this gcc bug report:
https://gcc.gnu.org/bugzilla/show_bug.cgi?id=44477
which seems to me to imply that gfortran is simply adhering to a
stricter interpretation of the standard than ifort (as it often does).
But note that I have not checked if the issue in mixer.F is really the
same as in the bug report.
HTH,
Elias
On 04/16/2015 07:42 AM, Jiayi Wu wrote:
Dear wien2k users:
I am a new Wien2k user . I am running version 13.1 on debian7.7.0
compiling with gfortran. The purpose of my calculations is to get the
DOS of Fe2CrAl including the spin-orbit coupling.I am following the user
guide for this calculation.
runsp_lapw
save_lapw case_nrel
initso_lapw
runsp_lapw -so
There are the case.inso
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 10.00000 emin,emax (output energy window)
1. 1. 1. direction of magnetization (lattice vectors)
2 number of atoms for which RLO is added
1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times
3 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times
2 2,4 number of atoms for which SO is switch off; atoms
But, it happens after I was running runsp_lapw -so . Checking the STDOUT
I have the following:
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPWSO END
STOP LAPW2 END
STOP LAPW2 END
STOP CORE END
STOP CORE END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker,
possibly use REWIND or BACKSPACE
stop error
Have tried many methods, but those did not work. I do not know where was
wrong and how should I do. Please help me, thanks!
Jiayi
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
