[Wien] I/O syntax error in B_ext calculation
Muhammad Sajjad
sajjadpu at gmail.com
Sat Sep 5 15:12:11 CEST 2015
Dear Users
I am running scf for Ba2CoSi2O7. simply I run
1. init_lapw
2. applied B_ext of 5T in case.inorb file.
3. run the command line runsp_lapw -p -orb -cc 0.001 -ec 0.001
I came across the following error
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb
Image PC Routine Line Source
orb 00000000004A99DD Unknown Unknown Unknown
orb 00000000004A84E5 Unknown Unknown Unknown
orb 00000000004557D0 Unknown Unknown Unknown
orb 000000000041C5CA Unknown Unknown Unknown
orb 000000000041BDC0 Unknown Unknown Unknown
orb 000000000043C20B Unknown Unknown Unknown
orb 0000000000439D5A Unknown Unknown Unknown
orb 000000000040D7E0 init_ 193 init.f
orb 00000000004039F9 MAIN__ 103 main.f
orb 000000000040341C Unknown Unknown Unknown
libc.so.6 000000398E81ECDD Unknown Unknown Unknown
orb 0000000000403319 Unknown Unknown Unknown
The case.inorb file is
3 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
5. Bext
0. 0. 1. direction
I did not run a regular scf before applying B_ext. Is it necessary ??
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150905/8745ec2b/attachment.html>
More information about the Wien
mailing list