[Wien] mBJ calculation stops after 2 cycles

pascal boulet pascal.boulet at univ-amu.fr
Thu Feb 6 00:25:57 CET 2014


Dear all,

I am trying to run a mBJ calculation. I have done the initialization 
steps, then I am submitting the SCF calcultion. After 2 cycles the job 
stops when starting the lcore program. The dayfile file reads:
error: command   wien2k_13/lcore lcore.def   failed

The lcore.error file is empty. There is no information in the logs. No 
idea what's going on!

Here's the sequence of jobs:
 >   (run_lapw) options: -p -ec 0.0001 -cc 0.01 -i 200 -NI
Wed Feb  5 23:12:33 CET 2014> (x) lapw0 -grr -p
Wed Feb  5 23:12:40 CET 2014> (x) lapw0 -p
Wed Feb  5 23:12:47 CET 2014> (x) lapw1 -p -c
Wed Feb  5 23:13:06 CET 2014> (x) lapw2 -p -vresp -c
Wed Feb  5 23:13:25 CET 2014> (x) sumpara -d
Wed Feb  5 23:13:27 CET 2014> (x) sumpara_vresp -d
Wed Feb  5 23:13:29 CET 2014> (x) lcore
Wed Feb  5 23:13:30 CET 2014> (x) mixer
Wed Feb  5 23:13:33 CET 2014> (x) mixer_vresp
Wed Feb  5 23:13:34 CET 2014> (x) lapw0 -grr -p
Wed Feb  5 23:13:38 CET 2014> (x) lapw0 -p
Wed Feb  5 23:13:44 CET 2014> (x) lapw1 -p -c
Wed Feb  5 23:14:03 CET 2014> (x) lapw2 -p -vresp -c
Wed Feb  5 23:14:21 CET 2014> (x) sumpara -d
Wed Feb  5 23:14:23 CET 2014> (x) sumpara_vresp -d
Wed Feb  5 23:14:24 CET 2014> (x) lcore

Of course the calculation is not converged:
ec cc and fc_conv 0 0 1
in cycle 2    ETEST: 3.3995918250000000   CTEST: .5658994


Any help would be welcome.

Thank you
Best regards
Pascal

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