[Wien] mBJ calculation stops after 2 cycles

[Pascal BOULET]

Dear all,

thank you for your answers. I could not really identify the problem although I have a hint. I solved the problem by starting the whole calculations from scratch (including the SCF with a standard XC functional). 

I guess the problem was caused by an intermediate calculation that was that of the band structure with the
PBEsol functional. This might have messed up the subsequent mBJ calculation. But
strangely enough, the SCF with the mBJ potential stopped at the second step. 

Best
Pascal


> ----------------------------------------
> From: Lyudmila Dobysheva <lyuka17 at mail.ru>
> Sent: Thu Feb 06 11:11:01 CET 2014
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] mBJ calculation stops after 2 cycles
> 
> 
> On 06.02.2014 13:36, Pascal BOULET wrote:
> > I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure.
> 
> 1)
>  >> If repeats, make in terminal:
>  >> x lcore
>  >> and see the results.
> ???
> 
> > -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct
> > -rw-r--r-- 1 paboulet pmc6881  825 2014-02-05 18:45 MS.inc
> > -rw------- 1 paboulet pmc6881  62K 2014-02-05 23:13 MS.vsp
> > -rw------- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns
> > -rw------- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.vrespcor
> > -rw------- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc
> > -rw------- 1 paboulet pmc6881  73K 2014-02-05 23:14 MS.rsplcore
> > -rw------- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc
> > -rw------- 1 paboulet pmc6881  160 2014-02-05 23:14 MS.corewf
> > -rw------- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.clmcor
> 
> We see that some output of lcore had been actually done.
> 2) Look in scfc and outputc files what they contain.
> 3) better send struct file, so that we could repeat the calculation.
> 4) now I cannot understand from where you have taken the line in the 
> first letter:
> ec cc and fc_conv 0 0 1
> in cycle 2    ETEST: 3.3995918250000000   CTEST: .5658994
> Mixer should have done this, but lcore stopped in the cycle 2 ???
> Send, then, the dayfile also.
> 
> >> On 06.02.2014 03:25, pascal boulet wrote:
> >>> 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.
> 
> 5) do look inside the lcore.error file, maybe it is not empty.
> 
> Best wishes
>    Lyudmila Dobysheva
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>-----------------
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50