[Wien] Restarting HF with SO

[Lyudmila Dobysheva]

18.05.2017 15:29, Luis Ogando wrote:
>     There was a shut down of the machine during the  hf  execution in
> the first step of the calculation (run_lapw -hf ...  ). When the
> machine came back, I removed the case.vectorhf (case.vectorhf_old is
> still there) and case.energyhf.  Then, I executed
> run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200
> trying to restart the calculation (non-parallel execution due to the HF
> x SO issue discussed in the previous messages above).
>     The calculation restarted without a problem, but when the the
> case.vectorhf reached 187MB (less than a half of the expected size, see
> below) I got an error.
> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector
> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 GaPwurtHSE-DielSO-1.vectorhf
> -rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33
> GaPwurtHSE-DielSO-1.vectorhf_old

I do not know the procedure, but for me under suspicion is the removing 
of the case.vectorhf and leaving the case.vectorhf_old.
In run_lapw I see that first iteration (no vectorhf and no vectorhf_old) 
is conducted slightly different with the next iterations, different 
$file.kgen, in particular:

if ( $hf == "-hf" ) then
   if ((-e $file.vectorhf) && !(-z $file.vectorhf)) then
     mv $file.vectorhf $file.vectorhf_old
     if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf 
$file.tmp_energyhf
   else if ((-e $file.vectorhf_old) && !(-z $file.vectorhf_old)) then
     if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf 
$file.tmp_energyhf
   else

**** The main difference is here IMHO ***:

     cp $file.kgen_fbz $file.kgen
     cp $file.klist_fbz $file.klist
     total_exec lapw1 $it0 $nohns $readHinv0 $cmplx $scratchstring
     mv $file.vector $file.vectorhf_old
     mv $file.energy $file.tmp_energyhf
     if (-e $file.weighhf) rm $file.weighhf
   endif
   cp $file.kgen_ibz $file.kgen
   cp $file.klist_ibz $file.klist
   if (!(-e $file.vsp_old) || (-z $file.vsp_old)) then
     cp $file.vsp $file.vsp_old
   endif
endif

I'd try and inspect this place (though, I still have Wien2k_13, so there 
can be a difference with you).

Best regards
   Lyudmila Dobysheva
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