[Wien] Restarting HF with SO

[Gavin Abo]

Sorry, those code line numbers are for WIEN2k 16.1.  For example, if you 
are using WIEN2k 14.2, the line numbers should be 998 instead of 1354 
and 1006 instead of 1365 in SRC_hf/calc_h.F.

On 5/18/2017 8:19 AM, Gavin Abo wrote:
> Unfortunately, I think that error message can tell you "why" the 
> calculation stopped, but it might not tell you the initial "cause" of 
> it.  That is likely because the issue that caused it happened earlier 
> in the calculation (perhaps lapw1?).  The vector file size is smaller 
> than the vectorhf_old.  I'm not sure if they should be the same size 
> or not.  If so, perhaps you need to restart the calculation in the 
> lapw1 step (-s lapw1) to regenerate the vector file instead of 
> starting with the hf step (-s hf), which I believe comes later in the 
> calculation from that of lapw1, or you might just have to start the 
> calculation over from scratch.
>
> In SRC_hf/calc_h_2.F, you should see:
>
> line 1354:
> !_COMPLEX call 
> zheev('V','U',nbf,ham,nbf,enknew,workdiag,2*nbf-1,rworkdiag,info)
>
> line 1365:
>         if (info .ne. 0) then
>           print *, 'info=', info
>           stop 'error in calc_h_2: info not equal to 0'
>         endif
>
> From the code above, you can see that there likely should be a little 
> more error information available from the "print *, 'info=', info" 
> statement that you did not report.  I believe this should have been 
> printed to the standard output (terminal or std output file if you are 
> using a queuing system).
>
> Depending on the value of the info variable, the calculation seems to 
> have stopped because it encountered an illegal value or there was a 
> convergence problem [1]:
>
>         INFO is INTEGER
>           = 0:  successful exit
>           < 0:  if INFO = -i, the i-th argument had an illegal value
>           > 0:  if INFO = i, the algorithm failed to converge; i
>                 off-diagonal elements of an intermediate tridiagonal
>                 form did not converge to zero.
>
> Perhaps, the software developers of the hf code have further insight 
> than I currently do into what could resolve the problem.
>
> [1] 
> http://www.netlib.org/lapack/explore-html/df/d9a/group__complex16_h_eeigen_ga70c041fd19635ff621cfd5d804bd7a30.html#ga70c041fd19635ff621cfd5d804bd7a30
>
> On 5/18/2017 5:52 AM, Luis Ogando wrote:
>>    I do not know if it is relevant, but my calculation is complex (-c).
>>    Thank you again,
>>                     Luis
>>
>>
>> 2017-05-18 8:29 GMT-03:00 Luis Ogando <lcodacal at gmail.com 
>> <mailto:lcodacal at gmail.com>>:
>>
>>     Dear Wien2k community,
>>
>>        I am trying to calculate the dielectric function for wurtzite
>>     GaP using -hf and -so as previously discussed (
>>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html
>>     <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html>
>>     ).
>>        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
>>
>>        The only related error message I found it was:
>>
>>     error in calc_h: info not equal to 0
>>
>>        I am probably making a mistake when restarting the calculation
>>     and I would really appreciate any help with this issue.
>>        Many thanks in advance.
>>        All the best,
>>                  Luis
>>

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