[Wien] SCF crash, XLF IBM

[Peter Blaha]

Thank's.
As far as I can see, all these problems have been reported before and 
I'll try to fix all of them (most of them are fixed in my source 
already, but as I do not have xlf, ....)

On 03/22/2013 02:41 PM, Luis Ogando wrote:
> Dear Prof. Blaha, Marks and WIEN2k community,
>
>     First of all, I would like to thank your comments on my IBM/XLF problem.
>     About the suggestion given by Prof. Blaha, people from RES believe
> that the problem is in the writing of case.energy (number of lines, ...)
> and not in the reading. Could you please indicate "who" writes case.energy ?
>
>     About the changes made in the code (asked by Prof. Marks), they sent
> me some information:
>
> ===================================================================================================
>
> SRC_lapw0:
>
> lapw0.F
>
> *line 256: line break inside a string, solution:
>
> if ((alphax .lt. 0d0) .or. (alphax .gt. 1d0)) stop 'error in case.inhf:&
> & the fraction of HF exchange should be between 0 and 1'
>
> *several lines: comparison among logical values
>   .neq. and .eq. changed by .neqv. and .eqv.
>
> vx_screened.f:
>
> * line 47: .eqv.
>
> SRC_lapw1:
>
> inilpw.f
>
> *line 229: comment with # changed by !
>
> SRC_hf:
>
> calc_exhf.f
>
> several lines : line break inside a format: solution:
>
>
> write(6,'("valence-valence HF exchange energy in sphere ",i4,&
> & " (mult=",i4,") = ",f22.8," Ry")') &
>
> calc_exhfvv_tmp_.F
>
> line 138.40: 1512-050 (W) Field separator is missing, in literal FMT
> specifier, after edit descriptor ".  A comma is assumed.
>
> WE DO NOT UNDERSTAND THIS ASSUMPTION
>
> * line 269: changed
> igv = (/ 1:ng /) by
>
> igv = (/ (i,i=1,ng) /)
>
> * line 272: changed
> igv = (/ 1:(igs-1),(igs+1):ng /) by
>
> igv = (/ (i,i=1,igs-1),(i,i=igs+1,ng) /)
>
> calc_h.F:
>
> * line 290:
>
> indexb(1:nbf,1) = (/1:nbf/) by
>
> indexb(1:nbf,1) = (/ (i,i=1,nbf) /)
>
> * line 421:
>
> the same
>
> * line 424:
>
> again
>
> * problems with line break (&) in many lines
> (1037,1038,1039, 1053, 1054, 1055)
>
> calc_rhovalvxsl.F
>
> * line breaks
>
> * line 25:
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) by
>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))
>
> calc_ucuchucuc.f
>
> line 33:
>
>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)
>
>
> calc_uu.f
>
> line 23:
>
>
>   r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))
>
> calc_uuchucu.f
>
> line 33:
>
>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))
>
>
> calc_uuchucuh.f
>
> line 35:
>
>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))
>
> calc_uuguu.f
>
> line 33
>
>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))
>
> calc_uuguuh.f
>
> line 35: the same
>
> calc_uui.f
>
> line 33: the same
>
> calc_uuih.f.
>
> line 35: the same
>
> calc_uvxslug.f
>
>
>     And it goes on repeating these kinds of problems !!!
>
> ===================================================================================================
>
>     Now, they are compiling WIEN2k with lower optimization flags. Let's
> see if anything changes.
>     All the best,
>                    Luis
>
>
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>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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