Thank you, Prof. Blaha and Prof. Marks !<div><br></div><div> I will ask them about the libraries order.</div><div> </div><div> All the best,</div><div> Luis</div><div><br></div><div><br></div><div>
<br><br><div class="gmail_quote">2013/3/22 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Peter may want to know the full list (his email crossed as I composed<br>
this); if there is anything on the mixer or mini please send those to<br>
me.<br>
<br>
One thing as I have been working with someone else who also has aix.<br>
The essl library has some routines with the same names as those in<br>
lapack but different arguments. For certain parts of the mixer do not<br>
work if they are linked against essl first, so compilation options<br>
need to have (if essl is used) "-llapack and -lessl" so lapack is<br>
searched first. They probably already know this.<br>
<div class="HOEnZb"><div class="h5"><br>
On Fri, Mar 22, 2013 at 8:41 AM, Luis Ogando <<a href="mailto:lcodacal@gmail.com">lcodacal@gmail.com</a>> wrote:<br>
> Dear Prof. Blaha, Marks and WIEN2k community,<br>
><br>
> First of all, I would like to thank your comments on my IBM/XLF problem.<br>
> About the suggestion given by Prof. Blaha, people from RES believe that<br>
> the problem is in the writing of case.energy (number of lines, ...) and not<br>
> in the reading. Could you please indicate "who" writes case.energy ?<br>
><br>
> About the changes made in the code (asked by Prof. Marks), they sent me<br>
> some information:<br>
><br>
> ===================================================================================================<br>
><br>
> SRC_lapw0:<br>
><br>
> lapw0.F<br>
><br>
> *line 256: line break inside a string, solution:<br>
><br>
> if ((alphax .lt. 0d0) .or. (alphax .gt. 1d0)) stop 'error in case.inhf:&<br>
> & the fraction of HF exchange should be between 0 and 1'<br>
><br>
> *several lines: comparison among logical values<br>
> .neq. and .eq. changed by .neqv. and .eqv.<br>
><br>
> vx_screened.f:<br>
><br>
> * line 47: .eqv.<br>
><br>
> SRC_lapw1:<br>
><br>
> inilpw.f<br>
><br>
> *line 229: comment with # changed by !<br>
><br>
> SRC_hf:<br>
><br>
> calc_exhf.f<br>
><br>
> several lines : line break inside a format: solution:<br>
><br>
><br>
> write(6,'("valence-valence HF exchange energy in sphere ",i4,&<br>
> & " (mult=",i4,") = ",f22.8," Ry")') &<br>
><br>
> calc_exhfvv_tmp_.F<br>
><br>
> line 138.40: 1512-050 (W) Field separator is missing, in literal FMT<br>
> specifier, after edit descriptor ". A comma is assumed.<br>
><br>
> WE DO NOT UNDERSTAND THIS ASSUMPTION<br>
><br>
> * line 269: changed<br>
> igv = (/ 1:ng /) by<br>
><br>
> igv = (/ (i,i=1,ng) /)<br>
><br>
> * line 272: changed<br>
> igv = (/ 1:(igs-1),(igs+1):ng /) by<br>
><br>
> igv = (/ (i,i=1,igs-1),(i,i=igs+1,ng) /)<br>
><br>
> calc_h.F:<br>
><br>
> * line 290:<br>
><br>
> indexb(1:nbf,1) = (/1:nbf/) by<br>
><br>
> indexb(1:nbf,1) = (/ (i,i=1,nbf) /)<br>
><br>
> * line 421:<br>
><br>
> the same<br>
><br>
> * line 424:<br>
><br>
> again<br>
><br>
> * problems with line break (&) in many lines<br>
> (1037,1038,1039, 1053, 1054, 1055)<br>
><br>
> calc_rhovalvxsl.F<br>
><br>
> * line breaks<br>
><br>
> * line 25:<br>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) by<br>
><br>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))<br>
><br>
> calc_ucuchucuc.f<br>
><br>
> line 33:<br>
><br>
><br>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)<br>
><br>
><br>
> calc_uu.f<br>
><br>
> line 23:<br>
><br>
><br>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))<br>
><br>
> calc_uuchucu.f<br>
><br>
> line 33:<br>
><br>
><br>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))<br>
><br>
><br>
> calc_uuchucuh.f<br>
><br>
> line 35:<br>
><br>
><br>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))<br>
><br>
> calc_uuguu.f<br>
><br>
> line 33<br>
><br>
><br>
> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))<br>
><br>
> calc_uuguuh.f<br>
><br>
> line 35: the same<br>
><br>
> calc_uui.f<br>
><br>
> line 33: the same<br>
><br>
> calc_uuih.f.<br>
><br>
> line 35: the same<br>
><br>
> calc_uvxslug.f<br>
><br>
><br>
> And it goes on repeating these kinds of problems !!!<br>
><br>
> ===================================================================================================<br>
><br>
> Now, they are compiling WIEN2k with lower optimization flags. Let's see<br>
> if anything changes.<br>
> All the best,<br>
> Luis<br>
<br>
<br>
<br>
</div></div><div class="im HOEnZb">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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</div></div></blockquote></div><br></div>