<span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">Dear Prof. Blaha, Marks and WIEN2k community,</span><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"> First of all, I would like to thank your comments on my IBM/XLF problem.</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
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 ?</div>
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About the changes made in the code (asked by Prof. Marks), they sent me some information:</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
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<div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">SRC_lapw0:<br><br>lapw0.F<br><br>*line 256: line break inside a string, solution:<div style="color:rgb(80,0,80)">
<br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">if ((alphax .lt. 0d0) .or. (alphax .gt. 1d0)) stop 'error in case.inhf:&</span><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">& the fraction of HF exchange should be between 0 and 1'</span></div>
</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br>*several lines: comparison among logical values<br> .neq. and .eq. changed by .neqv. and .eqv. </div>
<div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><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:<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">write(6,'("valence-valence HF exchange energy in sphere ",i4,&</span><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)">& " (mult=",i4,") = ",f22.8," Ry")') &</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">calc_exhfvv_tmp_.F</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">line 138.40: 1512-050 (W) Field separator is missing, in literal FMT</span><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">specifier, after edit descriptor ". A comma is assumed.</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"></div>WE DO NOT UNDERSTAND THIS ASSUMPTION<br><br>* line 269: changed<br>igv = (/ 1:ng /) by<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">igv = (/ (i,i=1,ng) /)</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"></div>* line 272: changed<br>igv = (/ 1:(igs-1),(igs+1):ng /) by<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">igv = (/ (i,i=1,igs-1),(i,i=igs+1,ng) /)</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">calc_h.F:</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"></div>* line 290:<br><br>indexb(1:nbf,1) = (/1:nbf/) by<div style="color:rgb(80,0,80)">
<br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">indexb(1:nbf,1) = (/ (i,i=1,nbf) /)</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"></div>* line 421:<br><br><font color="#222222" face="arial, sans-serif">the same</font><br>
<br>* line 424:<br><br><font color="#222222" face="arial, sans-serif">again</font><br><br>* problems with line break (&) in many lines </div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<div style="color:rgb(80,0,80)"><span style="color:rgb(34,34,34)">(1037,1038,1039, 1053, 1054, 1055)</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">calc_rhovalvxsl.F</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"></div>* line breaks<br><br>* line 25:<br>r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) by<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">calc_ucuchucuc.f</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"></div>line 33:<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)">calc_uu.f</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"></div>line 23:<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)"> r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0))</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">calc_uuchucu.f</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"></div>line 33:<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">calc_uuchucuh.f</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"></div>line 35:<div style="color:rgb(80,0,80)">
<br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)">calc_uuguu.f</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"></div>line 33<div style="color:rgb(80,0,80)"><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)">
<span style="color:rgb(34,34,34)">r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0))</span><br style="color:rgb(34,34,34)"><br style="color:rgb(34,34,34)"><span style="color:rgb(34,34,34)">calc_uuguuh.f</span><br style="color:rgb(34,34,34)">
<br style="color:rgb(34,34,34)"></div>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</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
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And it goes on repeating these kinds of problems !!!</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"><br></div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
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<div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"> Now, they are compiling WIEN2k with lower optimization flags. Let's see if anything changes.</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
All the best,</div><div style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif"> Luis</div>