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 > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- 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/ --------------------------------------------------------------------------