[Wien] SCF crash, XLF IBM

[Luis Ogando]

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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