I've changed bz_lin.f in SRC_spaghetti and it seems to solve the
problem. Please try it.
Regards
On 02/23/2018 10:42 PM, Sergio Castillo Robles wrote:
Hi, thank you for your response,
I changed the data toler value from 1.d-07 to 1.d-05 by myself, and
recompiled with ./siteconfig, R Compile/Recompile, S Select program,
spaghetti
but the problem still persist.
Who should i send the files to?
Thanks for your answer and your time
Regards
2018-02-19 20:29 GMT-08:00 Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>>:
What did you change the data toler value to? The 1.d-07 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html>
] to 1.d-05 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16402.html
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16402.html>
]?
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
subroutine bz_lin(v,nv,lines,nlines,x,nbreak,break)
! *****************************************
!
IMPLICIT REAL*8 (A-H,O-Z)
! INCLUDE 'param.inc'
!
dimension v(3,*)
dimension lines(*)
dimension x(*)
!
dimension v0(3),vdir(3),vdir1(3)
logical break(*)
!
data toler /1.d-06/
!-----------------------------------------------------------------------
!
!.....INITIALIZE LINE-CHECK; the 1. and the 2. k-point always build
! a Brillouin-Zone line
nlines=1
lines(1)=1
v0(1) =v(1,1)
v0(2) =v(2,1)
v0(3) =v(3,1)
vdir(1)=v(1,2) - v(1,1)
vdir(2)=v(2,2) - v(2,1)
vdir(3)=v(3,2) - v(3,1)
xsum=sqrt( vdir(1)**2 + vdir(2)**2 + vdir(3)**2 )
x(1)=0.
x(2)=xsum
nbreak=0
break(1)=.false.
break(2)=.false.
dmax=10.*xsum
dbreak=2.d0*xsum
! dmax indicates gap between 2 lines
jkp=2
!
!.....START SEARCH LOOP FOR ALL OTHER K-POINTS
10 continue
jkp=jkp+1
if(jkp.gt.nv) goto 100
d=sqrt( (v(1,jkp)-v(1,jkp-1))**2 + (v(2,jkp)-v(2,jkp-1))**2 &
+ (v(3,jkp)-v(3,jkp-1))**2 )
if(d.gt.dbreak) then
!print*,'break1'
d=dmax
xsum=xsum + d
x(jkp)=xsum
nbreak=nbreak+1
break(jkp)=.true.
nlines=nlines+1
lines(nlines)=jkp-1
nlines=nlines+1
lines(nlines)=jkp
v0(1)=v(1,jkp)
v0(2)=v(2,jkp)
v0(3)=v(3,jkp)
vdir(1)=v(1,jkp+1)-v(1,jkp)
vdir(2)=v(2,jkp+1)-v(2,jkp)
vdir(3)=v(3,jkp+1)-v(3,jkp)
dbreak=2.d0*sqrt( vdir(1)**2 + vdir(2)**2 + vdir(3)**2 )
goto 10
else
break(jkp)=.false.
endif
xsum=xsum + d
x(jkp)=xsum
eps1=(v(1,jkp)-v0(1))*vdir(2) - (v(2,jkp)-v0(2))*vdir(1)
eps2=(v(2,jkp)-v0(2))*vdir(3) - (v(3,jkp)-v0(3))*vdir(2)
eps3=(v(1,jkp)-v0(1))*vdir(3) - (v(3,jkp)-v0(3))*vdir(1)
! print*,jkp,eps1,eps2,eps3,toler
vdir1(1)=v(1,jkp) - v(1,jkp-1)
vdir1(2)=v(2,jkp) - v(2,jkp-1)
vdir1(3)=v(3,jkp) - v(3,jkp-1)
absvdir1=sqrt(vdir1(1)**2+vdir1(2)**2+vdir1(3)**2)
absvdir =sqrt(vdir(1)**2+vdir(2)**2+vdir(3)**2)
vtest=(vdir(1)*vdir1(1)+vdir(2)*vdir1(2)+vdir(3)*vdir1(3))/absvdir/absvdir1 -1.d0
!print *,vtest,eps1
!print*,'vdir',vdir
!print*,'vdir1',vdir1
!if((vdir(1)-vdir1(1).gt.toler).or.(vdir(2)-vdir1(2).gt.toler).or.(vdir(3)-vdir1(3).gt.toler)) then
if(abs(vtest).gt.1.d-6) then
! if (abs(eps1).gt.toler .or. abs(eps2).gt.toler &
! .or. abs(eps3).gt.toler) then
!print*,'break2',eps1,eps2,eps3
nlines=nlines+1
lines(nlines)=jkp-1
v0(1)=v(1,jkp-1)
v0(2)=v(2,jkp-1)
v0(3)=v(3,jkp-1)
vdir(1)=v(1,jkp)-v(1,jkp-1)
vdir(2)=v(2,jkp)-v(2,jkp-1)
vdir(3)=v(3,jkp)-v(3,jkp-1)
dbreak=2.d0*sqrt( vdir(1)**2 + vdir(2)**2 + vdir(3)**2 )
endif
goto 10
!
!.....READY
100 continue
lines(nlines+1)=nv
return
end
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