Respected Sir (Prof.(s) Dr. S. Auluck and Andrei Postnikov)
Many thanks for giving me proper guidelines to execute mur_fit.f.
As I defined unit cell volume in Bohr^3. Is it same to (a.u.)^3 ? It is
reporting one value as BP. Does it mean B' (dB/dP) ?
Regards,
Sushil Auluck <[EMAIL PROTECTE
nidhi,
try ifort..
s.auluck
--
Prof. Sushil Auluck Phone: +91-512-6798177(Home)
Department of Physics +91-512-6796148/7092(Work)
Indian Institute of Technology Mobile: +91-9305548667
hi,
just give the command...ifort mur_fit.f
everything runs ok and you will find a file a.out
then give the command .. ./a.out
s.auluck
--
Prof. Sushil Auluck Phone: +91-512-6798177(Home)
De
Excuse-me
But in the last times, this list has been used several times to talk
problems that concerns about subjects which have noting to do with SIESTA
utilization and so on ...
I dont say that this kind of questions are not important for the who is
asking, but I really think that this is not th
Respeted Andrei Sir,
I tried it again with g77 (earlier tried with f77) and got the error as listed
below
[EMAIL PROTECTED] Desktop]$ g77 mur_fit.f
mur_fit.f: In program `mur_fit':
mur_fit.f:117:
call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode,
^
Inv
Nidhi:
I just tried it again; the file compiles smoothly with ifort and with g77.
(g77 complained, however, about unresolved reference to eos2
which was declared as external, but is not present. This declaration
should be removed. This does not seem to be your case, though).
Otherwise I don't know
Respected Andrei Sir,
I have run mur_fit.f this program on the bash shell using f77 complier. It
displays the following error
"mur_fit.f: In program `mur_fit':
mur_fit.f:117:
call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode,
^
Invalid declaration of
Nidhi:
if you are only interested in the E(a) curve, why are you doing
MD annealing? You only need a sequence of ~10 static calculations
MD.TypeOfRun CG# Default value
MD.NumCGsteps 0
(the TypeOfRun does not really matter, but you do not need more than
the initial step in
Dear users,
I am trying to find the Energy vs alat curve for the B1 phase of LaAs. For
this I set the MD. type of run Anneal and Target pressure set to 0.0 GPa and
vary the value of alat from 5 to 7 Ang in steps of 0.1.
MD.TypeOfRun Anneal
MD.AnnealOption Pressure
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