hi,
it would be nice if there is a possibility of downloading all the pseudos
at one time.perhaps one tar-gzipped file for LDA and one for GGA.
s.auluck
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Prof. Sushil Auluck Phone: +91-512-6798177(Home
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
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Prof. Sushil Auluck Phone: +91-512-6798177(Home
nidhi,
try ifort..
s.auluck
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Prof. Sushil Auluck Phone: +91-512-6798177(Home)
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ifort. then compile siesta
s.auluck
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian Institute of Technology
hi,
one important thing...
remember to compile openmpi/mpich by giving gfortran OR ifort as your
fortran compiler ELSE it might again use f77 to get mpiifort.
s.auluck
--
...
Prof. Sushil Auluck
hi,
you can it from the siesta pseudopotential/basis database website.
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
try this mur_fit.f
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian Institute of Technology
hi,
bulk modulus is defined near the equilibrium volume.
so calculate total energies around 15% of the eq. volume
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
hi,
try volumes form 0.9*V_0 to 1.1*V_0 and send me the results
where V_0 is the equilibrium volume.
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
hi,
my email account had a virus. so it was sealed. try to send me the
data once again..
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91
hi,
send me your input file. i will try it out on my machine.
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian Institute of Technology Cell :+91-9305548667
Kanpur 208016 (UP) Fax :+91-512-6790914
mesh,
> 1
> plsurf.f:11: (continued):
>
> SUBROUTINE PLSURF( ORIGIN, CELL, NMESH, NSPAN,
>
> 2
> Argument #5 (named `f') of `plsurf' is one type at (2) but is some other
> type at (1)
> [info -f g77 M GLOBALS]
> plrho.f:204: warning:
>
&g
http://www.intel.com/support/performancetools/sb/cs-027810.htm
hi,
try this link for compiling pgplot with ifort
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
hi,
i have not used siesta much. hence i cannot help you.
i only spent timr in the compilation.
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
e answer these queries for my satisfaction ?
>>
>> Thanks in anticipation,
>> Nidhi
>> Unlimited freedom, unlimited storage. Get it now
>
>
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
D"http://in.r=
> d.yahoo.com/tagline_messenger_6/*http://messenger.yahoo.com/invite/";>
> Invit=
> e them now.
> --0-1461528935-1223099416=:43798--
>
...
Prof. Sushil Auluck Phone
se transistion is to be calculated manually?
> waiting for reply
> sonia mehra
>
>
>
> Add more friends to your messenger and enjoy! Go to
> http://messenger.yahoo.com/invite/
.......
Prof. Sushil Auluck
ran runtime error: Invalid argument"
>
>
>can you help me?thank you in advance!
>
.......
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177
) in the code itself. this will be
very beneficial to the users.
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
In
hi,
remove all the *.o and *.mod files and start afresh.
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian
hi,
i hope by the time beer is due, technology will have reached a stage
that it could be delivered by email
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
express the atomic positions in
terms of the
lattice parameters. in this way you can generate nanowires that are far
apart...
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of
this assumption. To put it another way, is there
any danger to setting this parameter really low, say 0.05 for example.
Thanks in advance, Tom
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department
me of the unit cell. Is that correct or am I missing
> something?
>
> Thanks in advance.
>
> Ravi
>
.......
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
hi,
can you run the regular "siesta" (compiled with gfortran) ?
do you still get segfaults..if yes then your compilation may
not be correct.
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-67
be 0.004 or even
larger. experiments normally have an accuracy of about 0.05 eV which is
0.004 Ry...these are rough estimates.
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian Institute of Technology Cell :+91-9305548667
Kanpur
n the scissor's shift.
s.auluck
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...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian Institute of Technology
with the communication
> "Error in Cholesky factorisation in cdiag " in the end of output file.
> Please, advise me how I could solve the problem. Thanks in advance for
> the replies.
>
> Regards,
> Bohdan
>
.......
mart
>
> Caltech University
> www.caltech.edu
>
>
>
.......
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian Institut
e help me?
>
> Thanks in advance,
> Arun
>
> --
> PhD Student
> JNCASR, Bangalore-560064
> India
>
.......
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
ystem.
>
> I will be thnkful if any one help me and guide me to solve these two
> problems.
>
> Thank you in advance to you.
> Mic
>
>
>
>
...
Prof. Sushil Auluck Phone:+91-512-679709
ml
>
>
> SYS=nag
>
>
> DEFS= $(DEFS_CDF) $(DEFS_MPI)
>
>
> #
>
>
> .F.o:
>
>
> $(FC) -c $(FFLAGS) $(INCFLAGS) $(DEFS) $<
>
>
> .f.o:
>
>
> $(FC) -c $(FFLAGS) $(INCFLAGS) $<
>
>
> .F90.o:
>
>
> $(FC) -c $(FFLAGS) $(INCFLAGS) $(DEFS) $<
>
>
> .f90
e abort of all ranks
exit status of rank 1: killed by signal 9
--
********
Prof. Sushil Auluck Phone: +91-512-6798177(Home)
Department of Physics +91-512-6797306/7092(Work)
Indian Institute of Tech
. Sushil Auluck Phone: +91-512-6798177(Home)
Department of Physics +91-512-6797306/7092(Work)
Indian Institute of Technology Mobile: +91-9358470794
Kanpur 208016 (UP) e-mail: [EMAIL PROTECTED]
India e-mail: [EMAIL PROTECTED]
http
hi,
is it possible to compile siesta in parallel without blacs and without
scalapack ? how?
is it then possible to run siesta in parallel with only k-point
parallelisation ? how?
s.auluck
--
Prof. Sushil Auluck
hi,
you cell vectors look wrong. one component is 10**165 while
the other is 10**(-315)..please use the correct vectors.
s.aauluck
--
Prof. Sushil Auluck Phone: +91-512-6798177(Home
,etc...perhaps
you could look at the broad features.
s.auluck
--
Prof. Sushil Auluck Phone: +91-512-6798177(Home)
Department of Physics +91-512-6797306/7092(Work)
Indian
the Web's breaking stories, chosen by people like you. Check
> out Yahoo! Buzz. http://in.buzz.yahoo.com/
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics
ervative) to calculate a single set
> of elastic constants?
>
>
>
>
>
> Bipul Rakshit
>
> PhD in Physics
>
> Computational Research Lab.
>
> Barkatullah University,
>
> Bhopal 462 026, India
>
> Mob.: +919713445650
>
> --- On Wed, 15/7/09, Sushil Auluck wrot
lica
>Av. Gral. Flores 2124, C.C. 1157
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> 598 2 9290705
> Fax:598 2 9241906
> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
*****
/libdl.so.2 (0x003d9850)
> /lib64/ld-linux-x86-64.so.2 (0x003d9830)
> ****--
>
Prof. Sushil Auluck Phone: +91-512-2597092(Work)
Department of Physics +91-512-2597306(Work)
Indian Institute of Technology
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