Dears users,
In which unit is gave the total potential written by SIESTA?
Thank you,
Thiago B. Martins
Hi, all,
I'm testing siesta 2.0 with the Fe.fdf in Examples directory,
and it was OK when I change nothing.
However, if I change the option to "WriteMullikenPop 3", The program
will abort like this:
#tail of the Fe.out:
siesta: E_KS(eV) = -782.5199
siesta: E_KS - E_eggbox =
On Wed, 20 Dec 2006, Gul Rahman wrote:
| Hello Dear Sir
| Thank you for sharing your update version DM utilities. I tried it for
| converting Magnetic (Spin=2) to nonmagnetic (spin=1) without any problems.
| When I am doing magnetic calculations first I do Non-Magnetic(PM) and then
| Magneti
o,i found it
add those line before call date_and_time(VALUES=values)
character(8) :: date
character(10) :: time
character(5) :: zone
call date_and_time(date,time,zone,values)
but i can't be true >..
a problem about suse nld 9.0 _ ifc9.1/ pgi 6.1,but i have nothing about it...
i'd make siesta with pgi61, and no error occur, now i change pseudopotential
atom makefile ,f77 to pgf90 and makepwd:/root/siesta/Pseudo/atom/ it give me :
pgf90 -O -c -o auxf95.o auxf95.fPGF90-W-0103-Type conversion
Hello Dear Sir
Thank you for sharing your update version DM utilities. I tried it for
converting Magnetic (Spin=2) to nonmagnetic (spin=1) without any problems.
When I am doing magnetic calculations first I do Non-Magnetic(PM) and then
Magnetic (FM,AFM etc). after PM calculations when I wante
Dear Philippe,
Thank you for sharing and help.
I 'll try this way.
Regards,
hai-ping
On 12/21/06, Philippe Blaise <[EMAIL PROTECTED]> wrote:
Dear Lan,
I have had the same troubles some weeks ago. First of all, you should
upgrade to pgi 6.2 : it works better,
but be careful, you have also
Dear Siesta community,
I offer to you attention an updated tool (attached tar) which allows
to manipulate (on a very elementary level) the density matrix,
in order to perform several tasks which arise from time to time, e.g.
C Possible use:
C 1) read DM unformatted, write formatted, or
C
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