[SIESTA-L] Total Potential

2006-12-21 Thread Thiagobm
Dears users, In which unit is gave the total potential written by SIESTA? Thank you, Thiago B. Martins

[SIESTA-L] Parallel Calculation Fails on "WriteMullikenPop 3"

2006-12-21 Thread vorbei
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 =

Re: [SIESTA-L] DM manipulation tool

2006-12-21 Thread Andrei Postnikov
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

Re: [SIESTA-L] problem occur when i make pseudopotential atom

2006-12-21 Thread zhiguang.chu LIE
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 >..

[SIESTA-L] problem occur when i make pseudopotential atom

2006-12-21 Thread 褚治广
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

Re: [SIESTA-L] DM manipulation tool

2006-12-21 Thread Gul Rahman
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

Re: [SIESTA-L] problem for siesta-2.0 compilation.

2006-12-21 Thread lan haiping
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

[SIESTA-L] DM manipulation tool

2006-12-21 Thread Andrei Postnikov
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