Re: [SIESTA-L] A magnetic structure going nonmagnetic
Are you sure that you are using Save Data and DM,and CG files. First check it. If your AFM calculations converge to a non-zero magnetic value that means a Ferrimagnetic (FIM) soloution, but have to be very careful to make any conclusion. You have to check the total energies of FIM and AFM(you can do Fixed momenet calculations as well). Sometime it happens that SCF converges to PM or FIM etc but still it depends on material. LDOS, you can see three col. Energy, spinup and spin down. IF your AFM calculations converge to FIM or other magnetic structure you can also see that behavior from your DOS. Hope someone will also guide you more. Vasilii Artyukhov [EMAIL PROTECTED] wrote: Hi everybody, I have a somewhat awkward question. I'm relaxing a structure that is supposed to be magnetic. This means, a SCF run with a broken initial spin symmetry gives a nonzero magnetic moment. But then, after some relaxation steps (unfortunately, SIESTA only outputs the magnetic moment at the final step - or am I missing some input flag?), the band structure becomes completely spin-degenerate. So after the relaxation I have a final structure with a zero magnetic moment. But when I restart the calculation building the DM from scratch, the SCF gives a nonzero magnetic moment, and a nonzero force. The questions are: - what physical conclusions could be made from this behavior (AFM, etc.)?, and - how do I make SIESTA build a new initial density matrix at every relaxation step? And another, more technical question: how is the local density of states (the .LDOS file) output in spin-polarized calculations? Best regards, Vasilii P.S. My input seems fine: I'm using a nice basis set, pseudo, mesh cutoff, k-point sampling etc., and everything works great for similar systems (supposedly). ahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea Whoever rules magnetism rules the world __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
Re: [SIESTA-L] A question about local magnetic moment
Hello Chahao Yes U can use and you can see the local magnetic momnet of each atom and at the end you can also see total magnetic momnet of your unit cell i.e Total spin polarization (Qup-Qdown) = Chaohao Hu [EMAIL PROTECTED] wrote: Is it right if only use the value of SPIN-UP - SPIN-DOWN in Mulliken population analysis? Dear Siesta usrers, How to get the local magnetic moment of each atom in the clusters, molecules, or solids using siesta code? Best regards, C. H. Hu Gul Rahman Gul Rahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea - Ahhh...imagining that irresistible new car smell? Check outnew cars at Yahoo! Autos.
Re: [SIESTA-L] polarized bands
Hello John B. Baba IF your calculations are spin polarised, then u can use gnubands.f utility to plot the band struture but you have to modify the gnubands.f to plot the band structure for both spins. Good luck John B. Baba [EMAIL PROTECTED] wrote: Hi all: How can I get the polarized bands (Spin ub band and Spin down band) in SIESTA? When I set SpinPolarize to true, the *.DOS is split to up and down, but the *.bands are not splited. Then How can I get the polarized bands in SIESTA? Your's Sincerely Gul Rahman Gul Rahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea - Ahhh...imagining that irresistible new car smell? Check outnew cars at Yahoo! Autos.
Re: [SIESTA-L] NonCollinear-Magnetism
Hello users: Can we use SIESTA for NonCollinear-Magnetism only within GGA? Thnx. G.Rahman Gul Rahman Gul Rahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea - Ahhh...imagining that irresistible new car smell? Check outnew cars at Yahoo! Autos.
Re: [SIESTA-L] DM manipulation tool
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 wanted to use the PM DM file for Magnetic calculation, the SIESTA was always not able to read the DM file because in PM DM file the spin=1 whereas in FM calculations spin=2. And then I restart my magnetic calculations from the beginning which is time consuming task for big magnetic system (like 100 atoms etc). I think from your current utility it is possible to convert Non-Magnetic DM file to magnetic (spin=2, spin=4) and can be use for the rest of calculations without restarting calculations from the beginning which can save a lot of computational time. Is it right? Thank you. G.Rahman Gul Rahman Gul Rahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
Re: [SIESTA-L] Shall we set the PAO.BasisSize as TZP?
Hello F.H.yang If you choose PAO.BasisSize TZP you will get this ERROR Incorrect basis-size option specified, active options are: SZ, SZP, DZ, DZP, and STANDARD . To use TZP you have to mention TZP explicitly using %block PAO.Basis How to mention it? you have to read the SIESTA user guide, it is expained very well. Gul Ñ»ª [EMAIL PROTECTED] wrote: Dear everyone: Usually in the input.fdf file, we set the PAO.BasisSize as SZ,DZ or DZP, shall we choose the TZP for it? Hope to received for reply! Thank you very much! -- Best Wishes! F.H.Yang Gul Rahman Gul Rahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea - Everyone is raving about the all-new Yahoo! Mail beta.
Re: [SIESTA-L] S pseudopotential
Hello Marcoss
Here is PS file for S GGA, hope it will help you.
I got good results with this PS and are comparable with FLAPW
#
# Pseudopotential generation for S
# pg: simple generation
#
pe Sulfur
tm2 2.2 # PS flavor, logder R
n=S c=pbr # Symbol, XC flavor,{ |r|s}
0.0 0.0 0.0 0.0 0.0 0.0
34 # norbs_core, norbs_valence
30 2.00 0.00 # 3s2
31 4.00 0.00 # 3p2
32 0.00 0.00 # 3d0
43 0.00 0.00 #
1.50 1.70 1.90 1.90 0.00 0.70
#
# Last line (above):
#rc(s) rc(p) rc(d) rc(f) rcore_flag rcore
#
#23456789012345678901234567890123456789012345678901234567890
Marcos Verissimo Alves [EMAIL PROTECTED] wrote:
Hello,
Would anyone have a good S pseudopotential (gga, preferably with core
corrections) to share? Also, I know there is a file with inputs for all
elements of the periodic table (periodictable.dat , if I'm not mistaken),
but I have lost mine. If someone does have it and is willing to share it
as well, I would be thankful.
Cheers,
Marcos
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy
I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
Gul Rahman
Gul Rahman
Computational Physics Lab
Department of Physics
University of Ulsan
Republic of Korea
-
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Re: [SIESTA-L] Testing atomic bases generation
Hello Chin-Cheng Su Once I had the same problem as you have, I think this is realated to gen-basis script. I solved this problem by using the old gen-basis script instead of using the new version. I hope this will give some hints to solve ur problem. Gul Chin-Cheng Su [EMAIL PROTECTED] wrote: Dear all, Lately I tested the program GEN-BASIS in Tutorials/Bases. I followed the instructions in README file and did the following, $ cd Si $ sh ../gen-basis.sh Si_sz.fdf Si.tm2.psf Then I got some response as follows, ../gen-basis.sh: ../../../../Src/gen-basis: No such file or directory == Calculation completed for Si_sz The files necessary to plot the Basis information for Si_sz are now in directory Si_sz. You can use the Gnuplot scripts to visualize the PAOs, KB projectors, and other interesting functions. *** (Be sure to use gnuplot -persist if using X *** For postscript output, use the .gps files mv: cannot stat `ORB.S?.?.Si_sz': No such file or directory mv: cannot stat `KB.L?.?.Si_sz': No such file or directory mv: cannot stat `CHLOCAL.Si_sz': No such file or directory mv: cannot stat `RED_VLOCAL.Si_sz': No such file or directory mv: cannot stat `VNA.Si_sz': No such file or directory Is this message normal or not?! Anyway, I just went into subdir Si_sz, which is newly generated after that command, and tried to use gnuplot to check the .gplot files - it is empty in the invoked gnuplot X window (I never use Gnuplot before!). Do you have any idea about what happened or any suggestion to solve them?? Thanks very much for your kind help. Yours, Chin-Cheng Su NanoLab, Mechanical Engineering Stevens institute of technology Hoboken, New Jersey - USA _ Is your PC infected? Get a FREE online computer virus scan from McAfee® Security. http://clinic.mcafee.com/clinic/ibuy/campaign.asp?cid=3963 Gul Rahman Gul Rahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
