Re: [SIESTA-L] Spin polarization

Dear Eduardo Anglada, Last month I have posted asimilar question about Qtot in some spin polarized GGA calculations. in my case Qup = 126.5 and Qdown = 126.5. The correct values shold be 127 and 126. I did not have incomplete scf convergence or an excesive el

Re: [SIESTA-L] Posible SPAM: How to calculate the interlayer inter actions of graphite using SIESTA?

Dear Ren, it is not possible to obtain a good interlayer interaction with PBE. Check the literature and you will find that more many VDW interactions is repulsive. LDA may give some acceptable results but just by a fortuitous error cancelation. All the DFT methos fails whe

Re: [SIESTA-L] Is there a psf for La

Dear Siesta user, I have recently installed Ubuntu 7.1 on a core 2 duo machine. I would like to know if somebody has installed siesta on it? I have been able to install ifort and mkl but when I try to compile the atom program or siesta the congifure.log tells me

Re: [SIESTA-L] Vacancy formation energy

hi roberto, I think that you may replace Et(1) by E(64)/64. perhaps the other users can correct me, if I am making a mistake... best regards, pablo - Original Message - From: Roberto Veiga To: SIESTA-L@listserv.uam.es Sent: Friday, A

Re: [SIESTA-L] Vacancy formation energy

calculate the formation energy of a single vacancy in a 64-atoms bcc lattice? []s, Roberto - Original Message From: Pablo A. Denis <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Monday, September 1, 2008 10:39:54 AM Subject: Re: [SIESTA-L] Vacancy formation energy

Re: [SIESTA-L] Vacancy formation energy

I think that there is another issue that may be more important. the orbital confining cut-off. Are you using the default PAO.EnergyShift = 0.02 Ry? The default values is way too large... The results can change a lot if you use larger values. In you case I would try with 0.01 Ry and 0.001 Ry. The

Re: [SIESTA-L] Lattice constant for Si diamond structure differs much from literaturevalue

Hi Stephan, I do not think that this is a ''great'' difference, but maybe you can try with a smaller PAO.EnergyShift, 0.001 Ry... best regards, pablo - Original Message - From: Stefan Leiding To: SIESTA-L@listserv.uam.es Sent: Monday

Re: [SIESTA-L]

Hi Yusia, my experience with siesta is small so maybe I am wrong, but for the Energyshift it is better to have a smaller value so the cut-off radius of the orbitals is longer and thus, the basis set is more extended. Also, a smaller PAO.EnergyShift reduces the BSSE very much.

[SIESTA-L] N chemical potential from NH3

Dear Siesta users, I have a problem on how it is defined the chemical potential of nitrogen if I use NH3. It is correct to estimate it in this way: Energy(NH3) = u(N) + 3u(H) -Energy(NH3) is the total energy of NH3 -u(H) is the chemcial potential of H, for whi

Re: [SIESTA-L] mulliken Qtot

Thank you very much for your answers Ian and Andrei. The smearing (5K) improved the situation. The spin up is 123.7 and the spin down 123.3, but there is 0.3 spin in the wrong place. The energy is nearly the same, only 0.0005 eV lower, thus at least in energetic terms i do not expect this to b

Re: [SIESTA-L] RE : Re: [SIESTA-L] stacking

supported by SIESTA and try them !!! Best wishes, Imad "Pablo A. Denis" <[EMAIL PROTECTED]> a écrit : Dear Oleksandr, Thank you very much for your answer. I have been playing a little with the basis sets. The problem was basis set. BSSE optimization i

Re: [SIESTA-L] stacking

Dear Oleksandr, Thank you very much for your answer. I have been playing a little with the basis sets. The problem was basis set. BSSE optimization is important, but only for the default DZP. The interaction energies without BSSE are atractive by 10-18 kcal/mol, very huge as usual for siesta.

Re: [SIESTA-L] stacking

Dear Oleksandr, Thanks for your answer. I did CG relaxation, in the mail I only included a part of the .fdf, maybe I was doing a mistake when estimating the BSSE correction. It is true LDA should give the atracction. Indeed, when I optimize including BSSE I obtain

[SIESTA-L] stacking

Dear siesta users, i am performing some tests in pi stacked complexes, small systems like the benzene dimer. The problem that I am facing is that when I use LDA/DZP methodology I find that the interaction between the perfect sandwich benzene dimer (BBS) (two benzenes in perfect alingment) is r

[SIESTA-L] band mixing problem with siesta

Dear Siesta users, We are having some problems with the band structure. The face this problem when we have metallic systems which have for example 2 bands which crosses the fermi level ( a (n,n) SWCNT for example). When we use gnubands to plot get the bands.dat, th

Re: [SIESTA-L] band mixing problem with siesta

Dear Andrei Postnikov, thank you very much for your answer (one more time!). what I mean when I said that that the results did not change, was that we used a denser k-mesh along gamma to X (600 points) and it was still very difficult to decide how the

Re: [SIESTA-L] band mixing problem with siesta

ed, Apr 15, 2009 at 12:41 PM, Pablo A. Denis wrote: Dear Andrei Postnikov, thank you very much for your answer (one more time!). what I mean when I said that that the results did not change, was that we used a denser k-mesh along gamma to X (600 points) and it was still very difficult to decide how

Re: [SIESTA-L] memory requirement

Hi walter, Siesta "eats" a lot of RAM, so the next time that you buy computers buy as much RAM as you can (at least more than 2gb per core). Your can reduce the amount of memory required using the options: DirectPhi .true. and SaveMemory .true. You save some memory at th

Re: [SIESTA-L] Molecules Interaction suaitable basis set

hi reza, please post your .fdf so we can check it... best regards, pablo - Original Message - From: Reza Kalantari To: SIESTA-L@listserv.uam.es Sent: Sunday, May 31, 2009 4:53 PM Subject: [SIESTA-L] Molecules Interaction suaitable bas

Re: [SIESTA-L] DOS is not in accordance with the band structure

Dear Zhiyong, you can try to reduce the broadening to 0.005, 0.120 is (maybe) to high, and increase the number of points to 2000, but it may not help. Also, sometimes a shift of the kpoints can help (not always). I have the same problem very frequently, the DOS is not