Thanks Pratiba. I'm sorry but I dont understand your question regarding CIF. I gave the input of Au coordinates manually. My interest here is in the Hamiltonian and not in the energy or E-k plot. So i need a bigger system to solve.
On Thu, Apr 14, 2011 at 5:41 PM, Prathibha Ramaprasad <prama...@asu.edu>wrote: > Do you have a CIF or any other structure file for Au? > > Also if Au does not have degenerate symmetries, just providing 2-atom > primitive cell should work too. > > Prat > > On Thu, Apr 14, 2011 at 2:34 PM, janakiraman balachandran < > jana...@umich.edu> wrote: > >> Dear Dangxin >> >> Thank you for the reply. Why do you say that i need to give only one atom? >> How would the program know the difference between FCC and BCC if i give only >> one atom? >> >> I would prefer to do a bulk calculation with 14 atom FCC since i need that >> output somewhere else. >> >> On Thu, Apr 14, 2011 at 5:29 PM, Dangxin Wu <dangxi...@yahoo.com> wrote: >> >>> Are you doing a bulk calculation? There should be only one atom in one >>> unit cell of FCC according to your input cell parameters (at [0, 0, 0]). >>> Looking at the warnings in your output, many of the atoms are repeated (they >>> are exactly the same atom). >>> >>> Dangxin >>> >>> ------------------------------ >>> *From:* janakiraman balachandran <jana...@umich.edu> >>> >>> *To:* siesta-l@uam.es >>> *Cc:* Prathibha Ramaprasad <prama...@asu.edu> >>> *Sent:* Thu, April 14, 2011 3:19:39 PM >>> *Subject:* Re: [SIESTA-L] Au unit cell not converging >>> >>> Hi >>> Thanks for the reply. I use one unit cell of FCC. It has 14 Au atoms. >>> Infact i visualized them using molden and computed the distance. I dont see >>> anything wrong with the input >>> >>> Ram >>> >>> On Thu, Apr 14, 2011 at 5:07 PM, Prathibha Ramaprasad >>> <prama...@asu.edu>wrote: >>> >>>> Ram, >>>> >>>> Most likely you have included more atoms than there should be in the >>>> unit cell, for example the ones belonging to an adjacent unit cell (as most >>>> crystal viewing tools do). Carefully examine the atoms at the border of >>>> your >>>> unit cell and remove the extra ones. As siesta uses periodic cells, these >>>> atoms overlap and give you the error you have mentioned. >>>> >>>> Prat >>>> >>>> >>>> On Thu, Apr 14, 2011 at 1:51 PM, janakiraman balachandran < >>>> jana...@umich.edu> wrote: >>>> >>>>> Hi >>>>> I'm trying to run a Au unit cell in siesta. However i'm getting a >>>>> warning stating the atoms on opposite surfaces are too close (distance >>>>> 0). >>>>> Subsequently i get an error that says the leading minor is not positive >>>>> definite and hence diagonalization cannot be performed. I'm very sure >>>>> that i >>>>> have used the correct Lattice distance. I'm not sure what causes the >>>>> problem. I have attached the fdf file. I have commented the * >>>>> kgrid_Monkhorst_Pack* and* BandLines*. But even with them uncommented, >>>>> i get the same error >>>>> >>>>> I need to make it work as soon as possible. Hence any help to sort this >>>>> problem would be greatly appreciated >>>>> >>>>> Thank you >>>>> >>>>> Regards >>>>> Ram >>>>> >>>> >>>> >>> >> >
