Re: [SIESTA-L] Au unit cell not converging

al Message - From: "janakiraman balachandran" To: siesta-l@uam.es Sent: Friday, April 15, 2011 10:32:57 AM Subject: Re: [SIESTA-L] Au unit cell not converging Thanks to all your help. I start to understand the problem. I changed the lattice vectors as follows %block LatticeVectors

Re: [SIESTA-L] Au unit cell not converging

gt;> On Thu, Apr 14, 2011 at 5:29 PM, Dangxin Wu 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, man

Re: [SIESTA-L] Au unit cell not converging

t;>>> 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 >>>> >>>>

Re: [SIESTA-L] Au unit cell not converging

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 >>> >>> *To:*

Re: [SIESTA-L] Au unit cell not converging

-- > *From:* janakiraman balachandran > *To:* siesta-l@uam.es > *Sent:* Thu, April 14, 2011 3:34:49 PM > > *Subject:* Re: [SIESTA-L] Au unit cell not converging > > Dear Dangxin > > Thank you for the reply. Why do you say that i need to give only o

Re: [SIESTA-L] Au unit cell not converging

t;> >> Dangxin >> >> -- >> *From:* janakiraman balachandran >> >> *To:* siesta-l@uam.es >> *Cc:* Prathibha Ramaprasad >> *Sent:* Thu, April 14, 2011 3:19:39 PM >> *Subject:* Re: [SIESTA-L] Au unit cell not con

Re: [SIESTA-L] Au unit cell not converging

this maillist can help you how to construct the cell. Dangxin From: janakiraman balachandran To: siesta-l@uam.es Sent: Thu, April 14, 2011 3:34:49 PM Subject: Re: [SIESTA-L] Au unit cell not converging Dear Dangxin Thank you for the reply. Why do you say that i

Re: [SIESTA-L] Au unit cell not converging

> > Dangxin > > -- > *From:* janakiraman balachandran > > *To:* siesta-l@uam.es > *Cc:* Prathibha Ramaprasad > *Sent:* Thu, April 14, 2011 3:19:39 PM > *Subject:* Re: [SIESTA-L] Au unit cell not converging > > Hi > Thanks for

Re: [SIESTA-L] Au unit cell not converging

From: janakiraman balachandran To: siesta-l@uam.es Cc: Prathibha Ramaprasad 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

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 wrote: > Ram, > > Most likely you have included more atoms

[SIESTA-L] Au unit cell not converging

I'm using siesta 1.3p and i have also attached the out file for reference. The program issues a warning at MD Step. Can someone tell me how to turn off MD step? -- Forwarded message -- From: janakiraman balachandran Date: Thu, Apr 14, 2011 at 4:51 PM Subject: Au unit cell not conv

Re: [SIESTA-L] Au unit cell not converging

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, the

[SIESTA-L] Au unit cell not converging

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