Re: [SIESTA-L] Pseudopotential issue

The error you are getting is because of the format of the input file. The atom program is very very sensitive to the format of the input file. Use the ruler and compare the exact spacing etc of the the rc and all other parameters. It will work.Sanjay. --- On Mon, 5/19/08, Anastassia Alexandrova <[E

[SIESTA-L] Pseudopotential issue

Dear Users, I am trying to use the program atom to generate pseudopotentials for siesta. However, I cannot generate them for elements like Mo and Ta. Is there a restriction on the maximum number of electrons or maximum main quantum number? Here is an example my input: pg Mo with 4d states

[SIESTA-L] Bug in band structure.

Hello siesta user, I am doing some calculations on CaRuO3. When i have drawn the band structure near the fermi level. I saw most of the bands are flat in nature. I compare the dos with other ab-initio results and it is giving me correct results. But the problem is in the band structure plot. I als

Re: [SIESTA-L] MgO e vs V curve

simple ... u are using "MD.variablecell = true" .. then every time your final cell goes to the same configuration! Cheers NH On Mon, May 19, 2008 at 12:19 PM, Sonia Mehra <[EMAIL PROTECTED]> wrote: > Dear Siesta Users, > Can any one help me in telling that what changes I should make in attached

[SIESTA-L] MgO e vs V curve

Dear Siesta Users, Can any one help me in telling that what changes I should make in attached file of MgO.fdf to get the e vs V curve .As I have changed the lattice constant also but the value of total energy at every stage is coming same. thanks in advance to all with regards Sonia Mehra