Re: [SIESTA-L] Lattice relaxation and band structure calculations for In2O3

2007-10-16 Thread Yurko Natanzon
tent DFT LCAO program, http://www.uam.es/siesta on > behalf of Vasilii Artyukhov > Sent: Tue 10/16/2007 4:07 AM > To: SIESTA-L@listserv.uam.es > Subject: Re: [SIESTA-L] Lattice relaxation and band structure calculations > for In2O3 > > > 1) Did you turn the MD.UseSaveCG flag

Re: [SIESTA-L] Lattice relaxation and band structure calculations for In2O3

2007-10-16 Thread Semichaevsky, Andrey
ta on behalf of Vasilii Artyukhov Sent: Tue 10/16/2007 4:07 AM To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Lattice relaxation and band structure calculations for In2O3 1) Did you turn the MD.UseSaveCG flag on? Also, you might want to try MD.TypeOfRun Broyden, in my experience this is r

Re: [SIESTA-L] Lattice relaxation and band structure calculations for In2O3

2007-10-16 Thread Vasilii Artyukhov
1) Did you turn the MD.UseSaveCG flag on? Also, you might want to try MD.TypeOfRun Broyden, in my experience this is really superior to CG. 1) Екн 2007/10/16, Semichaevsky, Andrey <[EMAIL PROTECTED]>: > > Dear Siesta users, > > I have two questions related to the calculation of the electronic > st

[SIESTA-L] Lattice relaxation and band structure calculations for In2O3

2007-10-15 Thread Semichaevsky, Andrey
Dear Siesta users, I have two questions related to the calculation of the electronic structure of In2O3 in Siesta: 1) The optimization of the atomic positions using the MD/CG method results in very long runs for 80 atoms using the DZP basis, and the wallclock time limit is exhausted. The CG