Re: [SIESTA-L] speed up the MD nose calculation

2007-09-04 Thread Riccardo Rurali
Dear Bipul, i am using the nose MD calculation for liquid tin, with 120 atoms But the calculations are going really slow. Since siesta can made mainly for MD calculations, so the calculations must be fast. SIESTA able to do only 300 or 400 step in a whole day with 8

[SIESTA-L] speed up the MD nose calculation

2007-09-04 Thread bipul rakshit
hello siesta user, i am using the nose MD calculation for liquid tin, with 120 atoms But the calculations are going really slow. Since siesta can made mainly for MD calculations, so the calculations must be fast. SIESTA able to do only 300 or 400 step in a whole day with 8

Re: [SIESTA-L] question about energy of a single atoms

2007-09-04 Thread Andrei Postnikov
On Tue, 4 Sep 2007, bipul rakshit wrote: | hello siesta user, | i am doing calculations on Sn (tin)... | i do the convergence test for mesh cutoff and monhorsk pack. | the cubic Sn converges at 8x8x8 and mesh cutoff of 268 Ry. Since i use 8 atoms per unit cell so i get 512 atoms

[SIESTA-L] question about energy of a single atoms

2007-09-04 Thread bipul rakshit
hello siesta user, i am doing calculations on Sn (tin)... i do the convergence test for mesh cutoff and monhorsk pack. the cubic Sn converges at 8x8x8 and mesh cutoff of 268 Ry. Since i use 8 atoms per unit cell so i get 512 atoms (auxillary supercell 4x4x4) Now my question is