[SIESTA-L] ghost states with 2 KB projectors per angular momentum

Dear SIESTA users, I'm using 2 KB projectors per angular momentum for Ga (I found it to be very important for total energy). I obtain for S orbital: l= 0 rc= 3.014658 el= -0.656305 Ekb=405.567146 kbcos= 0.001916 no ghost states for 1 KB prjector, and for 2 projectors (I use default

Re: [SIESTA-L] .DM files in different arquitectures

Alexandre Reily Rocha <[EMAIL PROTECTED]> writes: > Hello SIESTA users, > >I've been running SIESTA on a number of different computer > arquitectures (actually just two). Is it possible to save the .DM files > in ascii format so the calculations can be restarted on a different > arquitectur

[SIESTA-L] Problem with Compiling & Linking of Parallel Version with PGF90

Dear SIESTA users, i want to compile the parallel version of SIESTA with the Portland Group Compiler PGF90 version 5.1-3. The compilation process works very well but at the last step when linking all the object files together to the binary "siesta" i get the following errors: ---

[SIESTA-L] .DM files in different arquitectures

Hello SIESTA users, I've been running SIESTA on a number of different computer arquitectures (actually just two). Is it possible to save the .DM files in ascii format so the calculations can be restarted on a different arquitecture compared to a previous run? Or, does anybody have a sm

Re: [SIESTA-L] band structures of CNT

On Tue, 2 Aug 2005 16:25:26 -0700, Khairul Alam wrote > Dear siesta users, > > I was trying to calculate the band structures of carbon nanotube. I > generated the pseudo-potential using atom program. But when I run > siesta I am getting the following error. Any tips? > > Error: > > atom: Called

Re: [SIESTA-L] Reading error in atom.f

Thanks Neeti, I used 'pg' instead of 'pe' following your opinion. However I got the same error messages following: sZ= 16Mass= 32.070Charge= 0. Lmxo=1 Lmxkb=1 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 n

[SIESTA-L] band structures of CNT

Dear siesta users, I was trying to calculate the band structures of carbon nanotube. I generated the pseudo-potential using atom program. But when I run siesta I am getting the following error. Any tips? Error: atom: Called for C (Z = 6) read_vps: ERROR: You must generate a pseudopotential r