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

On Wed, 3 Aug 2005 02:21:28 +0900, Min Seung Kyu [EMAIL PROTECTED] wrote: Dear SIESTA users, I generated a pseudopotential for S like following = #2345678901234567890123456789012345 pe S Pseudopotential tm2 S car 0.0 0.0 0.0 3

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

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

Hi Min, The input file that you are using to generate pseudopotential for S contains the keyword 'pe' which implies that you are using core corrections. In this case, the last number in the last line is read as the core radii which is supposedly '0.00' in your case. The second to last number

[SIESTA-L] Reading error in atom.f

Dear SIESTA users, I generated a pseudopotential for S like following = #2345678901234567890123456789012345 pe S Pseudopotential tm2 S car 0.0 0.0 0.0 33 30 2.00 0.00 31 6.00 0.00 32