Difference between revisions of "Explanations for C2H2 gs output files"

Revision as of 13:36, 13 June 2017

C2H2-info.data

Information of results for ground state calculations.

 Total number of iteration =  109
  
 Number of orbitals =  8
 Number of filled orbitals =  5
 
 Total energy =  -339.7041969146126
 1-particle energies
     1       -18.4492      2       -13.9884      3       -12.3936      4        -7.3311
     5        -7.3311      6        -0.5331      7        -0.5331      8         0.1757
 
 Size of the box     =  15.99999363026235 15.99999363026235 15.99999363026235
 Grid spacing          =  0.2499999004728493 0.2499999004728493 0.2499999004728493
 
 Number of atoms =  4
 iZatom( 1)       =            6
 iZatom( 2)       =            1
 
 Ref. and max angular momentum and pseudo-core radius of PP
 ( 1)   Ref, Max, Rps =   1   1   0.800
 ( 2)   Ref, Max, Rps =   0   0   0.800

dns.cube

cube file

elf.cube

psi1.cube

dos.data

pdos1.data