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

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(C2H2-info.data)
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== C2H2-info.data ==
 
== C2H2-info.data ==
  
Information of results for ground state calculations.
+
Information of results for ground state calculations. At the present, units in this file are following.
 +
Total energy and 1-particle energies: eV
 +
Size of the box and Grid spacing: Angstrom
 +
Pseudo-core radius: Angstrom
 +
 
  
 
<pre>
 
<pre>

Revision as of 13:45, 13 June 2017

C2H2-info.data

Information of results for ground state calculations. At the present, units in this file are following. Total energy and 1-particle energies: eV Size of the box and Grid spacing: Angstrom Pseudo-core radius: Angstrom


 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