[CPMD-list] PP

[GU ZHIHUI]

Dear all,
 
When I generate the pseudopotential of the atom by ATOMC, the file gives
three parts of digital data in which one is potential, one is wavefunction,
and another one is ATDENS. Each part of data includes some columns of data. 
 
Could anyone tell me what the each column data stands for in each data part?
Following is a sample:
 
&POTENTIAL
   763
 0.80128205E-04      -0.23956688E+02 -0.23942184E+02 -0.29221458E+02
-0.49135861E+02
 0.81530449E-04      -0.23956688E+02 -0.23942184E+02 -0.29221458E+02
-0.49135861E+02
 0.82957232E-04      -0.23962513E+02 -0.23948009E+02 -0.29227283E+02
-0.49141686E+02
 0.84408983E-04      -0.23939802E+02 -0.23925297E+02 -0.29204571E+02
-0.49118975E+02
 0.85886140E-04      -0.23915350E+02 -0.23900845E+02 -0.29180120E+02
-0.49094523E+02
 0.87389148E-04      -0.23922055E+02 -0.23907550E+02 -0.29186825E+02
-0.49101228E+02
 0.88918458E-04      -0.23920218E+02 -0.23905714E+02 -0.29184988E+02
-0.49099391E+02
 0.90474531E-04      -0.23920724E+02 -0.23906219E+02 -0.29185493E+02
-0.49099897E+02
 0.92057835E-04      -0.23920586E+02 -0.23906082E+02 -0.29185356E+02
-0.49099759E+02
 0.93668847E-04      -0.23920626E+02 -0.23906121E+02 -0.29185395E+02
-0.49099799E+02
 0.95308052E-04      -0.23920616E+02 -0.23906112E+02 -0.29185386E+02
-0.49099789E+02
...............................
&END
&WAVEFUNCTION
   763
 0.80128205E-04       0.88734400E-05  0.17666252E-09  0.22589226E-12
0.23716948E-15
 0.81530449E-04       0.90287252E-05  0.18289981E-09  0.23796035E-12
0.25421225E-15
 0.82957232E-04       0.91867279E-05  0.18935732E-09  0.25067317E-12
0.27247970E-15
 0.84408983E-04       0.93474956E-05  0.19604282E-09  0.26406516E-12
0.29205982E-15
 0.85886140E-04       0.95110768E-05  0.20296435E-09  0.27817261E-12
0.31304697E-15
 0.87389148E-04       0.96775206E-05  0.21013026E-09  0.29303373E-12
0.33554224E-15
 0.88918458E-04       0.98468772E-05  0.21754918E-09  0.30868880E-12
0.35965399E-15
 0.90474531E-04       0.10019198E-04  0.22523002E-09  0.32518023E-12
0.38549839E-15
 0.92057835E-04       0.10194534E-04  0.23318205E-09  0.34255270E-12
0.41319995E-15
 0.93668847E-04       0.10372938E-04  0.24141483E-09  0.36085328E-12
0.44289212E-15
 0.95308052E-04       0.10554464E-04  0.24993829E-09  0.38013154E-12
0.47471794E-15
 0.96975943E-04       0.10739167E-04  0.25876267E-09  0.40043974E-12
0.50883073E-15
................................
&END
&ATDENS
   763
 0.80128205E-04      0.19100396E+07
 0.81530449E-04      0.18449030E+07
 0.82957232E-04      0.17819877E+07
 0.84408983E-04      0.17212180E+07
 0.85886140E-04      0.16625206E+07
 0.87389148E-04      0.16058249E+07
 0.88918458E-04      0.15510627E+07
 0.90474531E-04      0.14981680E+07
..............
&ENDS
 
By the way, Could anyone gives me some suggestions about the R cutoff for
valence orbitals and R core cutoff??
 
Many thanks!!
 
 
Zhihui Gu

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