Dear all,
I would like to know if it is possible to transfer psoudopotentials between ATK and SIESTA.
I made N-pseudopotential in SIESTA, the beginning of the file is :
SIESTA---------- NITROGEN.psf
N ca nrl nc
ATM 3.2.2 22-APR-09 Kerker
2s 2.00 r= 0.92/2p 3.00 r= 0.80/3d 0.00 r= 0.79/4f 0.00 r= 0.79/
4 0 1018 0.354107453809E-03 0.125000000000E-01 5.00000000000
Radial grid follows
0.445412344792E-05 0.896427287179E-05 0.135311529916E-04 0.181554773917E-04
0.228379686322E-04 0.275793583619E-04 0.323803874325E-04 0.372418060146E-04
0.421643737147E-04 0.471488596942E-04 0.521960427889E-04 0.573067116317E-04
0.624816647748E-04 0.677217108153E-04 0.730276685210E-04 0.784003669585E-04
0.838406456230E-04 0.893493545690E-04 0.949273545435E-04 0.100575517120E-03
0.106294724837E-03 0.112085871330E-03 0.117949861479E-03 0.123887611544E-03
0.129900049310E-03 0.135988114233E-03 0.142152757586E-03 0.148394942607E-03
0.154715644649E-03 0.161115851336E-03 0.167596562712E-03 0.174158791402E-03
-----------------------------------------------------------------------------------------------------------------------
The ATK pseudopotential file with name - n_pz.upf contain this information in the begining:
<PP_INFO>
ATM3 no_date Troullier-Martins
</PP_INFO>
<PP_HEADER>
0 Version Number
N Element
NC Norm - Conserving pseudopotential
T Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
5 Z valence
0 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
3 Max angular momentum component
1018 Number of points in mesh
4 4 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2
2P 1 3
3D 2 0
4F 3 0
</PP_HEADER>
<PP_MESH>
<PP_R>
4.45412344792e-06 8.96427287179e-06 1.35311529916e-05 1.81554773917e-05
2.28379686322e-05 2.75793583619e-05 3.23803874325e-05 3.72418060146e-05
4.21643737147e-05 4.71488596942e-05 5.21960427889e-05 5.73067116317e-05
6.24816647748e-05 6.77217108153e-05 7.3027668521e-05 7.84003669585e-05
8.3840645623e-05 8.9349354569e-05 9.49273545435e-05 0.00010057551712
0.000106294724837 0.00011208587133 0.000117949861479 0.000123887611544
0.00012990004931 0.000135988114233 0.000142152757586 0.000148394942607
0.000154715644649 0.000161115851336 0.000167596562712 0.000174158791402
0.000180803562768 0.000187531915069 0.000194344899623 0.000201243580973
0.000208229037052 0.000215302359352 0.000222464653093 0.0002297170374
0.000237060645471 0.00024449662476 0.000252026137154 0.000259650359155
------------------------------------------------------------------------------------------------------------------------------
The beginning of the radial grid is the same. I checked the file further and the numbers are almost match. Therefore my question is:
Can I use the redial grid from ATK program in my SIESTA calculation?
Obviously their is some relation.
One more question:
what is the difference between the files:
'chemical-element' _pz.upf and 'hemical-element' _pbe.upf
Thank you very much for your help.