Dear SIESTA users, I'm new in Siesta too and I'm learning now how to generate pseudopotentials. I have read ATOM manual and also I have had a look on some parts of atom code ... but I still have the same question as Alberto about the data printed in *.psf files. What do head numbers mean?
Si.psf from SIESTA web: Si pb nrl nc ATM 3.2.2 9-APR-07 Troullier-Martins 3s 2.00 r= 1.77/3p 2.00 r= 1.96/3d 0.00 r= 2.11/4f 0.00 r= 2.11/ 4 0 1075 1.770537269047E-04 1.250000000000E-02 4.000000000000 Radial grid follows Thank you for your help. It's very interesting for new users to read your answers, it's a great way to learn ! Núria -----Mensaje original----- De: Alberto [mailto:[email protected]] Enviado el: miércoles, 16 de febrero de 2011 10:50 Para: [email protected] CC: Madan Mithra. L. M Asunto: Re: [SIESTA-L] Problem Generating and Testing Pseudopotential. Dear Madan and SIESTA users, I continue to have problems with ATOM pseudopotential testing: Thanks to Dr. Mithra for feedback, I've been able to generate the pseudopotential corresponding to the input file Dr. Mithra sent, but I have not been able to test it yet. ¿Is there any problem with my test input file? (***see below for input file) Anyway, when I sent the last message I wanted to know the meaning of the numbers in the last line of the pseudopotential header (that are not always the same, notice the 1018/1019) 4 0 1018 0.354107453809E-03 0.125000000000E-01 5.00000000000 4 0 1019 3.541074538095E-04 1.250000000000E-02 5.000000000000 First line corresponds to the header of a home-made pseudopot. and the second to the SIESTA page N.psf. I can guess some of them, like the 5 is the number of e- in valence and 4 is the number of orbitals, but I don't know sure, and have no clue with some of them. If anyone can help me here it will be appreciated. Thanks again to Dr. Madan for feedback, and in advance to anyone who can give some suggestion. ***Input file for the test: ae NGS n=N c=pb 0.0 1 2 2 0 2.00 0.00 2 1 3.00 0.00 ae NEX n=N c=pb 0.0 1 2 2 0 1.00 0.00 2 1 3.00 1.00 pt NGS n=N c=pb 0.0 1 2 2 0 2.00 0.00 2 1 3.00 0.00 pt NEX n=N c=pb 0.0 1 2 2 0 1.00 0.00 2 1 3.00 1.00 2011/2/10 Madan Mithra. L. M <[email protected]>: > Dear Alberto, > > I checked the N.psf and N1018.psf, they seem to be identical. > > N1018.psf : > > N pb nrl nc > ATM3 10-FEB-11 Troullier-Martins > 2s 2.00 r= 1.48/2p 3.00 r= 1.48/3d 0.00 r= 1.48/4f 0.00 r= 1.48/ > 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 > > --------------------- > N.psf > > N pb nrl nc > ATM 3.2.2 9-APR-07 Troullier-Martins > 2s 2.00 r= 1.48/2p 3.00 r= 1.48/3d 0.00 r= 1.48/4f 0.00 r= 1.48/ > 4 0 1019 3.541074538095E-04 1.250000000000E-02 5.000000000000 > Radial grid follows > 4.454123447920E-06 8.964272871786E-06 1.353115299162E-05 1.815547739173E-05 > > -------------- > > I have generated and tested Nitrogen pseudo with Non-linear > corecorrection and it works for me. Here is the input. The > Corecorrection radius is 0.6 (last line & last column). > ---------------------------------------------------------------------------- ---------------------------- > %define FREE_FORMAT_RC_INPUT > pe Nitrogen TM2 Pseudopotencial GS ref > tm2 3.00 > N pb > 0 > 1 4 > 2 0 2.00 > 2 1 3.00 > 3 2 0.00 > 4 3 0.00 > 1.25 1.25 1.25 1.25 0.00 0.60 > > #12345678901234567890123456789012345678901234567890 Ruler > ---------------------------------------------------------------------------- ---------------------------- > > Best wishes > > -- Madan > ---------------------------------------- > Madan Mithra .L.M > Senior Research Fellow > Dept.of Physics > Indian Institute of Science > Bangalore - 560 012 > INDIA > ......................................... > Phone : 91-80-22932313 (Lab) > FAX : (080) 360 2602 > ---------------------------------------- >
