Dear Madan, Yes,you provide the psf format input file of which the information can be read from the header of psf psp.But how can you kown the input file of upf format.
I want to use the same input parameters to generate upf and psf format psp files. I have got a program called APE,which can use one input file to generate upf and psf and fhi and abinit psp's. And I am learning the APE,I hope this program can help me to generate the same psp's used in ATK and siesta. Beacause I want to study the difference between transiesta and ATK,so the psp used must be the same.But they have different format. So ...... I have learnt the ATOM program before. Thanks all the same. YOURS Guangping 2010-09-29 Guangping Zhang 发件人: "Madan Mithra. L. M" <[email protected]> 发送时间: 2010-09-29 21:16 主 题: Re: [SIESTA-L] about the upf and psf generating from ATOM 收件人: [email protected] Dear Guangping, The cut-off radii for various angular momentum channels are given in the header of the PSP (2s 2.00 r= 1.24/2p 3.00 r= 1.24/3d 0.00 r= 1.24/4f 0.00 r= 1.24/ ). The pseudo has been generated with non-linear core correction. The radius user for applying core-correction can not be seen in the header of the pseudo. So, if you do not want to use core-correction use the following input : ---- No core correction --- pg 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 1.24 1.24 1.24 1.24 #12345678901234567890123456789012345678901234567890 Ruler ------ With core correction - Core radius = 0.45 Bohr (Last row, 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 1.24 1.24 1.24 1.24 0.00 0.45 #12345678901234567890123456789012345678901234567890 Ruler -------------------------------------- Hope this helps - Madan On Wed, Sep 29, 2010 at 8:23 AM, Guangping Zhang <[email protected]> wrote: > Dear siesta users: > Now I have to convert the pseudopotential upf format used in ATK into psf > format used in Siesta or vice versa. > And I saw they are generated by the same progaram "ATOM",so there must be > some way to convert them mutually. > The head of upf file: > --------------------------------------------------------- > <PP_INFO> > ATM3 no_date Troullier-Martins > </PP_INFO> > <PP_HEADER> > 0 Version Number > C Element > NC Norm - Conserving pseudopotential > T Nonlinear Core Correction > SLA PW PBE PBE PBE Exchange-Correlation functional > 4 Z valence > 0 Total energy > 0.0000000 0.0000000 Suggested cutoff for wfc and rho > 3 Max angular momentum component > 1006 Number of points in mesh > 4 4 Number of Wavefunctions, Number of Projectors > Wavefunctions nl l occ > 2S 0 2 > 2P 1 2 > 3D 2 0 > 4F 3 0 > </PP_HEADER> > ----------------------------------------------------- > while the head of psf file: > ------------------------------------------------ > N pb nrl pcec > ATM3 12-MAR-06 Troullier-Martins > 2s 2.00 r= 1.24/2p 3.00 r= 1.24/3d 0.00 r= 1.24/4f 0.00 r= 1.24/ > 4 0 1018 0.354107453809E-03 0.125000000000E-01 5.00000000000 > Radial grid follows > ------------------------------------------------------- > So they are both generate by ATOM,but in siesta ,the ATOM does not have the > functional to generate upf format. > > Who can help me out? > > Thanks in advance! > > Yours Guangping > 2010-09-29 > ________________________________ > Guangping Zhang -- ---------------------------------------- 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 ----------------------------------------
