Matthias,<div> </div><div> Awesome ! Following your suggestions, I am able to build up the GTH potentials with HCTH407 functional. </div><div> </div><div> The HCTH407 potentials seem to work well, giving results close to HCTH120.</div> <div> </div><div> Thanks for your help.</div><div> </div><div>Hanning <div class="gmail_quote">On Mon, Aug 30, 2010 at 6:52 AM, Matthias Krack <<a href="mailto:matthia...@psi.ch">matthia...@psi.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi Hanning, the final segmentation fault may have various reasons and I cannot tell you exactly the reason. However, here are some suggestions concerning the fitting procedure: - The atomic all-electron reference calculation is usually performed for the relativistic atom. Such a run will produce more information which is later used as a reference during the fitting of the new pseudopotential. - use the final psp.par and weights.par files of an already optimised pseudopotential, e.g. C HCTH120 as a starting point. These parameters are most likely a very good guess. - don't try to optimise all parameters, just check the FITPAR file for C from another functional, e.g. again HCTH120 Best regards, Matthias <div><div></div><div class="h5"> On Aug 30, 6:58 am, NUCP2K <<a href="mailto:chenh...@gmail.com">chenh...@gmail.com</a>> wrote: > Dear CP2K community, > > Could someone share me the GTH pseodopotentials for Carbon and > Nitrogen using the HCTH407 functional ? It seems that only the files > for Oxygen and Hydrogen are on the repository. > > I tried to use the following "atoms.dat" file to build up the > pseudopotential for Carbon. > > C > HCTH407 > nonrel > 60.0 10.0 30.0 rmax,aa,bb > 1.3d0 50.0 rcov,rprb > 1 3 number of core and valence orbitals > 2 0 2.00 0.00 > 2 1 2.00 0.00 > 3 0 0.00 0.00 > > Some all-electron files were successfully generated together with the > "psp.par" > > 10 2.0 ng, rij (initial guess) > 1.3000000000 50.0000000000 rcov, rprb > non relativistic calculation > HCTH407 XC-functional > 6.000 4.000 0.325 0.0 0.0 0.0 0.0 znuc,zpseudo,rloc,gpot() > 2 lpx > 0.325 0.0 0.0 0.0 0.0 0.0 0.0 r_l(), hsep() > 0.325 0.0 0.0 0.0 0.0 0.0 0.0 r_l(), hsep() > 0.325 0.0 0.0 0.0 0.0 0.0 0.0 r_l(), hsep() > > and "weights.par". > > Initial weight-guess from atomic-program > ---------------------------------------- > .1E+03 weight_psir0 > n l so eigval chrg dchrg ddchrg res rnode dnode > ddnode > 2 0 0.00 1.0e0 1.0e0 0.0e0 0.0e0 0.0e0 1.0e0 0.0e0 > 0.0e0 > 2 1 0.00 1.0e0 1.0e0 0.0e0 0.0e0 0.0e0 1.0e0 0.0e0 > 0.0e0 > 3 0 0.00 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 > 0.0e0 > > Thereafter, I created the file "FITPAR" as instructed: > > Fit Parameter > t t t t t rloc,gpot(1,..,4) > 2 lmax > t t t t t t t r_l(1),h11,h12,h22,h13,h23,h33 (l=0) > t t t t t t t r_l(2),h11,h12,h22,h13,h23,h33 (l=1) > f f f f f f f r_l(3),h11,h12,h22,h13,h23,h33 (l=2) > f f f f f f f r_l(4),h11,h12,h22,h13,h23,h33 (l=3) > > However, when I typed "/pseudo.x -orth -c100 -n600", the program > crashed with the following messages: > > ********************************************* > *** pseudo_2.2 *** > *** fitting of *** > *** goedecker type pseudopotentials *** > *** last changes: 14.7.98 *** > ********************************************* > > orthogonalize the projectors > 100 fit cycles > 600 max. simplex iterations > *** Reading data from <a href="http://atom.ae" target="_blank">atom.ae</a> *** > pseudo states = 3 > znuc = 6.0000000000000000 > zpseudo = 4.0000000000000000 > r_covalent = 1.3000000000000000 > r_confining = 50.000000000000000 > ispp = n > icorr = HCTH407 > gridpoints = 477 > nl s occ eigenvalue charge(rcov) > 2s 0.0 2.0000 -0.5169586012 0.4040927822 > 2p 0.0 2.0000 -0.2003521860 0.3587996075 > 3s 0.0 0.0000 -0.0090950680 0.0182791586 > *** Quantum numbers *** > AE <-> PSEUDO > n,l(AE): 2 0 n,l(PS): > 1 0 > n,l(AE): 2 1 n,l(PS): > 1 1 > n,l(AE): 3 0 n,l(PS): > 2 0 > *** Reading data from psp.par > *** > > Initial Pseudpotential Parameter from psp.par > --------------------------------------------- > 1.300 50.000 rcov,rprb > non relativistic calculation > HCTH407 XC-functional > local part > 6. 4.00 0.325 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > znuc,zion, rloc, gpot() > nonlocal > part > 2 lpx, > (Projectors for l=0..lpx) > l= > 0 > 0.325 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E > +00 r_l(),hsep(), so=0 > l= > 1 > 0.325 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E > +00 r_l(),hsep(), so=0 > l= > 2 > 0.325 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E > +00 r_l(),hsep(), so=0 > > Reading actual weights from file weights.par > > Basis: > ------ > amin,a0in,amax 0.1625E+00 0.3250E+00 0.1300E+01 > gaussian 0.1249E+02 0.8242E+01 0.5438E+01 .... 0.4484E+00 0.2959E+00 > gaussians: 10 > r-grid: 0.4063E-03 0.4520E-03 0.5029E-03 .... 0.1079E+03 0.1200E+03 > gridpoints: 119 > T T T T T > T T T T T T T > T T T T T T T > F F F F F F F > fitting parameter determined by 'FITPAR' > l= 0 > warning! transformation of hsep(): no fit of h(1,2) > l= 0 > warning! transformation of hsep(): no fit of h(1,3) > l= 0 > warning! transformation of hsep(): no fit of h(2,3) > l= 1 > warning! transformation of hsep(): no fit of h(1,2) > l= 1 > warning! transformation of hsep(): no fit of h(1,3) > l= 1 > warning! transformation of hsep(): no fit of h(2,3) > fitting parameter: > rloc > gpot(1) > gpot(2) > gpot(3) > gpot(4) > r_l(1) > hsep(1,1) > hsep(1,3) > hsep(1,6) > r_l(2) > hsep(2,1) > hsep(2,3) > hsep(2,6) > maxdim,nfit: 30 13 > nfit= 13 > penalties for start simplex: > Segmentation fault > > Can someone tell me what went wrong? > > Thanks. > > Hanning -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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