HCTH407 GTH pseudopotential set?
NUCP2K
chenh... at gmail.com
Mon Aug 30 04:58:37 UTC 2010
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 atom.ae ***
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
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