# is there any basis sets available for the In and Sb correspond to their GTH poseudopotentials?

Matt W MattWa... at gmail.com
Wed Jul 25 14:12:59 UTC 2007

```Dear Jiangping,

I'm afraid you'll have to make the basis sets yourself.  There has
been some discussion on how to do this on the Berlioz site.  Search
for "Basis".  I'm certainly no expert on this, so the following is
only some uninformed suggestions, but might get you started.
Basically this repeats Mattias Krack's help from the other forum.

The basis set generator is available on the cp2k homepage.  The
following input files gave me basis sets that at least ran, but
there'll be a lot more work to create production quality basis sets.

Hope this gets you going, and maybe one of the experts will add some
extra information,

Matt

p.s. you need to remove the comments for the In input to run.

----------------------------------------------

Input In

&ATOM
NAME  In
PPOT                   # use pseudo potential
OPTI  1.0D-9       # SCF convergence on gradient
ZVAL  49             # Z nuclear
ZEFF  3                # Z effective with pseudo
LMAX  2               # lmax gaussian function to be optimised
OCCU                   # occupations
1 2                       # 1 s shell with 2 e-
1 1                       # 1 p shell with 1 e-
1 0                       # 1 d shell with - e-
MIXI  0.2               # mixing parameter
CONV  1.0D-14     # numerical precision, I think
ITER  200              # max iterations
IPPN  100              # something else to do with numerical precision
XCFN  PADE          # exchange correlation function
&END

# Initial guess at basis functions, 1 for each l, with the same
exponents you get
# family basis functions.  In this case 5 primitive gaussians for each
shell.

&BASIS
GAUS
5
2.4648638319        1.3110027756        0.6076850366
0.2532242096
0.1028326656
1 2 3 4 5
5
2.4648638319        1.3110027756        0.6076850366
0.2532242096
0.1028326656
1 2 3 4 5
5
2.4648638319        1.3110027756        0.6076850366
0.2532242096
0.1028326656
1 2 3 4 5
&END

# Pseudo potential in CPMD format

&POTENTIAL
GOEDECKER
3                                    LMAX
.610000000                                 RC
1     2.865776757   #C  C1
.770601968  3   1.256193598    .153856196   -.067905338   -.
397254989    .175330829   -.278329062 H(s) 11 12 13 22 23 33
.858131595  2    .494458640    .160912630   -.380788783 H(p) 11
12 22
1.088690904  1    .129207782 H(d) 11
&END

-----------------------------------------------------------------------

In output

1
5  0  2  5  2  2  2
1.80983616    -0.02361623    -0.05100125     0.00154821
-0.03461126     0.00167386    -0.02856158
0.77135763     0.43048454     0.00739332     0.11866656
0.06787267     0.00186930     0.13649253
0.34424447    -0.10922219    -1.51160799    -0.13272537
-0.54312914    -0.06189631    -0.40435526
0.17775024    -0.68338967     5.59806414    -0.46524215
3.14220095    -0.13985358     2.52924071
0.10195031    -0.46088589    -4.22065408    -0.50517650
-2.74337882    -0.83799060    -2.13026017

--------------------------------------------------------------------------

Sb input

&ATOM
NAME  Sb
RPRB  2.17
PPOT
OPTI  1.0D-9
ZVAL  51
ZEFF  5
LMAX  2
OCCU
1 2
1 3
1 0
MIXI  0.2
CONV  1.0D-14
ITER  200
IPPN  100
&END

&BASIS
GAUS
5
2.4648638319        1.3110027756        0.6076850366
0.2532242096
0.1028326656
1 2 3 4 5
5
2.4648638319        1.3110027756        0.6076850366
0.2532242096
0.1028326656
1 2 3 4 5
5
2.4648638319        1.3110027756        0.6076850366
0.2532242096
0.1028326656
1 2 3 4 5
&END

&POTENTIAL
GOEDECKER
3                                    LMAX
.590000000                                 RC
1     6.680227830   #C  C1
.597683560  3   1.951476722   -.014538121   -.191918210    .
037537267    .495530687   -.786630579 H(s) 11 12 13 22 23 33
.672122045  2    .970312849    .197229982   -.466731323 H(p) 11
12 22
.856557288  1    .300102616 H(d) 11
&END

-------------------------------------------------------------------------------

Sb output

1
5  0  2  5  2  2  2
1.50050365    -0.93613600    -0.12677315    -0.15435553
-0.26627111    -0.01938142    -0.32017878
1.29300062     1.36401128     0.08289019     0.30691973
0.26354506     0.04158988     0.40615025
0.45755778    -0.04181078    -1.85746994    -0.12557015
-0.66496501    -0.05462655    -0.52273226
0.24426580    -0.74611674     5.73522614    -0.49245600
3.12477450    -0.16797157     2.53741909
0.13342565    -0.46718080    -4.03860863    -0.49513308
-2.61030563    -0.82413089    -2.02590232

```