Basis set generation help
Das
scpem... at lbl.gov
Wed Jul 11 05:40:34 UTC 2012
Hi all,
I am trying to generate optimized basis sets for Lanthanide and Actinide
elements using the gaussian basis generation program *optbas*. I tried to
optimize a basis set for Nd using the *basis-Nd-q14-g6* file that is
provided in the *${CP2K_HOME}/trunk/basis_sets/inpout/PADE/* directory as a
starting point. However, the program crashes with the error
*"diag: Overlap matrix has linear dependency"*
*
*
How do I avoid this error?
I am pasting the input and output below
*========input===================================*
*
&ATOM
NAME Nd
PPOT
ZVAL 60
ZEFF 14
LMAX 3
OCCU
2 2 2
1 6
1 0
1 4
MIXI 0.2
CONV 1.0D-12
ITER 200
IPPN 100
XCFN PADE
OPTI 1.0D-8
&END
&BASIS
GAUS
6
2.365739530243 2.352254571258 0.766552037600
0.333931373408 0.115924677467 0.031752598879
1 2 3 4 5 6
6
2.365739530243 2.352254571258 0.766552037600
0.333931373408 0.115924677467 0.031752598879
1 2 3 4 5 6
6
2.365739530243 2.352254571258 0.766552037600
0.333931373408 0.115924677467 0.031752598879
1 2 3 4 5 6
6
2.365739530243 2.352254571258 0.766552037600
0.333931373408 0.115924677467 0.031752598879
1 2 3 4 5 6
6
2.365739530243 2.352254571258 0.766552037600
0.333931373408 0.115924677467 0.031752598879
1 2 3 4 5 6
&END
&POTENTIAL
GOEDECKER
4 LMAX
.529166698 RC
2 17.815030430 -.594797667 #C C1 C2
.502999856 2 1.529109884 .834136795 -2.153731944 H(s) 11 12
22
.467012905 2 .721553461 .696195481 -1.647499204 H(p) 11 12
22
.325289583 1 -.543240170 H(d) 11
.294742814 1 -18.520227599 H(f) 11
&END
*
*===============================================*
*
*
*===============output===========================*
*
PROGRAM ATOM
------------
reading input file...
LMAX = 3
OCCU( 1 , 0 ) = 2.00000000000000
OCCU( 2 , 0 ) = 2.00000000000000
OCCU( 1 , 1 ) = 6.00000000000000
OCCU( 1 , 2 ) = 0.000000000000000E+000
OCCU( 1 , 3 ) = 4.00000000000000
NALPHA( 0 ) = 6
GAUS( 1 , 0 ) = 2.36573953024300
GAUS( 2 , 0 ) = 2.35225457125800
GAUS( 3 , 0 ) = 0.766552037600000
GAUS( 4 , 0 ) = 0.333931373408000
GAUS( 5 , 0 ) = 0.115924677467000
GAUS( 6 , 0 ) = 3.175259887900000E-002
ALPP( 1 , 0 ) = 1
ALPP( 2 , 0 ) = 2
ALPP( 3 , 0 ) = 3
ALPP( 4 , 0 ) = 4
ALPP( 5 , 0 ) = 5
ALPP( 6 , 0 ) = 6
NALPHA( 1 ) = 6
GAUS( 1 , 1 ) = 2.36573953024300
GAUS( 2 , 1 ) = 2.35225457125800
GAUS( 3 , 1 ) = 0.766552037600000
GAUS( 4 , 1 ) = 0.333931373408000
GAUS( 5 , 1 ) = 0.115924677467000
GAUS( 6 , 1 ) = 3.175259887900000E-002
ALPP( 1 , 1 ) = 1
ALPP( 2 , 1 ) = 2
ALPP( 3 , 1 ) = 3
ALPP( 4 , 1 ) = 4
ALPP( 5 , 1 ) = 5
ALPP( 6 , 1 ) = 6
NALPHA( 2 ) = 6
GAUS( 1 , 2 ) = 2.36573953024300
GAUS( 2 , 2 ) = 2.35225457125800
GAUS( 3 , 2 ) = 0.766552037600000
GAUS( 4 , 2 ) = 0.333931373408000
GAUS( 5 , 2 ) = 0.115924677467000
GAUS( 6 , 2 ) = 3.175259887900000E-002
ALPP( 1 , 2 ) = 1
ALPP( 2 , 2 ) = 2
ALPP( 3 , 2 ) = 3
ALPP( 4 , 2 ) = 4
ALPP( 5 , 2 ) = 5
ALPP( 6 , 2 ) = 6
NALPHA( 3 ) = 6
GAUS( 1 , 3 ) = 2.36573953024300
GAUS( 2 , 3 ) = 2.35225457125800
GAUS( 3 , 3 ) = 0.766552037600000
GAUS( 4 , 3 ) = 0.333931373408000
GAUS( 5 , 3 ) = 0.115924677467000
GAUS( 6 , 3 ) = 3.175259887900000E-002
ALPP( 1 , 3 ) = 1
ALPP( 2 , 3 ) = 2
ALPP( 3 , 3 ) = 3
ALPP( 4 , 3 ) = 4
ALPP( 5 , 3 ) = 5
ALPP( 6 , 3 ) = 6
Unknown keyword :6
Unknown keyword :2.36
Unknown keyword :2.35
Unknown keyword :0.76
Unknown keyword :0.33
Unknown keyword :0.11
Unknown keyword :0.03
Unknown keyword :1
Unknown keyword :2
Unknown keyword :3
Unknown keyword :4
Unknown keyword :5
Unknown keyword :6
Unknown keyword :
Zval = 60.0000000000000
finished reading input file.
Basis Optimization for atom ND
Pseudopotential calculation with 14.00 valence electrons.
Goedecker pseudopotential
Effective core charge is 14.0 .
The exchange correlation functional is LDA .
100 points
r(1) = 0.000000007128
r(n) = 27.592628200894
1 14.00000000000004 -3.553E-14 -45.65611536880110
2 14.00000000004239 -4.239E-11 -49.85166017152175
3 13.99999999999986 1.439E-13 -52.55235239913090
4 14.00000000004143 -4.143E-11 -52.33646383858017
5 14.00000000001213 -1.213E-11 -52.68168868070856
6 14.00000000001491 -1.491E-11 -52.67944455717392
7 14.00000000001312 -1.312E-11 -52.68180921276654
8 14.00000000001172 -1.172E-11 -52.68233730628295
9 14.00000000001173 -1.173E-11 -52.68233759472056
10 14.00000000001277 -1.277E-11 -52.68233759651003
11 14.00000000001319 -1.319E-11 -52.68233759651931
12 14.00000000001227 -1.227E-11 -52.68233759651482
13 14.00000000001192 -1.192E-11 -52.68233759653047
14 14.00000000001172 -1.172E-11 -52.68233759651416
15 14.00000000001300 -1.300E-11 -52.68233759652121
16 14.00000000001242 -1.242E-11 -52.68233759650462
17 14.00000000001131 -1.131E-11 -52.68233759652614
18 14.00000000001181 -1.181E-11 -52.68233759652527
scf-loop: 18 steps E= -52.6823375965253
initializing Hessian as diagonal matrix...
1 New direction:
800111111
100 points
r(1) = 0.000000007128
r(n) = 27.592628200894
1 13.95227039006375 4.773E-02 -52.58518483142689
ndep = 1
Overlap matrix S
1.000000 0.999994 0.797329 0.534326 0.274189 0.109328
0.999994 1.000000 0.799048 0.536027 0.275242 0.109778
0.797329 0.799048 1.000000 0.881699 0.555306 0.244363
0.534326 0.536027 0.881699 1.000000 0.818107 0.422632
0.274189 0.275242 0.555306 0.818107 1.000000 0.744800
0.109328 0.109778 0.244363 0.422632 0.744800 1.000000
Eigenvalues and eigenvectors of the overlap matrix S
0.000001 0.705019 0.101786 0.193138 0.326513 -0.413550
0.421486
0.015285 -0.709131 0.089705 0.188077 0.324076 -0.412999
0.422042
0.118939 0.007650 -0.582711 -0.563991 -0.301587 -0.141783
0.480880
0.511976 -0.004433 0.689136 -0.083849 -0.525255 0.176392
0.459386
1.551712 0.001519 -0.390025 0.659794 -0.117125 0.506588
0.377094
3.802087 -0.000358 0.122530 -0.408508 0.638591 0.592081
0.244436
alpha:
2.3656493935 2.3523546985 0.7665441701
0.3339315383
0.1159253367 0.0317525342
2.3656493935 2.3523546985 0.7665441701
0.3339315383
0.1159253367 0.0317525342
2.3656493935 2.3523546985 0.7665441701
0.3339315383
0.1159253367 0.0317525342
2.3656493935 2.3523546985 0.7665441701
0.3339315383
0.1159253367 0.0317525342
galpha:
0.0018321464 0.0018715621 0.0175072478
-0.0208608560
-0.0272090252 -0.0215773321
-0.0018546657 -0.0019278218 -0.0132979508
-0.0058427766
0.0007191953 -0.0000378422
0.0000000000 0.0000000000 0.0000000000
0.0000000000
0.0000000000 0.0000000000
0.0000386246 0.0000381637 -0.0041959078
0.0267021539
0.0264407750 0.0216793080
diag: Overlap matrix has linear dependency
*
*===============================================*
*
*
It seems that the program makes two of the exponents very similar causing
off-diagonal elements in the overlap matrix to be very close to 1.
I see this behaviour for pretty much all of the Lanthanide elements I have
looked at. In all cases, I've used the example basis files provided
in ${CP2K_HOME}/trunk/basis_sets/inpout/PADE/ as inputs to optbas after
merely adding the *OPTI 1.0D-8* flag so that optbas perfoms an optimization.
Are there any options one can pass to optbas to prevent this linear
dependency during the optimization?
Any help is much appreciated.
Many Thanks,
-Das
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