Basis set generation help
Das
scpem... at lbl.gov
Wed Jul 11 05:50:41 UTC 2012
P.S: Changing the starting guess for the exponents does not fix the problem
as the program sooner or later gives the same linear dependency error. I
have tried several different starting guesses where the exponents are
substantially different. This problem does not occur for lighter elements.
On Tuesday, July 10, 2012 10:40:34 PM UTC-7, Das wrote:
>
> 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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