small Ni cluster convergence

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I have a small Ni cluster as shown below and I cannot get even one complete SCF cycle converged. I am wondering what is wrong in input or else what I can add in order for the convergence to work?

charge 0

geometry units angstroms print xyz
Ni -0.04196 -0.13887 -0.06789
Ni -0.01871 -0.01555 2.40253
Ni 0.62215 -1.76237 1.00667
Ni -1.59185 -1.03913 0.90612
Ni -1.88742 1.21719 0.97918
Ni 0.67365 1.71725 1.09000
Ni 2.15725 -0.01555 1.05771
Ni -0.60253 -1.97149 -0.97491
Ni -1.84449 -0.03822 -0.95520
Ni -0.67889 1.90691 -1.09847
Ni 1.71989 1.21719 -1.25025
Ni 1.52236 -1.03913 -1.01856
Ni -0.02947 -0.03822 -2.07693
end

basis
   Ni library Def2-QZVPP
end

Driver
 Loose
end

dft
   MULT 1
iterations 2000
xc xpbe96 cpbe96
direct
smear
end


task dft optimize

Forum Vet
Threads 8
Posts 1384
Please post the last lines of your output file

Clicked A Few Times
Threads 6
Posts 11
sigma= .10D-02 eFermi= -0.25236 T*S= -1.04E-03 nel(1)= 364.00 nel(
d= 0,ls=0.0,diis    40 -19511.3054019887  1.42D+01  7.35D-03  8.14D+02 28231.5

And the calculations stops after this.
Edited On 6:43:13 PM PDT - Tue, Sep 29th 2015 by Holyriver6

Forum Vet
Threads 8
Posts 1384
Are you sure that there is error log? What about the computer system logs?

Gets Around
Threads 36
Posts 165
The system has a strong linearly dependent problem

!! The overlap matrix has 71 vectors deemed linearly dependent with
   eigenvalues:
4.78D-09 1.01D-08 3.11D-08 4.39D-08 4.53D-08 6.21D-08 1.22D-07 1.25D-07
1.41D-07 1.42D-07 1.43D-07 1.43D-07 1.43D-07 1.43D-07 1.43D-07 1.43D-07
1.43D-07 1.43D-07 1.43D-07 1.43D-07 1.43D-07 1.44D-07 1.65D-07 1.94D-07
2.87D-07 3.09D-07 3.25D-07 4.58D-07 5.41D-07 5.52D-07 5.61D-07 5.65D-07
5.69D-07 5.73D-07 5.78D-07 5.87D-07 5.88D-07 5.91D-07 5.94D-07 5.95D-07
7.53D-07 9.25D-07 1.14D-06 1.15D-06 1.16D-06 1.43D-06 1.74D-06 2.25D-06
2.47D-06 2.77D-06 2.92D-06 2.93D-06 3.03D-06 3.68D-06 4.09D-06 4.46D-06
5.03D-06 5.25D-06 5.53D-06 5.70D-06 5.93D-06 6.04D-06 6.53D-06 6.56D-06
6.91D-06 7.30D-06 8.55D-06 8.82D-06 9.09D-06 9.54D-06 9.67D-06

Should we correct this or let it slide?
Edited On 12:45:33 AM PDT - Tue, Oct 13th 2015 by Xiongyan21

Clicked A Few Times
Threads 6
Posts 11
Yes I found this and have started with new geometry. However, I face the same problem everytime. Not sure if there is any problem in my geometry generating software.

Forum Vet
Threads 8
Posts 1384
You might want to change the basis set to spherical (from the default cartesian) to cut down on the number of linear dependencies
basis spherical

   Ni library Def2-QZVPP

end

Gets Around
Threads 36
Posts 165
Dear Dr. Edoapra
 When basis spherical is added to the input, the linear dependency  problem 
has been improved.

WARNING : Found 17 linear dependencies
S eigenvalue threshold:     1.00000E-05
Smallest S eigenvalue : 1.06803E-07
Largest S eigenvalue : 8.13807E-06


!! The overlap matrix has  17 vectors deemed linearly dependent with
eigenvalues:
1.07D-07 1.45D-07 1.80D-07 3.66D-07 3.71D-07 4.23D-07 4.55D-07 4.76D-07
5.06D-07 6.62D-07 1.45D-06 1.78D-06 1.84D-06 6.05D-06 6.17D-06 7.01D-06
8.14D-06

The warning will disappear if a smaller basis set is also utilized, but no tendency will be discovered toward the necessary convergency.
Edited On 8:52:35 PM PDT - Tue, Oct 13th 2015 by Xiongyan21

Forum Vet
Threads 8
Posts 1384
Try the following input
start nininini

charge 0

geometry units angstroms print xyz
Ni        -0.04196       -0.13887       -0.06789
Ni        -0.01871       -0.01555        2.40253
Ni         0.62215       -1.76237        1.00667
Ni        -1.59185       -1.03913        0.90612
Ni        -1.88742        1.21719        0.97918
Ni         0.67365        1.71725        1.09000
Ni         2.15725       -0.01555        1.05771
Ni        -0.60253       -1.97149       -0.97491
Ni        -1.84449       -0.03822       -0.95520
Ni        -0.67889        1.90691       -1.09847
Ni         1.71989        1.21719       -1.25025
Ni         1.52236       -1.03913       -1.01856
Ni        -0.02947       -0.03822       -2.07693
end

basis spherical
    Ni library Def2-QZVPP
end

Driver
  Loose
end

dft
    MULT 1
    iterations 2000
    xc xpbe96 cpbe96
    direct
    convergence lshift 0.18
    tolerances tight
end

set quickguess t

task dft optimize

Gets Around
Threads 36
Posts 165
Dear Dr. Edoapra
  Now the warning is the same  

WARNING : Found 17 linear dependencies
S eigenvalue threshold:     1.00000E-05
Smallest S eigenvalue : 1.06803E-07
Largest S eigenvalue : 8.13807E-06


!! The overlap matrix has  17 vectors deemed linearly dependent with
eigenvalues:
1.07D-07 1.45D-07 1.80D-07 3.66D-07 3.71D-07 4.23D-07 4.55D-07 4.76D-07
5.06D-07 6.62D-07 1.45D-06 1.78D-06 1.84D-06 6.05D-06 6.17D-06 7.01D-06
8.14D-06

Superposition of Atomic Density Guess
     -------------------------------------

Sum of atomic energies:      -19588.83253362
Time after variat. SCF: 18.0
Time prior to 1st pass: 18.1
Edited On 8:05:00 PM PDT - Wed, Oct 14th 2015 by Xiongyan21


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