Cholesky decomposition failed. Matrix ill conditioned ?

Mohan D sanjay

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Jun 8, 2023, 5:34:37 AM6/8/23

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greetings everyone, I'm struck with this error ( Cholesky decomposition failed. Matrix ill conditioned ? ), can you guys help me out...! i have attached my input and output file,

thanks in advance

ubmaceohmd.out

ubmaceohmd.inp

Matt Watkins

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Jun 8, 2023, 7:58:16 AM6/8/23

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Hi,

you should see the message

*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver

To use the wavelet poisson solver you must centre the 'molecule' in the cell and make sure that there is ~5A vacuum space everywhere so that the electron density decays away. Otherwise you will get spurious results.

Matt

SANJAY KUMAR

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Jun 8, 2023, 9:59:32 AM6/8/23

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Thankyou for the quick response sir, I'll let you know once it's done

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