[CP2K-user] Help with printing MO eigenvalues

[Yanbing Zhou]

Dear Febian,

Thank you for the information!
I tried as instructed, but was getting the following error 
message:" Cholesky decompose failed: matrix is not positive definite or 
ill-conditioned". 
Any idea how to get rid of this?


Best,
-Yanbing

On Wednesday, May 20, 2020 at 2:28:50 AM UTC-4, Fabian Ducry wrote:
>
> Dear Yanbing,
>
> Before the first scf is converged the MOs are all 0. 
> To fix your problem delete the line
>       WAVEFUNCTIONS REAL           ! Use real/complex wavefunctions if 
> possible.
> then scf can converge and you get the MOs.
>
> Best,
> Fabian
>
> On Tuesday, 19 May 2020 21:20:18 UTC+2, Yanbing Zhou wrote:
>>
>> Hi all,
>>
>> I was trying to print the MO eigenvalues from an LDA calculation of 
>> diamond. 
>> Here is the relevant part of the my input file (full input file could be 
>> found in the attachment)
>>
>> &PRINT
>> &MO
>>      ADD_LAST SYMBOLIC
>>      EIGENVALUES .TRUE.
>>      OCCUPATION_NUMBERS .TRUE.
>> &END MO
>> &END PRINT
>>
>>
>> A list of output files was generated corresponding to each iteration, but 
>> the MO eigenvalues written in those output files are all 0, as shown below:
>>
>> [image: Screen Shot 2020-05-19 at 3.13.04 PM.png]
>>
>>
>> Any idea how to fix this problem?
>>
>> Thank you!
>>
>>
>>
>> Best,
>>
>> -Yanbing
>>
>>
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