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Re: electrostatic calculation stops

Alex Granovsky
gran@classic.chem.msu.su


Hello,

calculations do not stop, you just need to wait a bit
(ca. 5-15 minutes for your input and CPU). ESP calculations are not
as cheap as electronic density calculations.You can inspect punch
file on the fly and you'll see that ESP data are constantly added
to it.

Hope this helps.

Best regards,
Alex Granovsky








On Sun Feb 26 '17 9:09pm, Masoud Nahali wrote
---------------------------------------------
>Hi

>when I add the following lines to my input file the calculation stops after a while and cannot continue but still uses CPUs.

> $CUBE mesh=fine $END
> $ELDENS IEDEN=1 spind=.t. $END
> $ELPOT IEPOT=1 $END  

>          
>
>
>          stops at the following line :
>          ---------------------
>          ELECTROSTATIC MOMENTS
>          ---------------------

> POINT   1           X           Y           Z (BOHR)    CHARGE
>                -0.368365   -2.841257   -0.191486        0.00 (A.U.)
>         DX          DY          DZ         /D/  (DEBYE)

>attached you can find the input and output files.
>I  appreciate any help to solve the issue in advance.

>Sincerely Yours
>Masoud

>


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