*CUBE keyword not working

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xueshan2020
Posts: 1
Joined: 18 Sep 2020, 11:42
First name(s): Xue
Last name(s): Shan
Affiliation: Shanghai University
Country: China

*CUBE keyword not working

Post by xueshan2020 » 18 Sep 2020, 11:50

Hello,

I am new to Dalton. I want to dump the electron density into cube file and visualize it with Jmol.
However, it keeps crashing and said "forrtl: severe (174): SIGSEGV, segmentation fault occurred"

Here is my file for water.dal:
----------------------------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**WAVE FUNCTIONS
.HF
.INTERFACE
*CUBE
.DENSITY
.ORIGIN
0.0 0.0 0.0
.INCREMENT
100 0.01 0.00 0.00
100 0.00 0.01 0.00
100 0.00 0.00 0.01
*END OF DALTON INPUT
-------------------------------------------------------

and water.mol file:
--------------------------------------------------------
BASIS
cc-pVDZ


Atomtypes=2 Nosymmetry
Charge=8.0 Atoms=1
O 0.00000 0.00000 0.00000
Charge=1.0 Atoms=2
H1 0.55168 0.77340 0.00000
H2 0.55168 -0.77340 0.00000
--------------------------------------------------------

The output file seems stopping during calculation.
Could you give some suggestions ? Thanks a lot.
Attachments
water.out
(32.31 KiB) Downloaded 14 times

User avatar
magnus
Posts: 524
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Aarhus University
Country: Denmark

Re: *CUBE keyword not working

Post by magnus » 18 Sep 2020, 13:02

Unfortunately, it looks like this functionality is broken in the latest version. Thanks for reporting it. I've created an issue: https://gitlab.com/dalton/dalton/-/issues/153

As an alternative, you can use the molden.inp file that Dalton provides. I'm not sure but I believe the molden format can also be read by Jmol.

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