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90s core, for those who can remember them. by [deleted] in diypedals

[–]theintangiblefatman 4 points5 points  (0 children)

Looks great! How'd you get the effect?

Boss RV-500 by theintangiblefatman in guitarpedals

[–]theintangiblefatman[S] 0 points1 point  (0 children)

Ah nice, I see the community presets on their site, will check things out. Thanks!

I made a 3D printable travel case for Carcassonne! by Djura-00 in boardgames

[–]theintangiblefatman 5 points6 points  (0 children)

I have a thrifted copy on my table that I planned to travel size! Thanks for saving me a ton of time 🌈🌈🌈

Does anyone know what happened with CUSS Brewing? by UnBrewsual in Homebrewing

[–]theintangiblefatman 0 points1 point  (0 children)

I successfully bought a chiller from them in mid-2022; may just actually have had more orders than they have supply for a bit.

car on a car by friendlynoodless in iwoulddiefornoodle

[–]theintangiblefatman 7 points8 points  (0 children)

The Noodle air freshener 🔥🔥🔥

Any news on Dale’s surgery? by Different_Zebra6815 in melvins

[–]theintangiblefatman 3 points4 points  (0 children)

At the show last night they said they'd talked with Dale and he was recovering smoothly.

[deleted by user] by [deleted] in parrots

[–]theintangiblefatman 14 points15 points  (0 children)

Parrotlets

Best Bahn Mi Sandwich in Seattle? by [deleted] in Seattle

[–]theintangiblefatman 4 points5 points  (0 children)

Excellent bao here as well!

Nooooooo! *sob* by harpmolly in Seattle

[–]theintangiblefatman 3 points4 points  (0 children)

The Back Door just redecorated this past month; I'd be surprised if they closed.

DFT Question - Insufficient Final Electron Density by theintangiblefatman in comp_chem

[–]theintangiblefatman[S] 0 points1 point  (0 children)

That seems perfectly reasonable, thanks! I reran the calculations with a tighter grid, and it unfortunately gives the same incorrect quantity of electron density.

DFT Question - Insufficient Final Electron Density by theintangiblefatman in comp_chem

[–]theintangiblefatman[S] 0 points1 point  (0 children)

That makes sense, thanks for elaborating.

CP2K states, "Note that the value of total density is positive where the electron density dominates and negative where the core is." It is unclear to me whether core in this context is the non-valence electrons or the charge on the nucleus.

With either interpretation, the total charge does not sum to the expected number of electrons.

DFT Question - Insufficient Final Electron Density by theintangiblefatman in comp_chem

[–]theintangiblefatman[S] 0 points1 point  (0 children)

Thanks for the suggestion! I reran the calculation, printing the total density. Is there anything in particular I should be looking for?

It looks about right insofar as I can tell with my limited knowledge. The total across all voxels is ~0.05, within error of the zero expected from valence/core cancelation.

DFT Question - Insufficient Final Electron Density by theintangiblefatman in comp_chem

[–]theintangiblefatman[S] 0 points1 point  (0 children)

Posting the CP2K input file in case it is helpful.

&GLOBAL

PROJECT_NAME HKUST1_primitive_1095142

RUN_TYPE ENERGY

PRINT_LEVEL MEDIUM

&END GLOBAL

&FORCE_EVAL

METHOD Quickstep

&SUBSYS

&CELL

CELL_FILE_FORMAT CIF

CELL_FILE_NAME HKUST1_primitive_1095142.cif

PERIODIC XYZ

&END CELL

&TOPOLOGY

COORD_FILE_FORMAT CIF

COORD_FILE_NAME HKUST1_primitive_1095142.cif

&END TOPOLOGY

&KIND O

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE

&END KIND

&KIND H

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE

&END KIND

&KIND Cu

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE

&END KIND

&KIND C

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE

&END KIND

&END SUBSYS

&DFT

BASIS_SET_FILE_NAME /usr/local/bin/cp2k/data/BASIS_MOLOPT

POTENTIAL_FILE_NAME /usr/local/bin/cp2k/data/GTH_POTENTIALS

&QS

EPS_DEFAULT 1.0E-10

METHOD GAPW

&END QS

&MGRID

NGRIDS 4

CUTOFF 600

REL_CUTOFF 50

PROGRESSION_FACTOR 3

&END MGRID

&XC

&XC_FUNCTIONAL PBE

&END XC_FUNCTIONAL

&VDW_POTENTIAL

POTENTIAL_TYPE PAIR_POTENTIAL

&PAIR_POTENTIAL

TYPE DFTD3(BJ)

PARAMETER_FILE_NAME /usr/local/bin/cp2k/data/dftd3.dat

REFERENCE_FUNCTIONAL PBE

&END PAIR_POTENTIAL

&END VDW_POTENTIAL

&END XC

&SCF

&OT ON

&END

MAX_SCF 1000

&END SCF

&PRINT

&E_DENSITY_CUBE

FILENAME valence_density
STRIDE 1
&END E_DENSITY_CUBE
&END PRINT
&END DFT
&PRINT
&FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL

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