From owner-chemistry@ccl.net Sat Nov 14 15:02:00 2020 From: "Cesar Alejandro Urbina Blanco cesaralejandro.urbinablanco_+_ugent.be" To: CCL Subject: CCL: Chargemol error Message-Id: <-54219-201113102321-3629-bDab4FX60geQdmXLqsmUfg|*|server.ccl.net> X-Original-From: "Cesar Alejandro Urbina Blanco" Date: Fri, 13 Nov 2020 10:23:19 -0500 Sent to CCL by: "Cesar Alejandro Urbina Blanco" [cesaralejandro.urbinablanco#ugent.be] Hi there, I recently tried to use chargemol to compute charges of my molecules but while trying to run the tutorial molecules the program gave me the following error c2_008_008_008_500_100.txt Could not find a suitable reference density. Program will terminate. Can somebody please help? Cheers Csar From owner-chemistry@ccl.net Sat Nov 14 17:24:00 2020 From: "Thomas Manz thomasamanz ~ gmail.com" To: CCL Subject: CCL: Chargemol error Message-Id: <-54220-201114170148-8786-yLIkHs6xgaotHNW9keT4ng[*]server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary="00000000000037715305b4184a89" Date: Sat, 14 Nov 2020 15:01:30 -0700 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz-,-gmail.com] --00000000000037715305b4184a89 Content-Type: text/plain; charset="UTF-8" Hi Csar, Recently, one of my graduate students, Carolina Escobosa, and I made some YouTube tutorials on how to run the Chargemol program. I think these will answer your question about the job setup. So far there are five videos: (1) Overview for running Chargemol program on Linux OS to compute atomic charges, ASM, and bond orders, https://www.youtube.com/watch?v=Fs-L0zNONyM (2) Overview for running Chargemol program on Windows OS to compute atomic charges, ASM, and bond orders, https://www.youtube.com/watch?v=AqcwXPu93zQ (3) Net Atomic Charges from the DDEC6 Method, https://www.youtube.com/watch?v=ao9N9WVjLx0 (4) Atomic Spin Moments from the DDEC Method, https://www.youtube.com/watch?v=ZIcvY-Q6V0w (5) Manz Bond Order Method, https://www.youtube.com/watch?v=XJRRcdFs_HU If you have trouble understanding any of the audio, then please turn on the subtitles/closed captions which give a text to follow along. Please note that when running VASP jobs, you have to include the following files in the job folder: AECCAR0, AECCAR2, CHGCAR, POTCAR, job_control.txt (The tutorial says the AECCAR0 is no longer needed for VASP jobs, but that will be during the next Chargemol version. You still need the AECCAR0 for the current Chargemol version.) We are planning some more tutorial videos in the near future which will explain ways to generate wfx files and other topics. Sincerely, Tom On Sat, Nov 14, 2020 at 2:36 PM Cesar Alejandro Urbina Blanco cesaralejandro.urbinablanco_+_ugent.be wrote: > > Sent to CCL by: "Cesar Alejandro Urbina Blanco" > [cesaralejandro.urbinablanco#ugent.be] > Hi there, > > I recently tried to use chargemol to compute charges of my molecules but > while trying to run the tutorial molecules the program gave me the > following error > > c2_008_008_008_500_100.txt > > > Could not find a suitable reference density. Program will terminate. > > Can somebody please help? > Cheers > Csar> > > --00000000000037715305b4184a89 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi Csar,

Recently, one of my graduate s= tudents, Carolina Escobosa, and I made some YouTube tutorials on how to run= the Chargemol program.=C2=A0
I think these will answer your ques= tion about the job setup.

So far there are five vi= deos:

(1)=C2=A0Overview for running Chargemol prog= ram on Linux OS to compute atomic charges, ASM, and bond orders,=C2=A0https://www.youtube.co= m/watch?v=3DFs-L0zNONyM

(2)=C2=A0Overview for running Chargemol = program on Windows OS to compute atomic charges, ASM, and bond orders, https://www.youtube.c= om/watch?v=3DAqcwXPu93zQ

(3)=C2=A0Net Atomic = Charges from the DDEC6 Method,=C2=A0https://www.youtube.com/watch?v=3Dao9N9WVjLx0
<= div>
(4)=C2=A0Atomic Spin Moments from the DDEC Method,=C2=A0= https://www.youtu= be.com/watch?v=3DZIcvY-Q6V0w

(5)=C2=A0Manz Bon= d Order Method,=C2=A0https://www.youtube.com/watch?v=3DXJRRcdFs_HU

If you have tr= ouble understanding any of the audio, then please turn on the subtitles/clo= sed captions which give a text to follow along.=C2=A0

<= div>Please note that when running VASP jobs, you have to include the follow= ing files in the job folder:
AECCAR0, AECCAR2, CHGCAR, POTCAR, jo= b_control.txt
(The tutorial says the AECCAR0 is no longer needed = for VASP jobs, but that will be during the next Chargemol version. You stil= l need the AECCAR0 for the current Chargemol=C2=A0version.)

<= /div>
We are planning some more tutorial videos in the near future whic= h will explain ways to generate wfx files and other topics.

<= /div>
Sincerely,

Tom


On Sa= t, Nov 14, 2020 at 2:36 PM Cesar Alejandro Urbina Blanco cesaralejandro.urb= inablanco_+_ugent.be <owner-chemistry\a/ccl.net> wrote:

Sent to CCL by: "Cesar Alejandro Urbina Blanco" [cesaralejandro.u= rbinablanco#ugent.be]
Hi there,

I recently tried to use chargemol to compute charges of my molecules but while trying to run the tutorial molecules the program gave me the
following error

=C2=A0c2_008_008_008_500_100.txt=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0Could not find a suitable reference density. Program will terminate.<= br>
Can somebody please help?
Cheers
Csar



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