Multiwfn forum

alexandrao2

Member

Registered: 2018-04-15

Posts: 4

maos installation

Hi dear Multiwfc users,

Can please somebody help me with its installation on mac OS?

Like it was suggested in manual, I downloaded the latest available openmotif (http://www.ist-inc.com/motif/download/m … sx10.5.dmg), but unfortunately, on mac OS Sierra 10.12.6 the installation crashes.
What can I use instead of it or how can I deal with this issue?

Thanks in advance,
Alex.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: maos installation

Dear alexandrao2,

As Multiwfn developer, I apologize I cannot provide you useful help since I am not a user of MacOS system, hope that other users in this forum can help you.

Best wishes,

Tian

alexandrao2

Member

Registered: 2018-04-15

Posts: 4

Re: maos installation

Dear Tian,

Thank you for the respond.
I am still struggling with the installation...:-(

I would like to study weak "noncovalent" interactions with interstitial defects in solid periodic systems. Prior to study the lagrangian values of bond critical points I need to find minimum energy systems with such defects (in big non-symmetrical supercells there are plenty of options..). It is very reasonable to put positive/negative interstitial in the "empty" crystal space near the accumulated/depleted charge density and only than optimize the nuclear geometry (to start right from the nearest structure to the global minimum energy one and avoid plenty of unnecessary "blind" optimizations). Could you please suggest best approach to do it with Multiwfc tools?

Thanks in advance.

Last edited by alexandrao2 (2018-04-19 06:13:02)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: maos installation

Dear Alex,

I have little experience on solid periodic systems, my opinion may be naive or completely wrong. Probably you can calculate atomic charge for all atoms in primitive cell (unfortunately, Multiwfn currently doesn't support calculating atomic charge for periodic system, you can temporarily use such as DDEC program https://sourceforge.net/projects/ddec/ to derive DDEC charges), then write a small tool to calculate electrostatic potential based on atomic charge of every nuclei (contribution from the atomic charge at corresponding site should be ignored, and meantime notice that contribution from atomic charges in at least several neighbouring image cells should be taken into account), then check which nuclear position has the most positive and negative electrostatic potential, they may be the appropriate site to put negative and positive interstitials, respectively.

I am sorry there is no existing function in Multiwfn to directly help you to find proper position of interstitials.

Tian

alexandrao2

Member

Registered: 2018-04-15

Posts: 4

Re: maos installation

Thank you, Tian. I will think of it.

Meanwhile I tried the recipe from here: https://wiki.ch.ic.ac.uk/wiki/index.php … d:multiwfn
I was stuck at (13), because the Multiwfc package from http://sobereva.com/multiwfn/ does not contain libiomp5.dylib. And the full link for codeplex link is broken.
Could you please provide packages that were referred to in (13) and (17)?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: maos installation

The current Multiwfn website is http://sobereva.com/multiwfn, the old codeplex site has been permanently closed. (Please note that the name is Multiwfn rather than Multiwfc)

Please notice "Note added 13/02/2017" at the end of the wiki page you mentioned, as it said, steps 14~17 are no longer needed for current version.

alexandrao2

Member

Registered: 2018-04-15

Posts: 4

Re: maos installation

Dear Tian, thank you for your patience, I did not read up to that lines

It finally worked, unfortunately, still not correctly: I followed the 2-aminopyridoxine.. example, it was ok, but no GUI popped up (_XmGetDefaultDisplay cannot be used prior to VendorS.Initialize, returns NULL. Error: Couldn't find per display information).
I would greatly appreciate if mac users could suggest the way to fix it.