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OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Error Basis Generation with Hf #87

Closed negf closed 2 years ago

negf commented 3 years ago

I tried to generate ion file for Hf using the pot file and input supplied with Conquest. I get the following error from MakeIonFiles

Solving for PAOs Rc and rr(nmax) are: 8.28664387002489 8.28664387002489 Error in process 1 ERROR in perturbative polarisation routines - prefactor not found Error in process 1 ERROR in perturbative polarisation routines - prefactor not found

I am on "Git Branch: develop; tag, hash: v1.0.5-pre-56-ge241672e".

davidbowler commented 3 years ago

This is not so much a bug as a technical issue with the generation of polarisation orbitals. Please add the line:

Atom.Perturbative_Polarised F

into the %block Hf atom block. This will generate basis functions without error, but please test them carefully.

negf commented 3 years ago

Ok thanks. This is what I did. I was just puzzled as it was working with previous versions.

マリウス　ビュクル, Ph.D.

b˜I技gt合研究所 ™C能材料コンピュテショナルデザイン研究センタ　 “305-8568 茨城hつくば市梅ˆ@ 1-1-1 つくば中央第2

TEL: 029-862-6947 FAX: 029-861-3171 E-mail: @.***

Marius Buerkle, Ph.D.

Research Center for Computational Design of Advanced Functional Materials, AIST

Central2, 1-1-1, Umezono, Tsukuba, 305-8568, Japan

TEL: 029-862-6947 FAX: 029-861-3171 E-mail: @.***

From: David Bowler @.> Sent: Wednesday, April 14, 2021 16:59 To: OrderN/CONQUEST-release @.> Cc: BuerkleMarius @.>; Author @.> Subject: Re: [OrderN/CONQUEST-release] Error Basis Generation with (#87)

This is not so much a bug as a technical issue with the generation of polarisation orbitals. Please add the line:

Atom.Perturbative_Polarised F

into the %block Hf atom block. This will generate basis functions without error, but please test them carefully.

― You are receiving this because you authored the thread. Reply to this email directly, view it on GitHubhttps://jpn01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FOrderN%2FCONQUEST-release%2Fissues%2F87%23issuecomment-819315295&data=04%7C01%7Cmarius.buerkle%40aist.go.jp%7C60e34383e4234bcbbfaa08d8ff1b2ef6%7C18a7fec8652f409b8369272d9ce80620%7C0%7C0%7C637539839519481835%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=oAGqN76KRqAzaTzFT2pzSms4K9ybgoKmW1gHDX59NV0%3D&reserved=0, or unsubscribehttps://jpn01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FADINPWVF7KAIE7WB4PVENULTIVDMXANCNFSM424JGIQQ&data=04%7C01%7Cmarius.buerkle%40aist.go.jp%7C60e34383e4234bcbbfaa08d8ff1b2ef6%7C18a7fec8652f409b8369272d9ce80620%7C0%7C0%7C637539839519491831%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=Brr78dFgFjTHWi1nrKV5x%2F3jGPT4UVP8W5ulp6FEQxg%3D&reserved=0.

davidbowler commented 3 years ago

That's interesting! Can you give a version number that you know worked? And (if possible) can you test the two basis sets, to see what change there might be?

negf commented 3 years ago

For "Atom.Perturbative_Polarised t", it works for the current master (commit 087c2a6cb50eca80127a5a194cd710f0777472d0 (HEAD, tag: v1.0.6-pre, origin/master, origin/HEAD, master)) but fails for the current develop branch (commit e241672e91f3549e16fa835090459e4884627fbe).

For "Atom.Perturbative_Polarised f" the master and develop version give identical results.

マリウス　ビュクル, Ph.D.

b˜I技gt合研究所 ™C能材料コンピュテショナルデザイン研究センタ　 “305-8568 茨城hつくば市梅ˆ@ 1-1-1 つくば中央第2

TEL: 029-862-6947 FAX: 029-861-3171 E-mail: @.***

Marius Buerkle, Ph.D.

Research Center for Computational Design of Advanced Functional Materials, AIST

Central2, 1-1-1, Umezono, Tsukuba, 305-8568, Japan

TEL: 029-862-6947 FAX: 029-861-3171 E-mail: @.***

From: David Bowler @.> Sent: Thursday, April 15, 2021 16:35 To: OrderN/CONQUEST-release @.> Cc: BuerkleMarius @.>; Author @.> Subject: Re: [OrderN/CONQUEST-release] Error Basis Generation with (#87)

That's interesting! Can you give a version number that you know worked? And (if possible) can you test the two basis sets, to see what change there might be?

― You are receiving this because you authored the thread. Reply to this email directly, view it on GitHubhttps://jpn01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FOrderN%2FCONQUEST-release%2Fissues%2F87%23issuecomment-820193302&data=04%7C01%7Cmarius.buerkle%40aist.go.jp%7C5079d98e0e9148fe294f08d8ffe101a3%7C18a7fec8652f409b8369272d9ce80620%7C0%7C0%7C637540689145065941%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=fWW7dm1JyOcQqLI8lpUcnPZaAWhozmrZUQSUKBbMCK4%3D&reserved=0, or unsubscribehttps://jpn01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FADINPWR26ARMHYGJMXOMV2LTI2JK7ANCNFSM424JGIQQ&data=04%7C01%7Cmarius.buerkle%40aist.go.jp%7C5079d98e0e9148fe294f08d8ffe101a3%7C18a7fec8652f409b8369272d9ce80620%7C0%7C0%7C637540689145075937%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=I7fEg%2B5Xz3iprdl2rvvcWIPU%2BGFKn8DKRuCxDe2rKzo%3D&reserved=0.

davidbowler commented 2 years ago

This problem is also found for other transition metals (Ti, Zr among others) and Pd (see issue #93).

It turns out that the master version (and earlier develop versions) are actually buggy, and shouldn't work. A bug fix is coming soon.

davidbowler commented 2 years ago

Fixed with #97