-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Nilofar, Oleg, and Peter,
I cannot say for sure whether w2w will work with HF because I have never tried it, and do not know too much about how an HF calculation works in Wien2k. If, as Peter says On 10/15/2015 09:30 PM, Peter Blaha wrote: > I can confirm that case.vectorhf has the same structure than > case.vertor. it should probably work out. Nilofar, maybe you can give it a try and report back here -- I would be interested to know, and if problems do turn up, I will try to help. > For testing one could simply copy case.vectorhf case.vector and > try it out. For w2w, I believe the ‘-hf’ switch should be enough. > I don't know if there are any other input files requires for w2w or > BerryPI (case.energy ? there is also a hf file), ... Looking at the w2w.def file 5,'$file.inwf', 'old', 'formatted', 0 6,'$file.outputwf$updn', 'unknown','formatted', 0 7,'$file.amn$w90updn', 'unknown','formatted', 0 8,'$file.mmn$w90updn', 'unknown','formatted', 0 9,'${scratch}$file.vector$sc$hf$soupdn', 'unknown','unformatted',9000 10,'$file.nnkp', 'old', 'formatted', 0 12,'$file.eig$updn', 'unknown','formatted', 0 18,'$file.vsp$updn', 'old', 'formatted', 0 20,'$file.struct', 'old', 'formatted', 0 50,'$file.energy$soupdn', 'old', 'formatted', 0 51,'$file.fermi$updn' 'old', 'formatted', 0 only ‘vector’ and ‘vsp’ is needed in the “normal” case. What is there in the ‘hf’ file? > Am 15.10.2015 um 20:08 schrieb Oleg Rubel: >> From BerryPI perspective, you can probably do the onsite hybrid >> functional the same way as the orbital potential (LDA+U). The >> flow of "runsp_lapw -eece" looks similar to "runsp_lapw -orb". “Onsite hybrid”/EECE is quite a different beast than “full hybrid”, and I believe it should pose no problems to w2w/BerryPI. Just run lapw1 with the appropriate switches (‘-orb’?). Elias - -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz <https://itp.tugraz.at/> -----BEGIN PGP SIGNATURE----- Version: GnuPG v1 Comment: Using GnuPG with Thunderbird - http://www.enigmail.net/ iQIcBAEBAgAGBQJWIJSLAAoJEE/4gtQZfOqPYX4P/i1n8L/Je0PWmG8wp+oONgz+ +8jzMctUPX471hy8b9LMplfwstQrt3ggr7zcV4fCAOWs3fnu0YiQ1pTWtivB5pfZ rG6IkynKvo3nFrDMpSDQE4pDUqDvBFG4onwOaVgmlihRmCgQzvZEKzo0xCtwlOPx 0JFD4bkMByMuyH6uetaa4tiGkdNdW+Nf9yZ5WJcqmCdLVk1Ixcp3USGgRiCo53/q LnEcetczXr7j8QYq1uLrmxl6uQ1uBuTD5WQFAi7lmUP/yI00Y22XOCfwSzmMhbh5 +4y5M0R3XlwxbuaAHlrqrGZ157ThQdL5FbEMHfEX7ZEDP9w2KqjhkjwzQyjugTHz ky/Qm0+KLesy+CTxiJF/uC1ht6TFnYFLq97w8hGXs87ehVaZ15Pz+0VRwFRYOcLP bLcaCmp1lJhdyPDAUt4vatez3t267TIkAvl6Rr9kbK5S+PQBp5W9Q5h9+QuH8Ayh ISDgnvrp6U1WVrEnLTDrwENEYIpNjXbEjXWqTWDJ+w42gYySgx09buRJW7IMQPSq TxkoyiyMnSm+lnLoiS4NfeLM4RTF97ngKbU4YHQLNSwZuyY0iWH9FZUzFKoJh30h TPpDbjoFgIWUmfalPdKEx2fusr0Pb/2KbqDfWCBc2qdJ21WxpA3yTCY3pB9M04lV rKYbLIVkdABO4qauBisH =MYc+ -----END PGP SIGNATURE----- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html