Yes I did save lapw Use initso Wien2k 14.2
On Thursday, 14 January 2016, Gavin Abo <gs...@crimson.ua.edu> wrote: > Did you do a save_lapw between your steps 1 and 2 [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html > ]? > > Step 2, you prepared all your files manually? There is script initso_lapw > that you can use for that [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html > ]. > > Are you using WIEN2k 14.2 with the clmchange patch [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html > ]? > > You checked the error and scf files according to the FAQ and made sure > that you do not have any QTL-B warnings or ghostbands [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html > , > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html > ]? > > On 1/14/2016 12:43 AM, Muhammad Sajjad wrote: > > What I did is > 1. run simple scf (spin polarized) > 2. prepared inputs for SOC and U. > 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001 > The required files are attached herewith. > In structure I have Te3BiPr > > > On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva < > <javascript:_e(%7B%7D,'cvml','lyuk...@mail.ru');>lyuk...@mail.ru > <javascript:_e(%7B%7D,'cvml','lyuk...@mail.ru');>> wrote: > >> The program came to a wrong way. Why? Nobody can guess without >> information. Start from sending files case.inorb, indm, struct; maybe some >> other files also have to be sent... >> Did you used soc in "SImple scf" that runs well? If not - send case.inso. >> >> Best wishes >> Lyudmila Dobysheva >> ------------------------------------------------------------------ >> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >> 426001 Izhevsk, ul.Kirova 132 >> RUSSIA >> ------------------------------------------------------------------ >> Tel.:7(3412) 432045(office), 722529(Fax) >> E-mail: l...@ftiudm.ru <javascript:_e(%7B%7D,'cvml','l...@ftiudm.ru');>, >> lyuk...@mail.ru <javascript:_e(%7B%7D,'cvml','lyuk...@mail.ru');> >> (office) >> lyuk...@gmail.com >> <javascript:_e(%7B%7D,'cvml','lyuk...@gmail.com');> (home) >> Skype: lyuka17 (home), lyuka18 (office) >> http://ftiudm.ru/content/view/25/103/lang,english/ >> ------------------------------------------------------------------ >> >> 14.01.2016 00:51, Muhammad Sajjad wrote: >> >>> HOw to solve the issue of appearing QTLB erro in soc+U calculation? >>> SImple scf runs well but this appear in soc+U in cycle 2 as: >>> hup: Command not found. >>> LAPW0 END >>> LAPW1 END >>> LAPW1 END >>> LAPWSO END >>> LAPW2 END >>> LAPW2 END >>> LAPWDM END >>> CORE END >>> CORE END >>> MIXER END >>> in cycle 2 ETEST: 7.1529263500000000 CTEST: 7.6432934 >>> hup: Command not found. >>> LAPW0 END >>> ORB END >>> ORB END >>> LAPW1 END >>> LAPW1 END >>> LAPWSO END >>> L2main - QTL-B Error >>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> <javascript:_e(%7B%7D,'cvml','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 >> > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
_______________________________________________ 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