Dear Prof. Balah I followed the instructions: 1. run normal scf. It was spin-polarized case and I found different scf.energyup and scf.energydn. 2. initso 3. runsp -so It is done but when I checked the difference of scf.energysoup and scf.energysodn there is no difference. May I know the issue? Kind regards
On Thu, Jan 14, 2016 at 1:01 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > >> 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 > > > From these large values of ETEST and CTEST I can see that you either did > not start with the previous scf-solution, or that you still have the bug in > symmetso included (discussed previously in the mailing list), which > produces a bad density when the symmetry is reduced due to SO. > > I'd try a runsp -so (but without -orb) first. If it does not help, you > have to restart from the beginning using: > > instgen (creation of a new case.inst file, because the number of atoms > has changed) > x lstart > x dstart (-up/-dn) > runsp -so > > > > On 01/14/2016 09:42 AM, Muhammad Sajjad wrote: > >> Yes I did save lapw >> Use initso >> Wien2k 14.2 >> >> >> On Thursday, 14 January 2016, Gavin Abo <gs...@crimson.ua.edu >> <mailto: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 >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > > _______________________________________________ > 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 > -- 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