Re: [Wien] Problem faced during elastic calculation
Thank you so much sir ! On Fri, Jan 8, 2021 at 10:22 PM Peter Blaha wrote: > Most likely the tetragonal distortion splits some atoms. > Therefore tetra.inst does not fit tetra.struct > > Remove tetra.inst (rm tetra.inst) > > and initialize again. > > Am 08.01.2021 um 06:52 schrieb upasana chauhan: > > Dear users, > > Greetings ! > > I was doing elastic calculations for cubic structure. I found this error > > while doing initialization for tetra. > > > > > --- > > ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 > > nstop,iter,tets,test 362 1 9.99974752427E-007 > > You have to change your atomic configuration in tetra.inst > > ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF > > ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ > > 53.0 8 > > You have to change your atomic configuration in tetra.inst or Z in > > tetra.struct > > > -- > > > > Kindly tell the solution. > > Thanks! > > > > ___ > > 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 > > > > -- > -- > 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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > ___ 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
Re: [Wien] Problem faced during elastic calculation
08.01.2021 09:52, upasana chauhan wrote: I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in tetra.inst ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ 53.0 8 You have to change your atomic configuration in tetra.inst or Z in tetra.struct -- It is difficult to say without details, but it looks like you could not make even simple scf cycle. Have you conducted the simple one? Now it can be only seen that your tetra.inst contradicts your tetra.struct. So try and describe your calculation with more details, send the mentioned files (tetra.inst and tetra.struct), the initial ones from which you had started the elastic calculation, maybe jobs tetra.job. There also can be eos.job, was it good? Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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
Re: [Wien] Problem faced during elastic calculation
Most likely the tetragonal distortion splits some atoms. Therefore tetra.inst does not fit tetra.struct Remove tetra.inst (rm tetra.inst) and initialize again. Am 08.01.2021 um 06:52 schrieb upasana chauhan: Dear users, Greetings ! I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in tetra.inst ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ 53.0 8 You have to change your atomic configuration in tetra.inst or Z in tetra.struct -- Kindly tell the solution. Thanks! ___ 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 -- -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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
[Wien] Problem faced during elastic calculation
Dear users, Greetings ! I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in tetra.inst ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ 53.0 8 You have to change your atomic configuration in tetra.inst or Z in tetra.struct -- Kindly tell the solution. Thanks! ___ 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
