Re: [Wien] uplapw2.error
Check case.scf1up/dn. Does it look normal ? What are the largest eigenvalues (below 1.0 ??) and how many eigenvalues do you have. Compare this with NE in case.in2. Maybe you have to increase Emax in the last line of case.in1 On 11/27/2014 03:36 PM, Mohammed Abujafar wrote: Dear WIEN2k users, I am doing mBJ calculations for spinpolarized system.I got the following error after 12 cycles in the last step(runsp_lapw -i 160): in cycle 12ETEST: .01090522 CTEST: .0915287 LAPW0 END LAPW0 END LAPW1 END LAPW1 END FERMI - Error stop error After searching in the error message, I found the following: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 24.35237 'FERMI' - ENERGY OF UPPER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 24.35412 'FERMI' - ADD 23.64000 'FERMI' - SOS 0..........000 'FERMI' - NOS ** How can I remove this error?Thanks a lot in advance. With best regards Mohammed ___ 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.atWIEN2k: 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
Re: [Wien] The number of atoms in antiferromagnetic calculation
I have used the structure below for the calculation using the Wien2K-2008 and i found the results as follow: MMINT: 0. MMI001: 1.200 MMI002: -1.20 MMI003: 0.00 MMTOT: 0.000 ENE= - 6372.681304 Ry I want to know if the results are true -- *Mr: A.ReggadLaboratoire de Génie Physique* *Université Ibn Khaldoun Tiaret* *Algerie* ___ 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] PbTiO3.struct (strained)
Dear Oleg Rubel I need a structural fils (PbTiO3.struct) of Tutorial_3 in wien2k workshop (for equilibrium and strained tetragonal). thank you in advance. --- Mostefa DJERMOUNI Laboratoire de Physique Computationnelle des Matériaux -LPCM- Université Djilali Liabès de Sidi Bel-Abbès 22000 Sidi Bel-Abbès, Algérie Tél: +213 795 626 105 ---___ 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] The number of atoms in antiferromagnetic calculation
I have forgoten to mention the structure i used to have the previous results. The structure is the one given as an example in the userguide. -- *Mr: A.ReggadLaboratoire de Génie Physique* *Université Ibn Khaldoun - Tiaret* *Algerie* ___ 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
