On Wed, Apr 15, 2020 at 11:18 AM <[email protected]> wrote: celldm(4) = 120.000
celldm(5) = 90.000 celldm(6) = 90.000 > these must be the cosines, not the angles. Luckily they are ignored for ibrav=4of angles, not the > diagonalization = 'cg' > don't use this option unless you have a good reason to *I have difficulties on how to specify the magnetization related variables. > Why these variables must be specified? * because if you don't constrain the magnetization and don't break the symmetry, you don't get any magnetization; if you don't constrain the magnetization but break the symmetry and leave the system find its preferred magnetization, you need to allow for fractional occupancies; if you constrain the magnetization, you also constrain occupancies The after error report is: Error in routine card_kpoints (1):error while > reading automatic k points. you made something else from what you describe: there is nothing wrong in card k_points. Paolo I am afraid that this will be a dead cycle. So I am here to seeking some > suggestions, sincerely. > > Kan Zhang > > from Sun Yat-sen University,China > > > ------------------------------ > > > 本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人，请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。 > This email and its attachments may contain confidential information > intended for a specific individual and purpose. If you are not the intended > recipient, you should delete this email and notify the sender immediately. > Any use, dissemination, distribution, or copying of this email or its > attachments by persons other than the intended recipient(s), is strictly > prohibited. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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