Thanks a lot, Nicola. This really helped. all best, Kan Zhang
> -----原始邮件----- > 发件人: "Nicola Marzari" <nicola.marz...@epfl.ch> > 发送时间: 2020-04-15 17:29:25 (星期三) > 收件人: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org>, > zhangk...@mail.sysu.edu.cn > 抄送: > 主题: Re: [QE-users] Seeking help for SCF calculations on possible > semiconductor (Based on several error reports) > > On 15/04/2020 11:18, zhangk...@mail.sysu.edu.cn wrote: > > Dear experts, > > > > I am currently doing an scf calculation and have encountered several > > blocks here. Here is the input script: > > > > Try the QE input generator, > > https://www.materialscloud.org/work/tools/qeinputgenerator > > choose the option "magnetic". > > nicola > > > > > &system > > ibrav = 4 > > celldm(1) = 15.227846653 > > celldm(2) = 1 > > celldm(3) = 0.4640435926996375 > > celldm(4) = 120.000 > > celldm(5) = 90.000 > > celldm(6) = 90.000 > > nat = 3 > > ntyp = 2 > > ecutwfc = 33.07 > > nspin = 2 > > tot_magnetization=0.4285714 > > / > > &electrons > > conv_thr = 1.D-12 > > diagonalization = 'cg' > > / > > ATOMIC_SPECIES > > C 12.01 C_ONCV_PBE_fr.upf > > N 14.01 N_ONCV_PBE_fr.upf > > ATOMIC_POSITIONS {crystal} > > C 0.0000000000000000 0.0000000000000000 0.9974228266286470 > > C 0.0000000000000000 0.0000000000000000 0.3359239109776594 > > N 0.0000000000000000 0.0000000000000000 0.6666531993936927 > > K_POINTS {automatic} > > 10 10 18 0 0 0 > > > > > > Firstly I was blocked by forgetting the system is spin-polarized and > > adding nspin=2; And then got stuck here:fixed occupations and lsda need > > tot_magnetization, *here the point: I have difficulties on how to > > specify the magnetization related variables. Why these variables must be > > specified? *I got the first error in warning to add smearing, but it > > supposed that this system should be a semiconductor. And then, based on > > the first point, I have tried to execute a vasp calculation and extract > > the magnetization=0.4285714 from OUTCAR (I am not sure if this set is > > suitable). The after error report is: Error in routine card_kpoints > > (1):error while reading automatic k points. > > > > 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 users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project 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. 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
