Dear Pang Rui, starting_magnetization on atomic type i in a spin polarized calculation (such as nspin=2). Values range of starting_magnetization at -1 (all spin down for the valence electrons of atom) to 1 (all spin-up). Following this link:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp113952 On Fri, Jul 4, 2014 at 3:36 PM, Gabriele Sclauzero < gabriele.sclauzero at mat.ethz.ch> wrote: > Dear Pang Rui, > > It's difficult to judge just from the input. Has the scf converged? > What are the final values of theta for the two atoms? Can you report the > relevant part of the output? > > GS > > On 06/28/2014 11:40 AM, Pang Rui wrote: > > Dear all > > Could anyone gave me some suggestion to do the constraint magnetic moment > > calculation? > > I followed the constraint magnetic moment calculation of the following > > handson with PWSCF. > > http://www.vasp.at/vasp-workshop/slides/handsonIV.pdf > > VASP uses the same method of PWSCF on constraint MM. However, I found the > > constraint energy is difficult to go zero. In the handson, they use > > lambda=50eV, got a constraint energy of 0.22591E-03eV. I used > lambda=150Ry, > > but got a constraint energy=0.35Ry. Even PWSCF is different with VASP on > > some detail, I think it is not reasonable for two codes showing so large > > difference. So could anyone point the unreasonable part of my input file? > > Or give me some suggestion? This puzzled me for quite a long time. > > The following is the input file. > > &system > > ibrav= 0, nat= 2, ntyp= 2, > > ecutwfc = 80.0, > > occupations='smearing', > > degauss=0.001, > > smearing='gauss' > > starting_magnetization(1)=2.5 > > starting_magnetization(2)=2.5 > > angle1(1)=0.0 > > angle1(2)=45.0 > > angle2(1)=0.0 > > angle2(2)=90.0 > > constrained_magnetization="atomic direction" > > noncolin=.ture. > > lambda=150.0 > > nosym=.true. > > / > > &electrons > > mixing_beta = 0.1 > > electron_maxstep=200 > > startingwfc='file' > > startingpot='file' > > / > > ATOMIC_SPECIES > > Fe1 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF > > Fe2 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF > > ATOMIC_POSITIONS angstrom > > Fe1 3.0 0.0 0.0 > > Fe2 5.0 0.0 0.0 > > K_POINTS automatic > > 1 1 1 0 0 0 > > CELL_PARAMETERS angstrom > > 8.0 0.0000000000000000 0.0000000000000000 > > 0.0 8.0 0.0000000000000000 > > 0.0 0.0 8.0 > > > > PS1: I found the PWSCF used starting_magnetization as > magnetization/charge > > for generating initial wave function,but used it as magnetization in > > constraint MM. So I set 2.5 for them. > > PS2: The startingwfc is of a smaller lambda calculation. > > > -- > Dr. Gabriele Sclauzero > ETH Zurich > Materials Theory > HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch > http://www.theory.mat.ethz.ch/people/postdocs/gsclauze > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Nguyen Van Chuong PhD Student, Department of Physics, Don State Technical University. Rostov on Don, Russia Group Graphene Email: chuongnguyen11 at gmail.com or c <cpuphys86 at gmail.com>hnguyen at d <hnguyen at dstu.edu.ru>stu.edu.ru Website: http://cpuphys86.webs.com/ Phone mobile: +7 905 45 94 888 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/2dad7d26/attachment.html
