<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear All,</div><div><br></div><div>I am performing QE calculations by controlling the magnetic state using the keyword" starting_magnetization(1)". The systems that I am studying are Fe-N4 embedded graphene with adsorbed atoms (e.g. Cl, B, F, H, N,P). For each system, I found the total energy is always the same whatever -1 or 1 was used for this option. <br></div><div><br></div><div>Up: Final energy=-1074.7364064258 Ry, total magnetization=1.99 Bohr mag/cell</div><div>Dw: Final energy=-1074.7364064357 Ry, total magnetization=-1.99 Bohr mag/cell</div><div><div><br></div><div>Actually, I am new to magnetism, and just can not understand why the choice of different spin orientations leads to completely the same total energy. Can anyone tell me what's wrong with my calculations? or Should we accept the fact that controlling the spin orientations does not affect the total energy ? Is this a common sense in physics?<br></div><div><br></div><div> &CONTROL<br> calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = '2d' ,<br> nstep = 199 ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 23.59760901,<br> celldm(2) = 0.592429525,<br> celldm(3) = 1.5817524,<br> nat = 36,<br> ntyp = 4,<br> ecutwfc = 49 ,<br> ecutrho = 511 ,<br> occupations = 'smearing' ,<br> degauss = 0.04D0 ,<br> smearing = 'gaussian' ,<br> nspin = 2,<br> constrained_magnetization = 'atomic',<br> starting_magnetization(1) = 1,<br> starting_magnetization(2) = 0,<br> starting_magnetization(3) = 0,<br> starting_magnetization(4) = 0,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br> Fe 55.850 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br> N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF<br> C 12.010 C.pbe-n-kjpaw_psl.1.0.0.UPF<br> Cl 35.453 Cl.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>Cl 6.9340166756 3.6989245228 2.6428176290<br>Fe 6.9340166756 3.6989245228 0.8728176290 <br>N 5.6059434603 2.4072809825 0.8730142439<br>N 5.6059434603 4.9905680641 0.8730142439<br>N 8.2619454617 2.4072286380 0.8730110298<br>N 8.2619454617 4.9906204086 0.8730110298<br>C -0.0178633308 0.0000000000 0.8730568507<br>C -0.0178354701 2.4770183342 0.8730574443<br>C -0.0178354701 4.9208307125 0.8730574443<br>C 2.0828914672 1.2436366562 0.8730559742<br>C 2.1294070947 3.6989245238 0.8730543580<br>C 2.0828914672 6.1542123905 0.8730559742<br>C 4.1515598342 0.0000000000 0.8730547888<br>C 4.2422651536 2.4525822834 0.8730507905<br>C 4.2422651536 4.9452667633 0.8730507905<br>C 6.2369236427 1.2005616382 0.8730586550<br>C 6.2369236427 6.1972874084 0.8730586550<br>C 8.3173386913 0.0000000000 0.8730685226<br>C 10.3713556874 1.2412551379 0.8730644966<br>C 10.3159798880 3.6989245238 0.8730564313<br>C 10.3713556874 6.1565939088 0.8730644966<br>C 1.3983816512 0.0000000000 0.8730550420<br>C 1.3982497647 2.4770211151 0.8730548598<br>C 1.3982497647 4.9208279316 0.8730548598<br>C 3.4964768966 1.2412907830 0.8730582823<br>C 3.5518074884 3.6989245238 0.8730504409<br>C 3.4964768966 6.1565582637 0.8730582823<br>C 5.5504587549 0.0000000000 0.8730644983<br>C 7.6308954080 1.2005515154 0.8730595405<br>C 7.6308954080 6.1972975312 0.8730595405<br>C 9.7162145171 0.0000000000 0.8730613644<br>C 9.6256116280 2.4525476568 0.8730541166<br>C 9.6256116280 4.9453013898 0.8730541166<br>C 11.7849236132 1.2436057457 0.8730599352<br>C 11.7383344691 3.6989245238 0.8730590021<br>C 11.7849236132 6.1542433010 0.8730599352<br>K_POINTS automatic <br> 1 2 1 0 0 0 <br><br></div></div><div> &CONTROL<br> calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = '2d' ,<br> nstep = 199 ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 23.59760901,<br> celldm(2) = 0.592429525,<br> celldm(3) = 1.5817524,<br> nat = 36,<br> ntyp = 4,<br> ecutwfc = 49 ,<br> ecutrho = 511 ,<br> occupations = 'smearing' ,<br> degauss = 0.04D0 ,<br> smearing = 'gaussian' ,<br> nspin = 2,<br> constrained_magnetization = 'atomic',<br> starting_magnetization(1) = -1,<br> starting_magnetization(2) = 0,<br> starting_magnetization(3) = 0,<br> starting_magnetization(4) = 0,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br> Fe 55.850 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br> N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF<br> C 12.010 C.pbe-n-kjpaw_psl.1.0.0.UPF<br> Cl 35.453 Cl.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>Cl 6.9340166756 3.6989245228 2.6428176290<br>Fe 6.9340166756 3.6989245228 0.8728176290 <br>N 5.6059434603 2.4072809825 0.8730142439<br>N 5.6059434603 4.9905680641 0.8730142439<br>N 8.2619454617 2.4072286380 0.8730110298<br>N 8.2619454617 4.9906204086 0.8730110298<br>C -0.0178633308 0.0000000000 0.8730568507<br>C -0.0178354701 2.4770183342 0.8730574443<br>C -0.0178354701 4.9208307125 0.8730574443<br>C 2.0828914672 1.2436366562 0.8730559742<br>C 2.1294070947 3.6989245238 0.8730543580<br>C 2.0828914672 6.1542123905 0.8730559742<br>C 4.1515598342 0.0000000000 0.8730547888<br>C 4.2422651536 2.4525822834 0.8730507905<br>C 4.2422651536 4.9452667633 0.8730507905<br>C 6.2369236427 1.2005616382 0.8730586550<br>C 6.2369236427 6.1972874084 0.8730586550<br>C 8.3173386913 0.0000000000 0.8730685226<br>C 10.3713556874 1.2412551379 0.8730644966<br>C 10.3159798880 3.6989245238 0.8730564313<br>C 10.3713556874 6.1565939088 0.8730644966<br>C 1.3983816512 0.0000000000 0.8730550420<br>C 1.3982497647 2.4770211151 0.8730548598<br>C 1.3982497647 4.9208279316 0.8730548598<br>C 3.4964768966 1.2412907830 0.8730582823<br>C 3.5518074884 3.6989245238 0.8730504409<br>C 3.4964768966 6.1565582637 0.8730582823<br>C 5.5504587549 0.0000000000 0.8730644983<br>C 7.6308954080 1.2005515154 0.8730595405<br>C 7.6308954080 6.1972975312 0.8730595405<br>C 9.7162145171 0.0000000000 0.8730613644<br>C 9.6256116280 2.4525476568 0.8730541166<br>C 9.6256116280 4.9453013898 0.8730541166<br>C 11.7849236132 1.2436057457 0.8730599352<br>C 11.7383344691 3.6989245238 0.8730590021<br>C 11.7849236132 6.1542433010 0.8730599352<br>K_POINTS automatic <br> 1 2 1 0 0 0 <br><br></div><br><div><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align: left; text-transform: none; line-height: 21px; text-indent: 0px; letter-spacing: normal; font-variant: normal; text-decoration: none; word-spacing: 0px; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div>
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