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<p>I think is nothing wrong with your calculation. But you have right, different spin configurations would give differents values in total energy. In this case, you get the same total energy because both cases have the same magnetic configuration but opposite signs.</p>
<p>This occurs because in spin-polarized calculations you need to converge two densities, "n = n_up + n_dw" and "m = n_up - n_dw". For the same "n", you can get two "m" values, positive or negative.</p>
<p>I hope to have helped you</p>
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<p>On 2021-04-26 06:11, Jibiao Li wrote:</p>
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<div>Dear All,</div>
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<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. </div>
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<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>
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<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?</div>
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<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>
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<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>
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<div><em><span style="color: #0000ff; font-family: Times New Roman; font-size: small;"><strong>Dr. Jibiao Li, </strong></span></em></div>
<div><em><span style="color: #0000ff; font-family: Times New Roman; font-size: small;"><strong>Department of Material Science and Engineering</strong></span></em></div>
<div><em><span style="color: #0000ff; font-family: Times New Roman; font-size: small;"><strong>Yangtze Normal University</strong></span></em></div>
<div><em><span style="font-family: Times New Roman;"><span style="font-size: small;"><span style="color: #0000ff;"><strong><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</strong></span></span></span></em></div>
<div><em><span style="color: #0000ff; font-family: Times New Roman; font-size: small;"><strong>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</strong></span></em></div>
<div><em><span style="color: #0000ff; font-family: Times New Roman; font-size: small;"><strong>Homepage: https://www.researchgate.net/profile/Jibiao_Li</strong></span></em></div>
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