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<p class="MsoNormal">Dear PWscf users,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am in the process of doing some LDA+U calculations on binary systems, and discovered a peculiar behaviour with Ru-based binary systems. I have been using the PAW pseudopotential Ru.pbe-spn-kjpaw_psl.0.3.0.UPF – it is not in the standard
set, but available from THEOS under the PSEUDOPOTENTIALS_TOT/ directory. Aside from the fact that CG style diagonalization suffers (as seen from many iterations where eigenvalues are not converged), the bizarre result is seen in the absolute magnetization.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">TYPICAL INPUT FILE:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> title = "single-point calculation"<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> calculation = 'scf'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> prefix = "fcc-RuAl"<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> pseudo_dir = "~/mypseudo/"<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> wf_collect=.true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> nat = 4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> ntyp = 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> ecutwfc = 80<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> occupations = 'smearing'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> smearing = 'methfessel-paxton'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> degauss = 0.01<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> nspin = 2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> starting_magnetization(1) = 0.1,0.1,0.01<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> lda_plus_U=.true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Hubbard_U(1)=1D-40,Hubbard_alpha(1)=1D-40<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Hubbard_U(2)=1D-40,Hubbard_alpha(2)=1D-40<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Hubbard_U(3)=1D-40,Hubbard_alpha(3)=1D-40<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> nosym_evc=.true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> startingwfc='atomic+random'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> startingpot='atomic'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> conv_thr = 1.D-6<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> mixing_beta = 0.5D0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> electron_maxstep = 4000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> diagonalization = 'cg'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">Ru1 101.07 Ru.pbe-spn-kjpaw_psl.0.3.0.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">Ru2 101.07 Ru.pbe-spn-kjpaw_psl.0.3.0.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">Al1 26.982 Al.pbe-n-kjpaw_psl.0.1.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">Al1 0.0 0.0 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">Ru1 0.0 0.5 0.5<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">Al1 0.5 0.0 0.5<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">Ru2 0.5 0.5 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">K_POINTS (automatic)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> 9 9 9 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">CELL_PARAMETERS (angstrom)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> 3.6 0.0 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> 0.0 3.6 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> 0.0 0.0 3.6<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">TYPICAL OUTPUT:<o:p></o:p></p>
<p class="MsoNormal">….<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b>Iteration #3:<o:p></o:p></b></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Magnetic moment per site:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 1 charge: 1.5011 magn: 0.0183 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 2 charge: 14.3856 magn: 0.4645 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 3 charge: 1.4893 magn: 0.0330 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 4 charge: 14.4619 magn: 0.4294 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total cpu time spent up to now is 618.8 secs<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total energy = -5726.20306650 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Harris-Foulkes estimate = -4814.95640865 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> estimated scf accuracy < 25264.02550193 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total magnetization = 0.11 Bohr mag/cell<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> absolute magnetization =
<b><span style="color:red">2115.04 Bohr mag/cell<o:p></o:p></span></b></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b>Iteration #4:<o:p></o:p></b></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Magnetic moment per site:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 1 charge: 1.5539 magn: -0.0043 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 2 charge: 14.7995 magn: 0.3472 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 3 charge: 1.5631 magn: 0.0130 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 4 charge: 14.1133 magn: 0.2910 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total cpu time spent up to now is 847.5 secs<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total energy = -6800.82522725 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Harris-Foulkes estimate = -5911.29292705 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> estimated scf accuracy < 12707.95018218 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total magnetization = -0.07 Bohr mag/cell<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> absolute magnetization =
<b><span style="color:red">1617.61 Bohr mag/cell<o:p></o:p></span></b></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">….<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b><span style="font-family:"Courier New""> iteration #113</span></b><span style="font-family:"Courier New""> ecut= 80.00 Ry beta=0.50<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> CG style diagonalization<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> ethr = 1.00E-02, avg # of iterations = 3.1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> negative rho (up, down): 8.618E+02 8.613E+02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Magnetic moment per site:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 1 charge: 1.2423 magn: -0.0288 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 2 charge: 15.6339 magn: -0.0550 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 3 charge: 1.3867 magn: -0.0177 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 4 charge: 15.5383 magn: -0.0419 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total cpu time spent up to now is 10453.0 secs<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total energy = -8411.78286402 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Harris-Foulkes estimate = -8410.36053542 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> estimated scf accuracy < 28.63071702 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total magnetization = -0.20 Bohr mag/cell<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> absolute magnetization =
<b><span style="color:red">144.41 Bohr mag/cell<o:p></o:p></span></b></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-family:"Courier New""> iteration #114</span></b><span style="font-family:"Courier New""> ecut= 80.00 Ry beta=0.50<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> CG style diagonalization<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> ethr = 1.00E-02, avg # of iterations = 3.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> negative rho (up, down): 8.618E+02 8.614E+02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Magnetic moment per site:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 1 charge: 1.2416 magn: -0.0288 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 2 charge: 15.6333 magn: -0.0558 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 3 charge: 1.3864 magn: -0.0179 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> atom: 4 charge: 15.5402 magn: -0.0446 constr: 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total cpu time spent up to now is 10529.2 secs<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total energy = -8411.31255477 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Harris-Foulkes estimate = -8411.86059006 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> estimated scf accuracy < 24.75641734 Ry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> total magnetization = -0.20 Bohr mag/cell<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> absolute magnetization =
<b><span style="color:red">142.71 Bohr mag/cell</span></b><span style="color:red"><o:p></o:p></span></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">At this stage I terminated the program. I would expect that both total magnetization and absolute magnetization go to zero, but instead large absolute magnetizations are maintained. Although I could do the calculation without spin, I
want the code to find the nonmagnetic state – so far without much luck.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Any advice would be highly appreciated!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Regards,<o:p></o:p></p>
<p class="MsoNormal">Jan-Albert<span style="mso-fareast-language:EN-ZA"> <o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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