<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1503013211077_3005"><font face="verdana, helvetica, sans-serif" id="yui_3_16_0_ym19_1_1503013211077_3467">Dear QE users,</font></div><div id="yui_3_16_0_ym19_1_1503013211077_3006"><font face="verdana, helvetica, sans-serif">I'm wonder why the magnetization of SrRuO3 drops and reaches zero when relaxation is done. I provided the input and output. </font></div><div id="yui_3_16_0_ym19_1_1503013211077_3007"><font face="verdana, helvetica, sans-serif"><br id="yui_3_16_0_ym19_1_1503013211077_3008"></font></div><div id="yui_3_16_0_ym19_1_1503013211077_3009"><font face="verdana, helvetica, sans-serif">Any advice?</font></div><div id="yui_3_16_0_ym19_1_1503013211077_3010"><font face="verdana, helvetica, sans-serif"><br id="yui_3_16_0_ym19_1_1503013211077_3011"></font></div><div id="yui_3_16_0_ym19_1_1503013211077_3010"><font face="verdana, helvetica, sans-serif" id="yui_3_16_0_ym19_1_1503013211077_3473"><i>-----</i></font></div><div id="yui_3_16_0_ym19_1_1503013211077_3010"><font face="verdana, helvetica, sans-serif" id="yui_3_16_0_ym19_1_1503013211077_3471"><i>Jaret Qi.,</i></font></div><div id="yui_3_16_0_ym19_1_1503013211077_3010" dir="ltr"><font face="verdana, helvetica, sans-serif" id="yui_3_16_0_ym19_1_1503013211077_3470"><i>Postdoc at CSU</i></font></div><div id="yui_3_16_0_ym19_1_1503013211077_3010"><font face="verdana, helvetica, sans-serif"><br></font></div><div id="yui_3_16_0_ym19_1_1503013211077_3010"><br></div><div id="yui_3_16_0_ym19_1_1503013211077_3010"><br></div><div id="yui_3_16_0_ym19_1_1503013211077_3012"><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3013"> &control</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3014"> calculation = 'vc-relax'</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3015"> restart_mode = 'from_scratch'</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3016"> pseudo_dir = './'</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3017"> outdir = './'</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3018"> forc_conv_thr = 1.0d-4 ,</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3019"> nstep = 100 ,</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3020"> etot_conv_thr = 1.0d-5,</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3021"> /</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3022"> &system</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3023"> ibrav=8</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3024"> celldm(1)=5.63110413</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3025"> celldm(2)=1.004</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3026"> celldm(3)=1.41</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3027"> nat=5</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3028"> ntyp=3</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3029"> ecutwfc =50,</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3030"> ecutrho=200</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3031"> occupations='smearing'</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3032"> degauss=0.02</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3033"> nspin=2</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3034"> !noncolin=.true.</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3035"> !lspinorb=.true.</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3036"> starting_magnetization(1) = 1 </div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3037"><br id="yui_3_16_0_ym19_1_1503013211077_3038"></div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3039"> /</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3040"> &electrons</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3041"> conv_thr = 1e-7,</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3042"> mixing_beta=0.3,</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3043"> electron_maxstep=500</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3044"><br id="yui_3_16_0_ym19_1_1503013211077_3045"></div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3046">/</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3047">&IONS</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3048">/</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3049">&CELL</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3050">/</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3051"><br id="yui_3_16_0_ym19_1_1503013211077_3052"></div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3053">ATOMIC_SPECIES</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3054"> Ru 101.07 Ru.pz-hgh.UPF</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3055"> Sr 87.62 Sr.pz-hgh.UPF</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3056"> O 15.999 O.pz-mt.UPF</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3057"><br id="yui_3_16_0_ym19_1_1503013211077_3058"></div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3059">ATOMIC_POSITIONS alat</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3060">Sr 0.0 0.0 0.0</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3061">Ru 0.5 0.5 0.5</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3062">O 0.5 0.0 0.5 </div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3063">O 0.0 0.5 0.5</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3064">O 0.5 0.5 0.0</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3065"><br id="yui_3_16_0_ym19_1_1503013211077_3066"></div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3067"><br id="yui_3_16_0_ym19_1_1503013211077_3068"></div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3069">K_POINTS {automatic}</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" id="yui_3_16_0_ym19_1_1503013211077_3070"> 8 8 8 0 0 0</div><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" dir="ltr" id="yui_3_16_0_ym19_1_1503013211077_3071"><br id="yui_3_16_0_ym19_1_1503013211077_3072"></div></div></div></body></html>