<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi all,<div><br></div><div>I am calculating Hubbard U parameters for some uranium related systems using the hp.x code in QE6.4.1. But I have convergence issues. Could someone give me suggestions on this? The following is part of the output I got:</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">     Atomic wfc used for the DFT+U projector are orthogonalized</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">     Total time spent up to now is:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">     HP           :   6m34.13s CPU   6m46.76s WALL</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      =--------------------------------------------=</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">             START SOLVING THE LINEAR SYSTEM</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      =--------------------------------------------=</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  -0.0132845130</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  -3.2759361747</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  -0.0063056858</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -0.0366102486</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -0.0366102100</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  -0.0063046461</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:  100.9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :   720.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  12.4805418499   residue:   12.4938263630</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  64.4606696543   residue:   67.7366058289</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  30.1508132373   residue:   30.1571189231</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  36.2050107018   residue:   36.2416209504</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  36.2049949808   residue:   36.2416051908</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  30.1509003832   residue:   30.1572050293</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   34.7</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :   834.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   3</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  -3.9587686396   residue:   16.4393104895</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  23.4007297721   residue:   41.0599398821</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  -2.3168759904   residue:   32.4676892277</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -2.0257550839   residue:   38.2307657857</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -2.0257490471   residue:   38.2307440279</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  -2.3169258882   residue:   32.4678262715</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   24.2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :   923.1 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   4</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1   6.8070027240   residue:   10.7657713636</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2 -14.2177941226   residue:   37.6185238947</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  -2.9319793417   residue:    0.6151033513</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -6.5640479916   residue:    4.5382929077</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -6.5640705154   residue:    4.5383214683</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  -2.9319116047   residue:    0.6149857165</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   27.8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1026.5 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  -0.5130063058   residue:    7.3200090299</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2 -54.8957053969   residue:   40.6779112743</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  14.6934346545   residue:   17.6254139963</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  28.3799767691   residue:   34.9440247607</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  28.3800414922   residue:   34.9441120076</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  14.6935044828   residue:   17.6254160875</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   27.6</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1136.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   6</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  -2.5771210950   residue:    2.0641147891</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  -2.6149402320   residue:   52.2807651649</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3   5.0956812213   residue:    9.5977534333</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -2.4209661408   residue:   30.8009429099</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -2.4211677733   residue:   30.8012092655</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6   5.0958695222   residue:    9.5976349606</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   28.2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1237.5 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   7</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1   0.2267793164   residue:    2.8039004114</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  -0.1251050333   residue:    2.4898351987</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  -2.0519777538   residue:    7.1476589751</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  -2.0519777538   residue:    7.1476589751</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4   0.4551697467   residue:    2.8761358875</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5   0.4565446285   residue:    2.8777124017</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  -2.0541166727   residue:    7.1499861949</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   28.1</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1338.8 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   8</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1   0.5200010253   residue:    0.2932217089</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2   0.2741744003   residue:    0.3992794336</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3   0.7540451138   residue:    2.8060228676</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -0.0674640075   residue:    0.5226337541</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -0.0850781986   residue:    0.5416228271</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6   0.7815781506   residue:    2.8356948233</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   25.8</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1437.5 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #   9</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1   1.0327088852   residue:    0.5127078599</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2   0.1136033038   residue:    0.1605710966</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3   0.8135409799   residue:    0.0594958661</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -0.4507399831   residue:    0.3832759756</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5   0.0577111571   residue:    0.1427893557</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6   0.0203085921   residue:    0.7612695585</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   19.9</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1514.0 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  10</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  -0.2189786578   residue:    1.2516875430</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2   2.4809111823   residue:    2.3673078785</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3   0.2882630195   residue:    0.5252779604</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4   0.0198086963   residue:    0.4705486794</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -0.0434940556   residue:    0.1012052128</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6   0.3868829125   residue:    0.3665743203</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   21.9</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1592.9 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  11</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1   0.2671610645   residue:    0.4861397223</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  -2.0281508330   residue:    4.5090620153</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3   0.7680852559   residue:    0.4798222364</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4   0.9206524503   residue:    0.9008437539</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5   0.8994288874   residue:    0.9429229430</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6   0.8012491305   residue:    0.4143662180</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   25.9</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1703.9 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  12</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  -3.1413301838   residue:    3.4084912483</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  -0.1489232280   residue:    1.8792276050</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3   7.0993743215   residue:    6.3312890656</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -6.6432882167   residue:    7.5639406669</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -6.7755139358   residue:    7.6749428231</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6   7.3054082525   residue:    6.5041591220</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   33.5</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1815.8 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  13</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1   0.6163600002   residue:    3.7576901839</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  10.6634891031   residue:   10.8124123311</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3 -16.7823450023   residue:   23.8817193238</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -1.3292294100   residue:    5.3140588067</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -1.6621817259   residue:    5.1133322099</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6 -16.2632747602   residue:   23.5686830127</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   29.8</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  1921.9 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  14</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1  -0.6969675625   residue:    1.3133275627</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2   1.8034852755   residue:    8.8600038276</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3  -0.3971224859   residue:   16.3852225164</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  -0.1476562455   residue:    1.1815731645</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  -0.2365324640   residue:    1.4256492619</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">








































































</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  -0.2582603854   residue:   16.0050143748</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">...</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  28</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1 -20.1360479071   residue:   42.5686516747</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  33.4102781796   residue:    4.8257917843</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3   9.4085578693   residue:    1.5457935367</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  11.0003861633   residue:   31.3564757677</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5   9.5656055017   residue:    7.6837271351</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6  11.6503417282   residue:   62.4409241435</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   27.1</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  3438.1 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  29</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1 100.7219766692   residue:  120.8580245762</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2 **************   residue:  379.3786501912</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3 **************   residue:  113.9212494273</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4 129.5827977999   residue:  118.5824116367</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5 127.5641808668   residue:  117.9985753651</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6 **************   residue:  112.9889969688</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   32.9</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  3550.2 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  30</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1 -77.4403217120   residue:  178.1622983812</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  69.9749188557   residue:  415.9432908673</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3 171.0734932189   residue:  275.5861847769</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4 **************   residue:  522.3450791584</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5 **************   residue:  528.6296307514</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6 184.0194706451   residue:  285.3581258857</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   35.9</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  3668.0 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  31</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1 -32.0184629810   residue:   45.4218587311</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2 145.6859772880   residue:   75.7110584322</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3 **************   residue:  415.4692518312</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4  62.3943755813   residue:  455.1566569399</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  58.0784805081   residue:  459.1439303927</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6 **************   residue:  421.7043959629</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   34.5</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  3787.7 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  32</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1 369.6664124893   residue:  401.6848754702</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2 **************   residue:  752.4750001001</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3 632.6706090345   residue:  877.0663676468</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4 -38.6928822865   residue:  101.0872578678</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5 -47.9331827803   residue:  106.0116632884</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6 647.0422092306   residue:  884.7271345484</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   37.6</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  3910.4 s</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      atom #  2   q point #   3   iter #  33</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   1 200.6205119128   residue:  169.0459005765</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   2  43.5027181638   residue:  650.2917409760</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   3 122.8653575279   residue:  509.8052515066</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   4 **************   residue:  138.9555691898</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   5  26.5798134559   residue:   74.5129962362</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      chi:   6 **************   residue:  842.7271905201</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Average number of iter. to solve lin. system:   37.5</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">

























































</span></p><p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">      Total CPU time :  4041.1 s</span></p></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div><span style="font-variant-ligatures:no-common-ligatures">Thanks in advance!</span></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div><span style="font-variant-ligatures:no-common-ligatures">Best regards,</span></div><div><span style="font-variant-ligatures:no-common-ligatures">Gaoxue</span></div></div></div></div></div>