<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>