[QE-users] convergence of hp.x
Timrov Iurii
iurii.timrov at epfl.ch
Tue Nov 26 18:19:46 CET 2019
Dear Gaoxue,
First of all, please read carefully the posting guidelines:
https://www.quantum-espresso.org/forum
It is not possible to solve your problem using the information which you provid . Input and output files for PWscf and HP are needed.
Greetings,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Gaoxue Wang <gaoxuew at mtu.edu>
Sent: Tuesday, November 26, 2019 6:08:31 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] convergence of hp.x
Hi all,
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:
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 6m34.13s CPU 6m46.76s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 2 q point # 3 iter # 1
chi: 1 -0.0132845130
chi: 2 -3.2759361747
chi: 3 -0.0063056858
chi: 4 -0.0366102486
chi: 5 -0.0366102100
chi: 6 -0.0063046461
Average number of iter. to solve lin. system: 100.9
Total CPU time : 720.0 s
atom # 2 q point # 3 iter # 2
chi: 1 12.4805418499 residue: 12.4938263630
chi: 2 64.4606696543 residue: 67.7366058289
chi: 3 30.1508132373 residue: 30.1571189231
chi: 4 36.2050107018 residue: 36.2416209504
chi: 5 36.2049949808 residue: 36.2416051908
chi: 6 30.1509003832 residue: 30.1572050293
Average number of iter. to solve lin. system: 34.7
Total CPU time : 834.0 s
atom # 2 q point # 3 iter # 3
chi: 1 -3.9587686396 residue: 16.4393104895
chi: 2 23.4007297721 residue: 41.0599398821
chi: 3 -2.3168759904 residue: 32.4676892277
chi: 4 -2.0257550839 residue: 38.2307657857
chi: 5 -2.0257490471 residue: 38.2307440279
chi: 6 -2.3169258882 residue: 32.4678262715
Average number of iter. to solve lin. system: 24.2
Total CPU time : 923.1 s
atom # 2 q point # 3 iter # 4
chi: 1 6.8070027240 residue: 10.7657713636
chi: 2 -14.2177941226 residue: 37.6185238947
chi: 3 -2.9319793417 residue: 0.6151033513
chi: 4 -6.5640479916 residue: 4.5382929077
chi: 5 -6.5640705154 residue: 4.5383214683
chi: 6 -2.9319116047 residue: 0.6149857165
Average number of iter. to solve lin. system: 27.8
Total CPU time : 1026.5 s
atom # 2 q point # 3 iter # 5
chi: 1 -0.5130063058 residue: 7.3200090299
chi: 2 -54.8957053969 residue: 40.6779112743
chi: 3 14.6934346545 residue: 17.6254139963
chi: 4 28.3799767691 residue: 34.9440247607
chi: 5 28.3800414922 residue: 34.9441120076
chi: 6 14.6935044828 residue: 17.6254160875
Average number of iter. to solve lin. system: 27.6
Total CPU time : 1136.0 s
atom # 2 q point # 3 iter # 6
chi: 1 -2.5771210950 residue: 2.0641147891
chi: 2 -2.6149402320 residue: 52.2807651649
chi: 3 5.0956812213 residue: 9.5977534333
chi: 4 -2.4209661408 residue: 30.8009429099
chi: 5 -2.4211677733 residue: 30.8012092655
chi: 6 5.0958695222 residue: 9.5976349606
Average number of iter. to solve lin. system: 28.2
Total CPU time : 1237.5 s
atom # 2 q point # 3 iter # 7
chi: 1 0.2267793164 residue: 2.8039004114
chi: 2 -0.1251050333 residue: 2.4898351987
chi: 3 -2.0519777538 residue: 7.1476589751
chi: 3 -2.0519777538 residue: 7.1476589751
chi: 4 0.4551697467 residue: 2.8761358875
chi: 5 0.4565446285 residue: 2.8777124017
chi: 6 -2.0541166727 residue: 7.1499861949
Average number of iter. to solve lin. system: 28.1
Total CPU time : 1338.8 s
atom # 2 q point # 3 iter # 8
chi: 1 0.5200010253 residue: 0.2932217089
chi: 2 0.2741744003 residue: 0.3992794336
chi: 3 0.7540451138 residue: 2.8060228676
chi: 4 -0.0674640075 residue: 0.5226337541
chi: 5 -0.0850781986 residue: 0.5416228271
chi: 6 0.7815781506 residue: 2.8356948233
Average number of iter. to solve lin. system: 25.8
Total CPU time : 1437.5 s
atom # 2 q point # 3 iter # 9
chi: 1 1.0327088852 residue: 0.5127078599
chi: 2 0.1136033038 residue: 0.1605710966
chi: 3 0.8135409799 residue: 0.0594958661
chi: 4 -0.4507399831 residue: 0.3832759756
chi: 5 0.0577111571 residue: 0.1427893557
chi: 6 0.0203085921 residue: 0.7612695585
Average number of iter. to solve lin. system: 19.9
Total CPU time : 1514.0 s
atom # 2 q point # 3 iter # 10
chi: 1 -0.2189786578 residue: 1.2516875430
chi: 2 2.4809111823 residue: 2.3673078785
chi: 3 0.2882630195 residue: 0.5252779604
chi: 4 0.0198086963 residue: 0.4705486794
chi: 5 -0.0434940556 residue: 0.1012052128
chi: 6 0.3868829125 residue: 0.3665743203
Average number of iter. to solve lin. system: 21.9
Total CPU time : 1592.9 s
atom # 2 q point # 3 iter # 11
chi: 1 0.2671610645 residue: 0.4861397223
chi: 2 -2.0281508330 residue: 4.5090620153
chi: 3 0.7680852559 residue: 0.4798222364
chi: 4 0.9206524503 residue: 0.9008437539
chi: 5 0.8994288874 residue: 0.9429229430
chi: 6 0.8012491305 residue: 0.4143662180
Average number of iter. to solve lin. system: 25.9
Total CPU time : 1703.9 s
atom # 2 q point # 3 iter # 12
chi: 1 -3.1413301838 residue: 3.4084912483
chi: 2 -0.1489232280 residue: 1.8792276050
chi: 3 7.0993743215 residue: 6.3312890656
chi: 4 -6.6432882167 residue: 7.5639406669
chi: 5 -6.7755139358 residue: 7.6749428231
chi: 6 7.3054082525 residue: 6.5041591220
Average number of iter. to solve lin. system: 33.5
Total CPU time : 1815.8 s
atom # 2 q point # 3 iter # 13
chi: 1 0.6163600002 residue: 3.7576901839
chi: 2 10.6634891031 residue: 10.8124123311
chi: 3 -16.7823450023 residue: 23.8817193238
chi: 4 -1.3292294100 residue: 5.3140588067
chi: 5 -1.6621817259 residue: 5.1133322099
chi: 6 -16.2632747602 residue: 23.5686830127
Average number of iter. to solve lin. system: 29.8
Total CPU time : 1921.9 s
atom # 2 q point # 3 iter # 14
chi: 1 -0.6969675625 residue: 1.3133275627
chi: 2 1.8034852755 residue: 8.8600038276
chi: 3 -0.3971224859 residue: 16.3852225164
chi: 4 -0.1476562455 residue: 1.1815731645
chi: 5 -0.2365324640 residue: 1.4256492619
chi: 6 -0.2582603854 residue: 16.0050143748
...
atom # 2 q point # 3 iter # 28
chi: 1 -20.1360479071 residue: 42.5686516747
chi: 2 33.4102781796 residue: 4.8257917843
chi: 3 9.4085578693 residue: 1.5457935367
chi: 4 11.0003861633 residue: 31.3564757677
chi: 5 9.5656055017 residue: 7.6837271351
chi: 6 11.6503417282 residue: 62.4409241435
Average number of iter. to solve lin. system: 27.1
Total CPU time : 3438.1 s
atom # 2 q point # 3 iter # 29
chi: 1 100.7219766692 residue: 120.8580245762
chi: 2 ************** residue: 379.3786501912
chi: 3 ************** residue: 113.9212494273
chi: 4 129.5827977999 residue: 118.5824116367
chi: 5 127.5641808668 residue: 117.9985753651
chi: 6 ************** residue: 112.9889969688
Average number of iter. to solve lin. system: 32.9
Total CPU time : 3550.2 s
atom # 2 q point # 3 iter # 30
chi: 1 -77.4403217120 residue: 178.1622983812
chi: 2 69.9749188557 residue: 415.9432908673
chi: 3 171.0734932189 residue: 275.5861847769
chi: 4 ************** residue: 522.3450791584
chi: 5 ************** residue: 528.6296307514
chi: 6 184.0194706451 residue: 285.3581258857
Average number of iter. to solve lin. system: 35.9
Total CPU time : 3668.0 s
atom # 2 q point # 3 iter # 31
chi: 1 -32.0184629810 residue: 45.4218587311
chi: 2 145.6859772880 residue: 75.7110584322
chi: 3 ************** residue: 415.4692518312
chi: 4 62.3943755813 residue: 455.1566569399
chi: 5 58.0784805081 residue: 459.1439303927
chi: 6 ************** residue: 421.7043959629
Average number of iter. to solve lin. system: 34.5
Total CPU time : 3787.7 s
atom # 2 q point # 3 iter # 32
chi: 1 369.6664124893 residue: 401.6848754702
chi: 2 ************** residue: 752.4750001001
chi: 3 632.6706090345 residue: 877.0663676468
chi: 4 -38.6928822865 residue: 101.0872578678
chi: 5 -47.9331827803 residue: 106.0116632884
chi: 6 647.0422092306 residue: 884.7271345484
Average number of iter. to solve lin. system: 37.6
Total CPU time : 3910.4 s
atom # 2 q point # 3 iter # 33
chi: 1 200.6205119128 residue: 169.0459005765
chi: 2 43.5027181638 residue: 650.2917409760
chi: 3 122.8653575279 residue: 509.8052515066
chi: 4 ************** residue: 138.9555691898
chi: 5 26.5798134559 residue: 74.5129962362
chi: 6 ************** residue: 842.7271905201
Average number of iter. to solve lin. system: 37.5
Total CPU time : 4041.1 s
Thanks in advance!
Best regards,
Gaoxue
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191126/51534a74/attachment.html>
More information about the users
mailing list