> I am calculating Hubbard U parameters for some uranium related systems using > the hp.x code in QE6.4.1
You are using 6.4, not 6.4.1 : "Program PWSCF v.6.4 starts on 25Nov2019 at 15:50:53" In QE 6.4 there is a bug when there are fractional translations, as documented in /Doc/release-notes. And your system does have fractional translations. Try QE 6.4.1. HTH, Iurii P.S.: Do not forget to add your affiliation, as indicated in the posting guidelines. -- 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 <[email protected]> on behalf of Gaoxue Wang <[email protected]> Sent: Tuesday, November 26, 2019 7:05:25 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] convergence of hp.x Here is the link to the output files: SCF: https://drive.google.com/file/d/13Ji9VrNtyseKC5UEFWbObahkWuN8440O/view?usp=sharing HP: https://drive.google.com/file/d/1RB_lzqfDewCit3OdOxLqyqLVdpjuqlh3/view?usp=sharing Best, Gaoxue On Tue, Nov 26, 2019 at 10:41 AM Gaoxue Wang <[email protected]<mailto:[email protected]>> wrote: Dear Dr. Timrov, Thanks for your reply. Here are the input and output files. SCF input: &control calculation = 'scf', restart_mode='from_scratch', verbosity = 'high' prefix = 'ceo2' outdir = './tmp/' pseudo_dir = './' / &system ibrav = 0, celldm(1)=13.63377863, nat = 10, nspin=2, ntyp = 3, ecutwfc = 100.0, ecutrho = 800.0, occupations = 'smearing', smearing = 'mv', degauss = 0.01, lda_plus_u = .TRUE., lda_plus_u_kind = 0, U_projection_type = 'ortho-atomic', starting_magnetization(1)= 4.0, starting_magnetization(2)= 4.0, starting_magnetization(3)= 0.2, report = 1, Hubbard_U(1)= 1.0d-20, Hubbard_U(2)= 1.0d-20 / &electrons electron_maxstep = 2000, mixing_fixed_ns = 4, mixing_mode = 'local-TF', mixing_beta = 0.7, conv_thr = 1.0d-15 / ATOMIC_SPECIES U1 238.029 U.pbe-spfn-kjpaw_psl.1.0.0.UPF U2 238.029 U.pbe-spfn-kjpaw_psl.1.0.0.UPF Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS (alat= 13.63377863) 0.989515575 0.000000000 0.000000000 -0.000000000 0.989515575 0.000000000 0.000000000 0.000000000 0.538520938 ATOMIC_POSITIONS (crystal) U1 0.000000000 0.000000000 0.000000000 U1 0.500000000 0.500000000 0.000000000 U2 0.314841703 0.185158297 0.500000000 U2 0.185158297 0.685158297 0.500000000 U2 0.814841703 0.314841703 0.500000000 U2 0.685158297 0.814841703 0.500000000 Si 0.384073786 0.884073816 0.000000000 Si 0.615926244 0.115926184 -0.000000000 Si 0.115926184 0.384073786 0.000000000 Si 0.884073816 0.615926244 0.000000000 K_POINTS (automatic) 3 3 3 0 0 0 HP input: &inputhp prefix = 'ceo2', outdir = './tmp', nq1 = 3, nq2 = 3, nq3 = 3, conv_thr_chi = 1.0d-2, ethr_nscf = 1.0d-10, iverbosity = 2 perturb_only_atom(1) = .true. niter_max = 100 start_q = 5, last_q = 5 / See the attachment for the output files. Best regards, Gaoxue Wang On Tue, Nov 26, 2019 at 10:21 AM Timrov Iurii <[email protected]<mailto:[email protected]>> wrote: 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 <[email protected]<mailto:[email protected]>> on behalf of Gaoxue Wang <[email protected]<mailto:[email protected]>> Sent: Tuesday, November 26, 2019 6:08:31 PM To: [email protected]<mailto:[email protected]> 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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