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]> 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]> > 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]> on behalf of >> Gaoxue Wang <[email protected]> >> *Sent:* Tuesday, November 26, 2019 6:08:31 PM >> *To:* [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) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > >
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