[QE-users] convergence of hp.x
Gaoxue Wang
gaoxuew at mtu.edu
Tue Nov 26 19:05:25 CET 2019
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 <gaoxuew at mtu.edu> 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 <iurii.timrov at epfl.ch>
> 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 <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
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
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>
>
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