[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)
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