[QE-users] convergence of hp.x

Timrov Iurii iurii.timrov at epfl.ch
Tue Nov 26 19:32:17 CET 2019


> 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 <users-bounces at lists.quantum-espresso.org> on behalf of Gaoxue Wang <gaoxuew at mtu.edu>
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 <gaoxuew at mtu.edu<mailto: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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Gaoxue Wang <gaoxuew at mtu.edu<mailto:gaoxuew at mtu.edu>>
Sent: Tuesday, November 26, 2019 6:08:31 PM
To: users at lists.quantum-espresso.org<mailto: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
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