[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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