[Wien] SCAN+U in k parallel using Wien2k 21.1
Peter Blaha
peter.blaha at tuwien.ac.at
Sun May 28 09:22:21 CEST 2023
Hi,
If I remember correctly, this was a known issue in 21.1 and has been
fixed in version 23.x
You can try and simply replace lapw2para_lapw by the new version and
check if it goes away. However, I cannot guarantee 100% compatibility,
although I think it should be ok.
Version 23.2 does not seem to have this problem.
Regards
Am 27.05.2023 um 23:53 schrieb Park, Ken:
>
> Dear Wien2k developers,
>
> I am trying to include the Hubbard U term with SCAN using wien2k 21.1
> in k parallel mode, but having some trouble.
>
> For a quick testing with tio2 rutile, I used 2 nodes (4 processors
> each) with rkmax=8 (and all other default values) for pbe and SCAN.
>
> init_lapw -b -rkmax 8
>
> With case.inm_tau file and using SCAN, I got the converged result in
> 13 or so cycles:
>
> ….
>
> > lapw2 -up -p -tau (16:18:40) running LAPW2 in parallel mode
>
> n011 15.805u 1.448s 4.38 393.10% 0+0k 0+0io 0pf+0w
>
> n017 18.147u 1.658s 5.06 390.79% 0+0k 0+0io 0pf+0w
>
> Summary of lapw2para:
>
> n011 user=15.805 wallclock=655.9
>
> n017 user=18.147 wallclock=694.39
>
> 0.275u 0.428s 0:07.29 9.4% 0+0k 0+184io 0pf+0w
>
> > lapw2 -dn -p -tau (16:18:48) running LAPW2 in parallel mode
>
> n011 16.116u 1.500s 4.48 392.69% 0+0k 0+0io 0pf+0w
>
> n017 17.046u 1.437s 4.77 387.40% 0+0k 0+0io 0pf+0w
>
> Summary of lapw2para:
>
> n011 user=16.116 wallclock=661.49
>
> n017 user=17.046 wallclock=673.6
>
> 0.288u 0.449s 0:07.02 10.2% 0+0k 0+176io 0pf+0w
>
> > lcore -up -tau (16:18:55) 0.017u 0.019s 0:00.05 40.0%
> 0+0k 0+0io 0pf+0w
>
> > lcore -dn -tau (16:18:55) 0.019u 0.017s 0:00.04 50.0%
> 0+0k 0+0io 0pf+0w
>
> > mixer (16:18:55) 0.552u 0.057s 0:00.26
> 230.7% 0+0k 0+0io 0pf+0w
>
> > mixer_tau (16:18:55) 0.181u 0.029s 0:00.12 166.6%
> 0+0k 0+0io 0pf+0w
>
> :ENERGY convergence: 1 0.0001 .0000140150000000
>
> :CHARGE convergence: 1 0.001 -.0009970
>
> > stop
>
> Then, I prepared for the orbital potential for Ti 3d.
>
> 1 1 0 nmod, natorb, ipr
>
> PRATT 1.0 BROYD/PRATT, mixing
>
> 1 1 2 iatom nlorb, lorb
>
> 1 nsic 0..AMF, 1..SIC, 2..HFM
>
> 0.18 0.00 U J (Ry) Note: you can also use U_eff = U-J and J=0
>
> For the density matrix calculation,
>
> -12. Emin cutoff energy
>
> 1 number of atoms for which density matrix is calculated
>
> 1 1 2 index of 1st atom, number of L's, L1
>
> 0 0 r-index, (l,s)index
>
> Then, I ran “runsp_lapw -p -orb -ec 0.0001 -cc 0.001”. However for
> SCAN+U, the calculation would go on and on without “converging”
> because that the convergence criteria were not apparently checked. See
> below (after 11 cycle).
>
> ….
>
> > lapw2 -up -p -tau -orb (16:31:22) running LAPW2 in
> parallel mode
>
> n011 15.741u 1.449s 4.37 393.27% 0+0k 0+0io 0pf+0w
>
> n017 17.146u 1.523s 4.78 390.48% 0+0k 0+0io 0pf+0w
>
> Summary of lapw2para:
>
> n011 user=15.741 wallclock=655.47
>
> n017 user=17.146 wallclock=677.28
>
> 0.311u 0.433s 0:07.13 10.3% 0+0k 0+176io 0pf+0w
>
> > lapw2 -dn -p -tau -orb (16:31:30) running LAPW2 in
> parallel mode
>
> n011 15.968u 1.471s 4.42 394.55% 0+0k 0+0io 0pf+0w
>
> n017 17.381u 1.518s 4.83 390.56% 0+0k 0+0io 0pf+0w
>
> Summary of lapw2para:
>
> n011 user=15.968 wallclock=659.75
>
> n017 user=17.381 wallclock=680.36
>
> 0.293u 0.444s 0:07.20 10.1% 0+0k 0+176io 0pf+0w
>
> > lcore -up -tau (16:31:37) 0.020u 0.017s 0:00.04 75.0%
> 0+0k 0+0io 0pf+0w
>
> > lcore -dn -tau (16:31:37) 0.022u 0.015s 0:00.04 75.0%
> 0+0k 0+0io 0pf+0w
>
> > mixer -orb (16:31:37) 0.507u 0.056s 0:00.24 229.1%
> 0+0k 0+0io 0pf+0w
>
> > mixer_tau (16:31:38) 0.166u 0.030s 0:00.12 158.3%
> 0+0k 0+0io 0pf+0w
>
> :ENERGY convergence: 0 0.0001 0
>
> :CHARGE convergence: 0 0.001 0
>
> > stop due to .stop file
>
> When I tried to grep :ENE from case.scf, it says “Binary file
> tio2r_scanU.scf matches”. Indeed the file contained binary characters
> in the results from density matrix calculation.
>
> Occ Shift Amp then Phase
>
> :DDM^@^@1001: 0.1689 0.00 ( 0.000, 0.00) ( 0.707, 0.00) (
> 0.000, 0.00) ( 0.707, 0.00) ( 0.000, 0.00)
>
> :DDM^@^@2001: 0.1530 0.00 ( 0.602, 0.00) ( 0.000, 0.00) (
> 0.525, 0.00) ( 0.000, 0.00) ( 0.602, 0.00)
>
> :DDM^@^@3001: 0.0818 0.00 ( 0.707, 0.00) ( 0.000, 0.00) (
> 0.000, 0.00) ( 0.000, 0.00) ( 0.707, 0.00)
>
> :DDM^@^@4001: 0.0779 0.00 ( 0.000, 0.00) ( 0.707, 0.00) (
> 0.000, 0.00) ( 0.707, 0.00) ( 0.000, 0.00)
>
> :DDM^@^@5001: 0.0634 0.00 ( 0.371, 0.00) ( 0.000, 0.00) (
> 0.851, 0.00) ( 0.000, 0.00) ( 0.371, 0.00)
>
> I suppose that this error might have prevented wien2k to check the
> energy convergence even though the energy was converging. Here are the
> last three entries from the scf file.
>
> :ENE : ********** TOTAL ENERGY IN Ry = -4019.61399468
>
> :ENE : ********** TOTAL ENERGY IN Ry = -4019.61396665
>
> :ENE : ********** TOTAL ENERGY IN Ry = -4019.61398204
>
> I didn’t have such problem when I ran it in a single mode using SCAN
> (runsp_lapw -orb). For pbe, it worked well whether -orb was run in
> either a single or k parallel mode (runsp_lapw -p -orb). Thank you for
> your attention and help on this in advance.
>
> Sincerely,
>
> Ken
>
>
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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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