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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