[Wien] Slab convergence
pluto
pluto at physics.ucdavis.edu
Mon Feb 20 12:08:41 CET 2023
Dear Prof. Marks, dear All,
I am calculating a large slab of one of the 1T TMDC materials, 30 unique
atoms (this makes it 20 tri-layers, i.e. 20 vdW layers).
The slab of the same material of half size, 15 unique atoms (10
tri-layers) converged well.
I am using TEMP 0.002 (first I tried with TETRA, but restated with TEMP
after some iterations). It is a spin-polarized calculation with SOC.
Inversion is present. Experimental lattice constant, slab made with "x
supercell", no relaxation. Slab looks good in xcrysden ("x supercell"
sometimes puts surface atoms wrongly, but I corrected it.). I used 30
Bohr vacuum between layers. I use 36 k-points (klist pasted below).
Other parameters are WIEN2k default.
Below I paste the energy and charge from the case.dayfile.
As you can see the convergence was almost there, and then the numbers
increased again. I see three options:
- allow less stringent convergence criterium (say 0.001)
- stop this, and restart with larger TEMP
- relax bulk (find theoretical lattice constant) and construct a new
slab.
Could you please make suggestions.
Best,
Lukasz
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 5.5041128150000000
:ENERGY convergence: 0 0.0001 5.5504850950000000
:ENERGY convergence: 0 0.0001 .2708854600000000
:ENERGY convergence: 0 0.0001 .2330307450000000
:ENERGY convergence: 0 0.0001 .2571904900000000
:ENERGY convergence: 0 0.0001 .1980092000000000
:ENERGY convergence: 0 0.0001 .1219472900000000
:ENERGY convergence: 0 0.0001 .1254810350000000
:ENERGY convergence: 0 0.0001 .1558949850000000
:ENERGY convergence: 0 0.0001 .5373623900000000
:ENERGY convergence: 0 0.0001 .2183037250000000
:ENERGY convergence: 0 0.0001 .5364780550000000
:ENERGY convergence: 0 0.0001 .2471960000000000
:ENERGY convergence: 0 0.0001 .4768171450000000
:ENERGY convergence: 0 0.0001 .4377100300000000
:ENERGY convergence: 0 0.0001 .0510070700000000
:ENERGY convergence: 0 0.0001 .1429856300000000
:ENERGY convergence: 0 0.0001 .1510052450000000
:ENERGY convergence: 0 0.0001 .0731858950000000
:ENERGY convergence: 0 0.0001 .0660582650000000
:ENERGY convergence: 0 0.0001 .1461309100000000
:ENERGY convergence: 0 0.0001 .1832159550000000
:ENERGY convergence: 0 0.0001 .1291108200000000
:ENERGY convergence: 0 0.0001 .2168335950000000
:ENERGY convergence: 0 0.0001 .1073537200000000
:ENERGY convergence: 0 0.0001 .1345665900000000
:ENERGY convergence: 0 0.0001 .1162631450000000
:ENERGY convergence: 0 0.0001 .0533022750000000
:ENERGY convergence: 0 0.0001 .0948066500000000
:ENERGY convergence: 0 0.0001 .0646884450000000
:ENERGY convergence: 0 0.0001 .0629978350000000
:ENERGY convergence: 0 0.0001 .0244883050000000
:ENERGY convergence: 0 0.0001 .0138829750000000
:ENERGY convergence: 0 0.0001 .0093869550000000
:ENERGY convergence: 0 0.0001 .0128487600000000
:ENERGY convergence: 0 0.0001 .0072003300000000
:ENERGY convergence: 0 0.0001 .0007431300000000
:ENERGY convergence: 0 0.0001 .0017100950000000
:ENERGY convergence: 0 0.0001 .0009928000000000
:ENERGY convergence: 0 0.0001 .0040964600000000
:ENERGY convergence: 0 0.0001 .0033950100000000
:ENERGY convergence: 0 0.0001 .0018902550000000
:ENERGY convergence: 0 0.0001 .0018660850000000
:ENERGY convergence: 0 0.0001 .0020650550000000
:ENERGY convergence: 0 0.0001 .0015804150000000
:ENERGY convergence: 0 0.0001 .0018139250000000
:ENERGY convergence: 0 0.0001 .0005809350000000
:ENERGY convergence: 0 0.0001 .0010892600000000
:ENERGY convergence: 0 0.0001 4.5807643050000000
:ENERGY convergence: 0 0.0001 4.2807573500000000
:ENERGY convergence: 0 0.0001 .9950766600000000
:ENERGY convergence: 0 0.0001 5.8801314450000000
:CHARGE convergence: 0 0.0000 0
:CHARGE convergence: 0 0.0000 0
:CHARGE convergence: 0 0.0000 .6809326
:CHARGE convergence: 0 0.0000 .5925064
:CHARGE convergence: 0 0.0000 .5215828
:CHARGE convergence: 0 0.0000 .4711269
:CHARGE convergence: 0 0.0000 .4538780
:CHARGE convergence: 0 0.0000 .4521218
:CHARGE convergence: 0 0.0000 .4600474
:CHARGE convergence: 0 0.0000 .3645800
:CHARGE convergence: 0 0.0000 .3533399
:CHARGE convergence: 0 0.0000 .4405988
:CHARGE convergence: 0 0.0000 .4508072
:CHARGE convergence: 0 0.0000 .3143948
:CHARGE convergence: 0 0.0000 .4205178
:CHARGE convergence: 0 0.0000 .2798443
:CHARGE convergence: 0 0.0000 .2845031
:CHARGE convergence: 0 0.0000 .2336528
:CHARGE convergence: 0 0.0000 .1978708
:CHARGE convergence: 0 0.0000 .2096492
:CHARGE convergence: 0 0.0000 .2340984
:CHARGE convergence: 0 0.0000 .2522466
:CHARGE convergence: 0 0.0000 .3625216
:CHARGE convergence: 0 0.0000 .3426502
:CHARGE convergence: 0 0.0000 .3193311
:CHARGE convergence: 0 0.0000 .4219996
:CHARGE convergence: 0 0.0000 .2842194
:CHARGE convergence: 0 0.0000 .2265862
:CHARGE convergence: 0 0.0000 .1330998
:CHARGE convergence: 0 0.0000 .1153597
:CHARGE convergence: 0 0.0000 .1230842
:CHARGE convergence: 0 0.0000 .0593245
:CHARGE convergence: 0 0.0000 .0805541
:CHARGE convergence: 0 0.0000 .0941134
:CHARGE convergence: 0 0.0000 .0577276
:CHARGE convergence: 0 0.0000 .0687931
:CHARGE convergence: 0 0.0000 .0356519
:CHARGE convergence: 0 0.0000 .0312231
:CHARGE convergence: 0 0.0000 .0360658
:CHARGE convergence: 0 0.0000 .0325906
:CHARGE convergence: 0 0.0000 .0335829
:CHARGE convergence: 0 0.0000 .0250306
:CHARGE convergence: 0 0.0000 .0223318
:CHARGE convergence: 0 0.0000 .0200267
:CHARGE convergence: 0 0.0000 .0143537
:CHARGE convergence: 0 0.0000 .0225022
:CHARGE convergence: 0 0.0000 .0160182
:CHARGE convergence: 0 0.0000 .0104271
:CHARGE convergence: 0 0.0000 .0064069
:CHARGE convergence: 0 0.0000 .0060072
:CHARGE convergence: 0 0.0000 .0546401
:CHARGE convergence: 0 0.0000 .0635523
:CHARGE convergence: 0 0.0000 .0574923
:CHARGE convergence: 0 0.0000 .0768055
:CHARGE convergence: 0 0.0000 .0126418
1 0 0 0 11 1.0 -7.0 1.5
40 k, div: ( 11 11 1)
2 0 1 0 11 2.0
3 0 2 0 11 2.0
4 0 3 0 11 2.0
5 0 4 0 11 2.0
6 0 5 0 11 2.0
7 1 0 0 11 4.0
8 1 1 0 11 4.0
9 1 2 0 11 4.0
10 1 3 0 11 4.0
11 1 4 0 11 4.0
12 1 5 0 11 2.0
13 2 0 0 11 4.0
14 2 1 0 11 4.0
15 2 2 0 11 4.0
16 2 3 0 11 4.0
17 2 4 0 11 4.0
18 2 10 0 11 2.0
19 3 0 0 11 4.0
20 3 1 0 11 4.0
21 3 2 0 11 4.0
22 3 3 0 11 4.0
23 3 4 0 11 2.0
24 3 9 0 11 4.0
25 4 0 0 11 4.0
26 4 1 0 11 4.0
27 4 2 0 11 4.0
28 4 3 0 11 4.0
29 4 8 0 11 4.0
30 4 9 0 11 2.0
31 5 0 0 11 4.0
32 5 1 0 11 4.0
33 5 2 0 11 4.0
34 5 3 0 11 2.0
35 5 7 0 11 4.0
36 5 8 0 11 4.0
On 2023-02-15 01:11, Laurence Marks wrote:
> Two things:
>
> 1) The CPU you have looks interesting. Can you please run and post the
> benchmark from the Wien2k page for different omp (and mpi would be
> good). It would be good to know what the "Hybrid Core" architecture
> does with Wien2k. For mpi elpa is much better -- it can also be better
> for non-mpi.
>
> 2) It is established lore in the DFT community that increasing the
> "smearing" assists convergence. However, not all lore is true. I am
> aware of zero evidence for this with the current Wien2k mixer, so I
> suggest sticking with room temperature rather than 1500K. More
> important is a well-posed problem. For more see
> http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf
>
> On Tue, Feb 14, 2023 at 5:18 PM pluto via Wien
> <wien at zeus.theochem.tuwien.ac.at> wrote:
>
>> Dear Prof. Blaha,
>>
>> Thank you for comments.
>>
>> At the moment I have 56 k-points in a big slab of one of the ternary
>>
>> magnetic 2D materials. Perhaps I can reduce k-points, something to
>> test.
>> Also now I see that my 56 k-points are compatible with 1:localhost
>> lines
>> :-)
>>
>> Also, for now it does not want to converge after 40 iterations with
>> TEMP
>> 0.002, for a while I was trying TEMP 0.004, and now I am trying TEMP
>>
>> 0.01. Maybe I should start with a smaller slab...
>>
>> Some info you asked for:
>>
>> The i7-13700K CPU has 8 P-cores (fast) and 8 E-cores (slow), so 16
>> total
>> physical cores. Each P-core has 2 threads, so there are total of 24
>> threads. Many other new Intel CPUs are the same. I don't think there
>> is
>> an easy way to enforce certain task on a certain core, and probably
>> it
>> makes no sense, because the CPU for sure has thermal control over
>> different cores etc.
>
> --
>
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en [1]
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Györgyi
>
> Links:
> ------
> [1] http://www.numis.northwestern.edu
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