Thanks for your attention. My system is a molecule, so only the gamma point is used. For this, I used Kgrid-Monkhorst-Pack block:
%block kgrid_Monkhorst_Pack
1 0 0 0.5
0 1 0 0.5
0 0 1 0.5
%endblock kgrid_Monkhorst_Pack
The system is not magnetic.
There is narrow peak in the density of states near the Fermi
energy (something like the one I attached)
I checked MeshCutoff Energy and increased it to 200 Ry but again diverge
SCF iteration! And when increase it more, program stop whit this error:
InitMesh: Mesh cutoff (required, used) = 300.000 314.455 Ry
I send the iteration below:
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3639.5345 -3608.1415 -3608.1415 1.9476 -4.4164
timer: Routine,Calls,Time,% = IterSCF 1 103.238 94.70
elaps: Routine,Calls,Wall,% = IterSCF 1 107.050 94.79
siesta: 2 -3890.1653 -3600.2437 -3600.4472 2.2513 0.3522
siesta: 3 -3695.5524 -3614.2091 -3614.2271 1.0335 -3.8205
siesta: 4 -3706.1134 -3613.8776 -3613.8776 0.9604 -3.3180
siesta: 5 -3746.9663 -3611.6947 -3611.6947 1.6417 -3.0051
siesta: 6 -3747.2714 -3611.6771 -3611.7568 1.6551 -3.0076
siesta: 7 -3747.5163 -3611.6605 -3611.7385 1.6654 -3.0099
siesta: 8 -3653.5162 -3620.5867 -3620.6633 0.8770 -4.2074
siesta: 9 -3644.7543 -3621.0979 -3621.1897 0.8945 -3.7655
siesta: 10 -3673.7327 -3619.8087 -3619.8753 0.8662 -3.8133
siesta: 11 -3672.9677 -3619.8175 -3619.8175 0.8632 -3.8537
siesta: 12 -3673.9518 -3619.8143 -3619.8143 0.8662 -3.8021
siesta: 13 -3667.9832 -3624.7232 -3624.7232 0.8548 -3.4625
siesta: 14 -3670.6356 -3623.4470 -3623.4470 0.8501 -3.4964
siesta: 15 -3671.9956 -3622.8412 -3622.8412 0.8477 -3.5056
siesta: 16 -3671.9725 -3625.6402 -3625.6402 0.8478 -3.0778
siesta: 17 -3664.6604 -3626.0750 -3626.0750 0.8880 -3.3645
siesta: 18 -3678.7139 -3625.7436 -3625.7436 0.8387 -2.6378
siesta: 19 -3681.1014 -3622.6742 -3622.6974 0.8428 -2.8061
siesta: 20 -3662.0336 -3635.4989 -3635.4990 0.7394 -2.6975
siesta: 21 -3655.5719 -3634.7390 -3634.7391 0.7538 -2.7755
siesta: 22 -3660.8795 -3635.8940 -3635.9095 0.7340 -2.6478
siesta: 23 -3659.8805 -3636.1779 -3636.1779 0.7347 -2.6106
siesta: 24 -3659.7537 -3634.8751 -3634.8753 0.7531 -2.7760
siesta: 25 -3651.2513 -3635.8139 -3635.8140 1.1318 -2.3884
siesta: 26 -3654.1426 -3634.3914 -3634.4502 0.7491 -2.8389
siesta: 27 -3653.2616 -3635.5981 -3635.6548 0.7568 -2.5686
siesta: 28 -3652.4034 -3637.1912 -3637.2555 1.3962 -2.0955
siesta: 29 -3655.8587 -3635.5721 -3635.5806 0.7348 -2.6678
siesta: 30 -3656.6067 -3635.4043 -3635.4200 0.7368 -2.6768
siesta: 31 -3647.5658 -3638.7697 -3638.7770 0.7151 -2.1191
siesta: 32 -3643.6205 -3637.8673 -3637.9482 0.6776 -2.4334
siesta: 33 -3641.3180 -3635.7890 -3635.8608 0.8582 -2.6286
siesta: 34 -3640.3337 -3636.1397 -3636.2475 1.0414 -2.5370
siesta: 35 -3640.6049 -3637.5830 -3637.6776 1.0250 -2.4267
siesta: 36 -3640.9347 -3638.2216 -3638.3261 0.8508 -2.4657
siesta: 37 -3641.5784 -3639.5665 -3639.6666 0.8512 -2.3566
siesta: 38 -3642.2852 -3639.0444 -3639.1329 0.5364 -2.6258
siesta: 39 -3641.6807 -3639.7086 -3639.7951 0.7085 -2.3911
siesta: 40 -3642.1041 -3639.5645 -3639.6490 0.5421 -2.5289
siesta: 41 -3641.9918 -3639.5672 -3639.6376 0.5420 -2.5027
siesta: 42 -3641.1518 -3638.8829 -3638.9536 1.4938 -2.3874
siesta: 43 -3641.8333 -3638.8825 -3638.8957 0.9692 -2.4500
siesta: 44 -3642.2133 -3638.1292 -3638.2189 0.5933 -2.5778
siesta: 45 -3642.4529 -3637.8025 -3637.8770 0.6024 -2.6787
siesta: 46 -3643.8639 -3639.3962 -3639.4653 0.5770 -2.7978
siesta: 47 -3643.1115 -3638.9763 -3639.0457 0.8764 -2.5604
siesta: 48 -3642.5625 -3639.0939 -3639.1872 0.5762 -2.5582
siesta: 49 -3642.1692 -3638.6502 -3638.7195 0.5724 -2.6051
siesta: 50 -3642.5710 -3638.5190 -3638.5894 0.5841 -2.6305
siesta: 51 -3642.0544 -3638.2051 -3638.2751 1.4403 -2.5436
siesta: 52 -3642.3849 -3638.9930 -3639.0739 1.5611 -2.4922
siesta: 53 -3642.8530 -3639.7468 -3639.7831 0.8088 -2.4522
siesta: 54 -3642.7870 -3639.6161 -3639.7144 0.5716 -2.4708
siesta: 55 -3642.7273 -3639.0012 -3639.0898 1.2220 -2.4938
siesta: 56 -3642.6019 -3638.9792 -3639.0503 1.1622 -2.4839
siesta: 57 -3642.7373 -3639.1627 -3639.2435 1.1319 -2.4836
siesta: 58 -3642.3415 -3638.7605 -3638.8418 0.9081 -2.5196
siesta: 59 -3642.3577 -3638.4266 -3638.5246 1.2098 -2.5247
siesta: 60 -3641.7507 -3637.9115 -3637.9956 1.1313 -2.5115
siesta: 61 -3642.5339 -3639.3943 -3639.4955 0.6408 -2.5266
.... and this has continuation.
Regards:
Akram
--- On Mon, 5/3/10, apost...@uni-osnabrueck.de <apost...@uni-osnabrueck.de>
wrote:
From: apost...@uni-osnabrueck.de <apost...@uni-osnabrueck.de>
Subject: Re: [SIESTA-L] About Convergence
To: siesta-l@uam.es
Date: Monday, May 3, 2010, 11:53 AM
> Hello,
> I have a problem about SCF iteration convergence. I did everything I
> guessed can help but it does not converge! I changed DM.MixingWeight
> (decreased it), DM.NumberPulay, DM.Tolerance even but nothing happened. I
> really do not know what should I do.
> Please someone help me.
> Regards;
> Akram
>
Dear Akram,
it is difficult to help you without knowing the details.
1. What is the system you are calculating, bulk or molecule?
2. Is the electronic
structure reasonable? The bands due to
different atomic states situated where you expect them to be?
3. Is the system magnetic, or should it be magnetic that you might forget?
4. Do you have a narrow peak in the density of states near the Fermi
energy? Is the k-mesh sufficiently dense?
5. As your calculation "does not converge", what is exactly going on?
Does your system swap between several competing states? Or, does it
go astray towards some unphysical results?
Best regards
Andrei Postnikov
C2H2.ps
Description: PostScript document
