Dear Yuly Kusumawati,
I think your DM.MixingWeight is too small for convergence,
usually one set DM.MixingWeight as large as possible to get a glance
of convergence behavior, for example "DM.MixingWeight 0.7". When a
kind of local minimum is found, one use smaller weight to do more
careful computing.
As Arun Kumar said, dDmax around 0.0202 is much too large, and far
from convergence. It should reduce to the value of DM.Tolerance.
Best Wishes,
Kuilin
On 5/16/12, [email protected] <[email protected]> wrote:
> Dear Siesta User
>
> I run the calculation, the dDmax value is shown below:
>
> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
> siesta: 1 -45093.3092 -45093.3131 -45093.3131 0.0255 -2.5243
> timer: Routine,Calls,Time,% = IterSCF 1 1334.095 99.41
> elaps: Routine,Calls,Wall,% = IterSCF 1 1335.960 99.41
> siesta: 2 -45093.3091 -45093.3130 -45093.4681 0.0252 -2.5242
> siesta: 3 -45093.3078 -45093.3131 -45093.4682 0.0247 -2.5240
> siesta: 4 -45093.3084 -45093.3130 -45093.4695 0.0213 -2.5234
> siesta: 5 -45093.3081 -45093.3128 -45093.4689 0.0206 -2.5222
> siesta: 6 -45093.3092 -45093.3124 -45093.4691 0.0201 -2.5180
> siesta: 7 -45093.3182 -45093.3119 -45093.4691 0.0217 -2.4998
> siesta: 8 -45093.3181 -45093.3119 -45093.4693 0.0219 -2.4999
> siesta: 9 -45093.3202 -45093.3127 -45093.4701 0.0268 -2.4954
> siesta: 10 -45093.3203 -45093.3127 -45093.4710 0.0278 -2.4956
> siesta: 11 -45093.3239 -45093.3138 -45093.4719 0.0251 -2.4954
> siesta: 12 -45093.3246 -45093.3139 -45093.4700 0.0267 -2.4951
> siesta: 13 -45093.3252 -45093.3147 -45093.4705 0.0246 -2.4982
> siesta: 14 -45093.3252 -45093.3150 -45093.4707 0.0230 -2.4991
> siesta: 15 -45093.3254 -45093.3154 -45093.4712 0.0228 -2.4991
> siesta: 16 -45093.3260 -45093.3159 -45093.4721 0.0232 -2.4998
> siesta: 17 -45093.3260 -45093.3162 -45093.4724 0.0231 -2.5041
> siesta: 18 -45093.3264 -45093.3165 -45093.4728 0.0230 -2.5074
> siesta: 19 -45093.3265 -45093.3166 -45093.4728 0.0228 -2.5075
> siesta: 20 -45093.3266 -45093.3166 -45093.4728 0.0224 -2.5078
> siesta: 21 -45093.3265 -45093.3166 -45093.4727 0.0215 -2.5085
> siesta: 22 -45093.3265 -45093.3166 -45093.4727 0.0215 -2.5086
> siesta: 23 -45093.3271 -45093.3170 -45093.4731 0.0218 -2.5092
> siesta: 24 -45093.3272 -45093.3171 -45093.4731 0.0220 -2.5093
> siesta: 25 -45093.3274 -45093.3173 -45093.4733 0.0219 -2.5096
> siesta: 26 -45093.3279 -45093.3177 -45093.4738 0.0210 -2.5091
> siesta: 27 -45093.3280 -45093.3177 -45093.4738 0.0214 -2.5090
> siesta: 28 -45093.3282 -45093.3179 -45093.4739 0.0215 -2.5092
> siesta: 29 -45093.3282 -45093.3180 -45093.4740 0.0216 -2.5093
> siesta: 30 -45093.3282 -45093.3180 -45093.4740 0.0217 -2.5095
> siesta: 31 -45093.3282 -45093.3180 -45093.4741 0.0218 -2.5096
> siesta: 32 -45093.3284 -45093.3181 -45093.4742 0.0211 -2.5104
> siesta: 33 -45093.3285 -45093.3182 -45093.4743 0.0211 -2.5108
> siesta: 34 -45093.3289 -45093.3184 -45093.4744 0.0205 -2.5114
> siesta: 35 -45093.3290 -45093.3184 -45093.4744 0.0205 -2.5114
> siesta: 36 -45093.3289 -45093.3184 -45093.4743 0.0205 -2.5114
> siesta: 37 -45093.3289 -45093.3184 -45093.4744 0.0203 -2.5115
> siesta: 38 -45093.3290 -45093.3185 -45093.4744 0.0203 -2.5117
> siesta: 39 -45093.3289 -45093.3184 -45093.4744 0.0203 -2.5116
> siesta: 40 -45093.3288 -45093.3183 -45093.4742 0.0203 -2.5112
> siesta: 41 -45093.3288 -45093.3184 -45093.4743 0.0202 -2.5114
> siesta: 42 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 43 -45093.3288 -45093.3184 -45093.4743 0.0202 -2.5114
> siesta: 44 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5114
> siesta: 45 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 46 -45093.3288 -45093.3184 -45093.4743 0.0202 -2.5115
> siesta: 47 -45093.3288 -45093.3184 -45093.4743 0.0202 -2.5114
> siesta: 48 -45093.3288 -45093.3184 -45093.4743 0.0202 -2.5114
> siesta: 49 -45093.3288 -45093.3183 -45093.4743 0.0202 -2.5114
> siesta: 50 -45093.3288 -45093.3183 -45093.4743 0.0202 -2.5114
> siesta: 51 -45093.3289 -45093.3184 -45093.4743 0.0202 -2.5115
> siesta: 52 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 53 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 54 -45093.3289 -45093.3184 -45093.4743 0.0202 -2.5115
> siesta: 55 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 56 -45093.3289 -45093.3184 -45093.4743 0.0203 -2.5113
> siesta: 57 -45093.3289 -45093.3184 -45093.4743 0.0204 -2.5113
> siesta: 58 -45093.3289 -45093.3183 -45093.4743 0.0203 -2.5113
> siesta: 59 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5116
> siesta: 60 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5116
> siesta: 61 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 62 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 63 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 64 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5116
> siesta: 65 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5116
> siesta: 66 -45093.3288 -45093.3183 -45093.4743 0.0203 -2.5113
> siesta: 67 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 68 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 69 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 70 -45093.3289 -45093.3184 -45093.4744 0.0202 -2.5115
> siesta: 71 -45093.3289 -45093.3184 -45093.4743 0.0202 -2.5114
> siesta: 72 -45093.3290 -45093.3185 -45093.4744 0.0202 -2.5117
>
> and in the input file I wrote:
>
> DM.MixingWeight 0.0005
> DM.NumberPulay 8
> DM.Tolerance 0.0001
>
> If I stop the calculation, I mean with the value of dDmax around that
> (0.0202), is it acceptable?
>
> Thank you
>
> Best Regards.
>
> Yuly Kusumawati
>
>
> --
>
> http://www.its.ac.id
>
