It should converge to zero Arun Kumar Research Scholar Deptt of Physics Himachal Pradesh University Shimla-5 Himachal Pradesh India
________________________________ From: "[email protected]" <[email protected]> To: [email protected] Sent: Wednesday, 16 May 2012, 12:56 Subject: [SIESTA-L] dDmax value 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
