| /dports/science/latte/LATTE-1.2.2/tests/ |
| H A D | latte.dorbitals.out | 129 SCF ITER = 1
134 SCF ITER = 2
139 SCF ITER = 3
144 SCF ITER = 4
149 SCF ITER = 5
154 SCF ITER = 6
159 SCF ITER = 7
164 SCF ITER = 8
176 SCF ITER = 1
181 SCF ITER = 2
[all …]
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| /dports/science/openmx/openmx3.8/work/geoopt_example/ |
| H A D | SialicAcid_BFGS.out | 89 # SCF or Electronic System
149 SCF history at MD= 1
153 SCF= 1 NormRD= 1.000000000000 Uele= -67.029102287691
154 SCF= 2 NormRD= 4.876512224768 Uele= -66.709937248072
155 SCF= 3 NormRD= 4.789661732535 Uele= -66.662719634530
156 SCF= 4 NormRD= 3.141154509180 Uele= -65.812248741685
157 SCF= 5 NormRD= 2.242626422982 Uele= -65.514478865486
158 SCF= 6 NormRD= 1.707341023378 Uele= -65.432603611529
232 SCF history at MD= 2
313 SCF history at MD= 3
[all …]
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| H A D | SialicAcid_EF.out | 89 # SCF or Electronic System
149 SCF history at MD= 1
153 SCF= 1 NormRD= 1.000000000000 Uele= -67.029102287691
154 SCF= 2 NormRD= 4.876512224768 Uele= -66.709937248072
155 SCF= 3 NormRD= 4.789661732535 Uele= -66.662719634530
156 SCF= 4 NormRD= 3.141154509180 Uele= -65.812248741685
157 SCF= 5 NormRD= 2.242626422982 Uele= -65.514478865486
158 SCF= 6 NormRD= 1.707341023378 Uele= -65.432603611529
232 SCF history at MD= 2
313 SCF history at MD= 3
[all …]
|
| H A D | SialicAcid_RF.out | 89 # SCF or Electronic System
149 SCF history at MD= 1
153 SCF= 1 NormRD= 1.000000000000 Uele= -67.029102287691
154 SCF= 2 NormRD= 4.876512224768 Uele= -66.709937248072
155 SCF= 3 NormRD= 4.789661732535 Uele= -66.662719634530
156 SCF= 4 NormRD= 3.141154509180 Uele= -65.812248741685
157 SCF= 5 NormRD= 2.242626422982 Uele= -65.514478865486
158 SCF= 6 NormRD= 1.707341023378 Uele= -65.432603611529
232 SCF history at MD= 2
313 SCF history at MD= 3
[all …]
|
| H A D | NBen_BFGS.out | 63 # SCF or Electronic System
123 SCF history at MD= 1
127 SCF= 1 NormRD= 1.000000000000 Uele= -22.530997606794
128 SCF= 2 NormRD= 5.403560686128 Uele= -22.532014415101
129 SCF= 3 NormRD= 4.842742928292 Uele= -28.742475552294
130 SCF= 4 NormRD= 4.598511615802 Uele= -28.529407479543
131 SCF= 5 NormRD= 3.632415408537 Uele= -26.315137812257
132 SCF= 6 NormRD= 2.781339108932 Uele= -24.974603867854
133 SCF= 7 NormRD= 5.161942820290 Uele= -27.318349544213
213 SCF history at MD= 2
[all …]
|
| H A D | SialicAcid_DIIS.out | 89 # SCF or Electronic System
149 SCF history at MD= 1
153 SCF= 1 NormRD= 1.000000000000 Uele= -67.029102287691
154 SCF= 2 NormRD= 4.876512224768 Uele= -66.709937248072
155 SCF= 3 NormRD= 4.789661732535 Uele= -66.662719634530
156 SCF= 4 NormRD= 3.141154509180 Uele= -65.812248741685
157 SCF= 5 NormRD= 2.242626422982 Uele= -65.514478865486
158 SCF= 6 NormRD= 1.707341023378 Uele= -65.432603611529
232 SCF history at MD= 2
313 SCF history at MD= 3
[all …]
|
| H A D | V2O5_DIIS.out | 61 # SCF or Electronic System
131 SCF history at MD= 1
135 SCF= 1 NormRD= 1.000000000000 Uele= -102.736575071198
136 SCF= 2 NormRD= 9.829016317372 Uele= -102.795834960752
137 SCF= 3 NormRD= 9.524198233249 Uele= -102.812341426280
215 SCF history at MD= 2
285 SCF history at MD= 3
359 SCF history at MD= 4
430 SCF history at MD= 5
499 SCF history at MD= 6
[all …]
|
| H A D | Glycine_BFGS.out | 59 # SCF or Electronic System
119 SCF history at MD= 1
123 SCF= 1 NormRD= 1.000000000000 Uele= -17.257430204047
124 SCF= 2 NormRD= 1.879920834864 Uele= -17.180599178109
125 SCF= 3 NormRD= 2.868699908992 Uele= -15.165399675425
126 SCF= 4 NormRD= 2.962179606371 Uele= -15.167674602981
127 SCF= 5 NormRD= 2.901978321273 Uele= -15.165127849117
128 SCF= 6 NormRD= 2.844569576951 Uele= -15.162854785774
129 SCF= 7 NormRD= 0.886600399791 Uele= -16.083492719521
200 SCF history at MD= 2
[all …]
|
| H A D | Glycine_DIIS.out | 59 # SCF or Electronic System
119 SCF history at MD= 1
123 SCF= 1 NormRD= 1.000000000000 Uele= -17.257430204047
124 SCF= 2 NormRD= 1.879920834864 Uele= -17.180599178109
125 SCF= 3 NormRD= 2.868699908992 Uele= -15.165399675425
126 SCF= 4 NormRD= 2.962179606371 Uele= -15.167674602981
127 SCF= 5 NormRD= 2.901978321273 Uele= -15.165127849117
128 SCF= 6 NormRD= 2.844569576951 Uele= -15.162854785774
129 SCF= 7 NormRD= 0.886600399791 Uele= -16.083492719521
200 SCF history at MD= 2
[all …]
|
| H A D | Glycine_EF.out | 59 # SCF or Electronic System
119 SCF history at MD= 1
123 SCF= 1 NormRD= 1.000000000000 Uele= -17.257430204047
124 SCF= 2 NormRD= 1.879920834864 Uele= -17.180599178109
125 SCF= 3 NormRD= 2.868699908992 Uele= -15.165399675425
126 SCF= 4 NormRD= 2.962179606371 Uele= -15.167674602981
127 SCF= 5 NormRD= 2.901978321273 Uele= -15.165127849117
128 SCF= 6 NormRD= 2.844569576951 Uele= -15.162854785774
129 SCF= 7 NormRD= 0.886600399791 Uele= -16.083492719521
200 SCF history at MD= 2
[all …]
|
| H A D | Glycine_RF.out | 59 # SCF or Electronic System
119 SCF history at MD= 1
123 SCF= 1 NormRD= 1.000000000000 Uele= -17.257430204047
124 SCF= 2 NormRD= 1.879920834864 Uele= -17.180599178109
125 SCF= 3 NormRD= 2.868699908992 Uele= -15.165399675425
126 SCF= 4 NormRD= 2.962179606371 Uele= -15.167674602981
127 SCF= 5 NormRD= 2.901978321273 Uele= -15.165127849117
128 SCF= 6 NormRD= 2.844569576951 Uele= -15.162854785774
129 SCF= 7 NormRD= 0.886600399791 Uele= -16.083492719521
200 SCF history at MD= 2
[all …]
|
| H A D | NBen_DIIS.out | 63 # SCF or Electronic System
123 SCF history at MD= 1
127 SCF= 1 NormRD= 1.000000000000 Uele= -22.530997606794
128 SCF= 2 NormRD= 5.403560686128 Uele= -22.532014415101
129 SCF= 3 NormRD= 4.842742928292 Uele= -28.742475552294
130 SCF= 4 NormRD= 4.598511615802 Uele= -28.529407479543
131 SCF= 5 NormRD= 3.632415408537 Uele= -26.315137812257
132 SCF= 6 NormRD= 2.781339108932 Uele= -24.974603867854
133 SCF= 7 NormRD= 5.161942820290 Uele= -27.318349544213
213 SCF history at MD= 2
[all …]
|
| H A D | NBen_EF.out | 63 # SCF or Electronic System
122 SCF history at MD= 1
126 SCF= 1 NormRD= 1.000000000000 Uele= -22.530997606794
127 SCF= 2 NormRD= 5.403560686128 Uele= -22.532014415101
128 SCF= 3 NormRD= 4.842742928292 Uele= -28.742475552294
129 SCF= 4 NormRD= 4.598511615802 Uele= -28.529407479543
130 SCF= 5 NormRD= 3.632415408537 Uele= -26.315137812257
131 SCF= 6 NormRD= 2.781339108932 Uele= -24.974603867854
132 SCF= 7 NormRD= 5.161942820290 Uele= -27.318349544213
212 SCF history at MD= 2
[all …]
|
| H A D | NBen_RF.out | 63 # SCF or Electronic System
123 SCF history at MD= 1
127 SCF= 1 NormRD= 1.000000000000 Uele= -22.530997606794
128 SCF= 2 NormRD= 5.403560686128 Uele= -22.532014415101
129 SCF= 3 NormRD= 4.842742928292 Uele= -28.742475552294
130 SCF= 4 NormRD= 4.598511615802 Uele= -28.529407479543
131 SCF= 5 NormRD= 3.632415408537 Uele= -26.315137812257
132 SCF= 6 NormRD= 2.781339108932 Uele= -24.974603867854
133 SCF= 7 NormRD= 5.161942820290 Uele= -27.318349544213
213 SCF history at MD= 2
[all …]
|
| H A D | V2O5_RF.out | 61 # SCF or Electronic System
123 SCF history at MD= 1
127 SCF= 1 NormRD= 1.000000000000 Uele= -102.736575071198
128 SCF= 2 NormRD= 9.829016317372 Uele= -102.795834960752
129 SCF= 3 NormRD= 9.524198233249 Uele= -102.812341426280
207 SCF history at MD= 2
277 SCF history at MD= 3
351 SCF history at MD= 4
422 SCF history at MD= 5
491 SCF history at MD= 6
[all …]
|
| H A D | C16_BFGS.out | 62 # SCF or Electronic System
119 SCF history at MD= 1
123 SCF= 1 NormRD= 1.000000000000 Uele= -22.936245938645
124 SCF= 2 NormRD= 1.661343897184 Uele= -26.220416406335
125 SCF= 3 NormRD= 1.616207020415 Uele= -26.253127869071
126 SCF= 4 NormRD= 1.287830095371 Uele= -26.493645320746
127 SCF= 5 NormRD= 1.030339147979 Uele= -26.707731432260
128 SCF= 6 NormRD= 0.826913853494 Uele= -26.895375560587
129 SCF= 7 NormRD= 0.665272409324 Uele= -27.058205529313
204 SCF history at MD= 2
[all …]
|
| H A D | C16_DIIS.out | 62 # SCF or Electronic System
119 SCF history at MD= 1
123 SCF= 1 NormRD= 1.000000000000 Uele= -22.936245938645
124 SCF= 2 NormRD= 1.661343897184 Uele= -26.220416406335
125 SCF= 3 NormRD= 1.616207020415 Uele= -26.253127869071
126 SCF= 4 NormRD= 1.287830095371 Uele= -26.493645320746
127 SCF= 5 NormRD= 1.030339147979 Uele= -26.707731432260
128 SCF= 6 NormRD= 0.826913853494 Uele= -26.895375560587
129 SCF= 7 NormRD= 0.665272409324 Uele= -27.058205529313
204 SCF history at MD= 2
[all …]
|
| H A D | V2O5_BFGS.out | 61 # SCF or Electronic System
131 SCF history at MD= 1
135 SCF= 1 NormRD= 1.000000000000 Uele= -102.736575071198
136 SCF= 2 NormRD= 9.829016317372 Uele= -102.795834960752
137 SCF= 3 NormRD= 9.524198233249 Uele= -102.812341426280
215 SCF history at MD= 2
285 SCF history at MD= 3
359 SCF history at MD= 4
430 SCF history at MD= 5
499 SCF history at MD= 6
[all …]
|
| H A D | V2O5_EF.out | 61 # SCF or Electronic System
125 SCF history at MD= 1
129 SCF= 1 NormRD= 1.000000000000 Uele= -102.736575071198
130 SCF= 2 NormRD= 9.829016317372 Uele= -102.795834960752
131 SCF= 3 NormRD= 9.524198233249 Uele= -102.812341426280
209 SCF history at MD= 2
279 SCF history at MD= 3
353 SCF history at MD= 4
424 SCF history at MD= 5
493 SCF history at MD= 6
[all …]
|
| H A D | TiO2_BFGS.out | 53 # SCF or Electronic System
126 SCF history at MD= 1
130 SCF= 1 NormRD= 1.000000000000 Uele= -45.401187787526
131 SCF= 2 NormRD= 1.135612261531 Uele= -45.221223313725
132 SCF= 3 NormRD= 0.813843946920 Uele= -45.204093580812
133 SCF= 4 NormRD= 0.423699443690 Uele= -45.176838994804
134 SCF= 5 NormRD= 0.297891461442 Uele= -45.131479703947
135 SCF= 6 NormRD= 0.154446576382 Uele= -45.046346676826
136 SCF= 7 NormRD= 0.094926236177 Uele= -45.002388257766
200 SCF history at MD= 2
[all …]
|
| H A D | TiO2_RF.out | 53 # SCF or Electronic System
126 SCF history at MD= 1
130 SCF= 1 NormRD= 1.000000000000 Uele= -45.401187787526
131 SCF= 2 NormRD= 1.135612261531 Uele= -45.221223313725
132 SCF= 3 NormRD= 0.813843946920 Uele= -45.204093580812
133 SCF= 4 NormRD= 0.423699443690 Uele= -45.176838994804
134 SCF= 5 NormRD= 0.297891461442 Uele= -45.131479703947
135 SCF= 6 NormRD= 0.154446576382 Uele= -45.046346676826
136 SCF= 7 NormRD= 0.094926236177 Uele= -45.002388257766
200 SCF history at MD= 2
[all …]
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| /dports/science/openmx/openmx3.8/work/input_example/ |
| H A D | CO.out | 54 # SCF or Electronic System
132 SCF history at MD= 1
277 SCF history at MD= 2
281 SCF= 1 NormRD= 1.000000000000 Uele= -4.856810346438
282 SCF= 2 NormRD= 2.202839160029 Uele= -5.100921065903
283 SCF= 3 NormRD= 1.924740261535 Uele= -4.982098064276
284 SCF= 4 NormRD= 0.435928940227 Uele= -5.420741486580
285 SCF= 5 NormRD= 0.398035013755 Uele= -5.171838634022
286 SCF= 6 NormRD= 0.223044642309 Uele= -5.285908312149
348 SCF history at MD= 3
[all …]
|
| /dports/science/openmx/openmx3.8/work/cellopt_example/ |
| H A D | TiO2-RFC5.out | 53 # SCF or Electronic System
115 SCF history at MD= 1
119 SCF= 1 NormRD= 1.000000000000 Uele= -45.398132942596
120 SCF= 2 NormRD= 5.355652640138 Uele= -45.384777065295
121 SCF= 3 NormRD= 5.341972101767 Uele= -45.383314646446
122 SCF= 4 NormRD= 2.301250732866 Uele= -45.160720352365
123 SCF= 5 NormRD= 0.828218618915 Uele= -45.137440842664
124 SCF= 6 NormRD= 0.564132025322 Uele= -45.116044708329
125 SCF= 7 NormRD= 0.448757035239 Uele= -45.088937547482
194 SCF history at MD= 2
[all …]
|
| H A D | V2O5-RFC5.out | 61 # SCF or Electronic System
128 SCF history at MD= 1
132 SCF= 1 NormRD= 1.000000000000 Uele= -102.742221651659
133 SCF= 2 NormRD= 10.883746507532 Uele= -102.801729672099
134 SCF= 3 NormRD= 10.544891967985 Uele= -102.818392014452
210 SCF history at MD= 2
283 SCF history at MD= 3
355 SCF history at MD= 4
427 SCF history at MD= 5
498 SCF history at MD= 6
[all …]
|
| /dports/science/siesta/siesta-4.1.5/Tests/Reference/ |
| H A D | lua_h2o.out | 393 %block SCF.Mixers
2282 SCF.H.Converge,
2306 SCF.MixCharge,
2313 SCF.NumberKick,
2326 SCF.charge,
2329 SCF.iteration,
2335 SCF.drhoG,
2344 SCF.converged,
2372 SCF.dE,
2373 SCF.dD,
[all …]
|