SCF Convergence
MS Yeom
msye... at gmail.com
Thu Feb 25 15:35:44 UTC 2010
Hi all,
I am calculating the adsorption energy of one water molecule on a
surface of TiO2 nanoparticle.
I have a SCF convergence problem.
Could you anybody give me comments about my input file?
Thanks a lot,
Min
Here is input data.
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
&QS
METHOD GAPW
FULL_GAPW .TRUE.
&END QS
&MGRID
CUTOFF 300
&END MGRID
&SCF
MAX_SCF 1000
SCF_GUESS ATOMIC
CHOLESKY OFF
EPS_EIGVAL 0.000001
EPS_SCF 0.001
&OT
ALGORITHM IRAC
ORTHO_IRAC POLY
MINIMIZER CG
PRECONDITiONER FULL_ALL
ON_THE_FLY_LOC T
&END OT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_POTENTIAL
ENERGY SUM_EIGENVALUES
&END XC_POTENTIAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 30.000 30.000 43.000
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORDINATE XYZ
COORD_FILE_NAME ana-1nw1.xyz
&END TOPOLOGY
&KIND TI
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q12
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT TIO2
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&PRINT
FILENAME ana-1n.out
PHYSCON .TRUE.
LOG_PRINT_KEY .TRUE.
&END PRINT
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
&END GEO_OPT
&CONSTRAINT
CONSTRAINT_INIT .TRUE.
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1 2 3 4 5 6 7 8
LIST 9 10 11 12 13 14 15 16
LIST 17 18 19 20 21 22 23 24
LIST 25 26 27 28 29 30 31 32
LIST 33 34 35 36 37 38 39 40
LIST 41 42 43 44 45 46 47 48
LIST 49 50 51 52 53 54 55 56
LIST 57 58 59 60 61 62 63 64
LIST 65 66 67 68 69 70 71 72
LIST 73 74 75 76 77 78 79 80
LIST 81 82 83 84 85 86 87 88
LIST 89 90 91 92 93 94 95 96
LIST 97 98 99 100 101 102 103
LIST 104 105
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
108
Ti 5.8739916404 5.7297590644 23.6919312798
Ti 5.8443393330 9.4001065593 23.5175564863
Ti 5.7127425442 7.4605577726 26.0057284244
Ti 5.8609716631 13.0884344119 23.6894501347
Ti 5.7106097862 11.3325748515 26.0054017043
Ti 9.5333616028 5.7323112021 23.7364893431
Ti 7.5476444949 5.6698039054 21.2382945976
Ti 9.5341890894 9.4129111100 13.9587519573
Ti 9.5371569981 7.6024853127 16.4171562689
Ti 7.7130681026 7.4982116811 18.9425072967
Ti 9.5331135537 9.3894892416 23.6786503201
Ti 7.5942760769 9.4284191771 21.2960325303
Ti 9.5054134563 7.3297429371 26.1063182919
Ti 7.4405947030 7.6112511011 28.3607565739
Ti 9.5358014846 9.3998090929 33.4665080402
Ti 7.7115475681 9.3990021949 30.8993868121
Ti 9.5424721169 11.2237932611 16.4988734896
Ti 7.6893335597 11.4801112060 18.9495190493
Ti 9.5332143247 13.0691659493 23.7880169017
Ti 7.5540382813 13.2134506472 21.2933297306
Ti 9.4952252612 11.3953542022 26.0790478451
Ti 7.4435021401 11.1899006073 28.3647934515
Ti 13.1790078181 5.7421544556 23.6720794905
Ti 11.4981193936 5.6722867650 21.2445036434
Ti 11.3146112764 7.4971238030 18.9537057272
Ti 13.2084458953 9.3997798895 23.5932262322
Ti 11.5883352660 9.4402969542 21.2858776229
Ti 13.2597922995 7.4498850458 26.0461218587
Ti 11.4577168199 7.6140254513 28.3796334294
Ti 11.3269435893 9.3978878999 30.8865593596
Ti 11.3155966933 11.4695370405 18.9826009917
Ti 13.1856742690 13.0636176429 23.6520868491
Ti 11.4732251433 13.2442443795 21.2885731822
Ti 13.2580038560 11.3814721327 26.0600760863
Ti 11.4507127861 11.2277592571 28.3812133929
O 5.2688289157 5.6695617203 25.4620491789
O 5.8038216448 5.2678867292 21.8392516409
O 5.3997376046 9.4004695688 25.5980502079
O 5.6688973317 7.3998238281 27.8803059226
O 5.5360209189 7.5327346948 23.8505626935
O 5.6701817902 9.4011709072 21.7071270411
O 5.2689579935 13.1311355617 25.4614509476
O 5.6690712767 11.4000340908 27.8800622946
O 5.5359158376 11.2691422242 23.8500131667
O 5.8041724081 13.6635615574 21.8416137976
O 9.5321119522 5.5348178059 25.5961492464
O 7.6642092346 5.4024129442 23.5817908150
O 7.4013676443 5.6708903675 19.4184746306
O 9.5326731930 5.2697645251 21.7036636250
O 9.5332901265 9.3998809339 16.5960054883
O 9.5299867558 7.6656535761 19.1465050453
O 9.5333174769 7.6648286570 14.5847640955
O 9.5331475358 9.4007876846 12.2959575548
O 7.8041494221 7.2680605933 17.1337166180
O 7.5352767238 7.5269314315 21.1643271023
O 9.5319033105 9.4014105757 25.6019850749
O 7.6575392372 9.4006189843 23.4453304125
O 9.5302996293 7.1359822722 28.0154218622
O 9.5326270227 7.5251083990 23.9829713713
O 7.2698205044 9.4031894696 19.4136435964
O 9.5319075420 9.4015937583 21.7012374160
O 7.5332154691 7.4002785431 26.1378040138
O 7.2693019871 7.6733666663 30.1690224807
O 9.5333152225 9.4001029535 35.1363888707
O 7.8004498989 9.4000527028 32.7172803110
O 7.6661683571 9.4003353453 28.1534777704
O 9.5289949190 9.4000719574 30.7055463042
O 9.5288776063 11.2675970727 19.1458093989
O 9.5334161880 11.1359462154 14.7134111852
O 7.8032731162 11.6640770490 17.1355515952
O 7.5339900304 11.3996897598 21.1637402746
O 9.5320941143 13.2643230660 25.5970314061
O 7.6628137487 13.3978192848 23.5809876137
O 9.5307761441 11.6635270667 28.0146633772
O 9.5325972404 11.2738898800 23.9836431950
O 7.4017685333 13.2619639976 19.4197291339
O 9.5329177773 13.5328742515 21.7040556340
O 7.5332717939 11.3993772181 26.1376571130
O 7.2692804376 11.1266267352 30.1691186246
O 13.6665968021 5.6693154057 25.4644800604
O 11.4003656352 5.4025772536 23.5809371635
O 11.5341152130 5.6692287397 19.4187838066
O 13.2616124416 5.2677222218 21.8379002708
O 11.2621732161 7.2681643480 17.1333399713
O 11.5318303056 7.5267070924 21.1644420747
O 13.6642531490 9.4004640609 25.5984945178
O 11.4090911006 9.4006329565 23.4463766865
O 13.2651260906 7.3996485427 27.8806526852
O 13.5301884261 7.5341139832 23.8502134386
O 11.7971518427 9.4032432570 19.4132609356
O 13.3980595650 9.4012431011 21.7088864925
O 11.4058278080 7.4019631733 26.1373478106
O 11.6662657048 7.6695861361 30.1708795046
O 11.2658156617 9.4000360095 32.7170074997
O 11.2677948324 9.4031746436 28.2844303485
O 11.2629242827 11.6634771178 17.1360509777
O 11.5328457942 11.4019410732 21.1636481987
O 13.6662555451 13.1322150437 25.4629045291
O 11.4014657351 13.3976946453 23.5801440649
O 13.2635081745 11.5319302793 27.8816007740
O 13.5303233683 11.2673218177 23.8493470845
O 11.5334331959 13.2641704755 19.4206138359
O 13.2607319035 13.6640663487 21.8401078936
O 11.4052509783 11.3978016016 26.1376055046
O 11.6662800553 11.1306129712 30.1699085819
O 4.43648 9.93435 23.31755
H 4.45435 9.92379 22.31001
H 4.52040 10.92216 23.44765
output
SCF WAVEFUNCTION OPTIMIZATION
Step Update Method Time Convergence Total energy E-
diff
--------------------------------------------------------------------------------
1 OT CG 0.15E+00 154.1 0.3619E-01 -3106.47162846
-0.3106E+04
3 OT CG 0.58E-01 256.6 0.6992E-01 -3126.89928193
-0.6684E+02
5 OT CG 0.25E-01 250.8 0.5180E-01 -3145.20858003
-0.3957E+02
1 OT CG 0.15E+00 88.4 0.3487E-01 -3106.38372926
-0.3106E+04
3 OT CG 0.66E-01 151.7 0.5944E-01 -3131.29364709
-0.4341E+02
5 OT CG 0.32E-01 120.7 0.3717E-01 -3153.73275478
-0.2588E+02
7 OT CG 0.26E-01 152.1 0.2151E-01 -3165.56454737
-0.2442E+00
9 OT CG 0.30E-01 159.3 0.1358E-01 -3171.19199408
-0.2250E+00
11 OT CG 0.45E-01 118.1 0.9589E-02 -3174.85851499
-0.5395E+00
13 OT CG 0.68E-01 157.9 0.6283E-02 -3177.67582654
-0.4118E+00
15 OT CG 0.86E-01 117.9 0.5997E-02 -3179.14449825
-0.7667E-01
17 OT CG 0.91E-01 175.5 0.3895E-02 -3180.49679104
-0.1181E-01
19 OT CG 0.99E-01 116.9 0.3533E-02 -3181.11913722
-0.6791E-02
21 OT CG 0.10E+00 145.7 0.2483E-02 -3181.62461156
-0.3240E-04
23 OT CG 0.10E+00 122.9 0.2241E-02 -3181.87374460
-0.1344E-03
25 OT CG 0.89E-01 135.2 0.1964E-02 -3182.05180806
-0.2875E-02
27 OT CG 0.79E-01 120.4 0.1647E-02 -3182.17280175
-0.1761E-02
29 OT CG 0.94E-01 146.5 0.1423E-02 -3182.27368397
-0.2570E-02
31 OT CG 0.82E-01 122.2 0.1146E-02 -3182.33992774
-0.1032E-02
33 OT CG 0.97E-01 146.0 0.9665E-03 -3182.39082651
-0.1304E-02
1 OT CG 0.15E+00 106.5 0.2456E-02 -3183.05657678
-0.3183E+04
3 OT CG 0.20E+00 114.7 0.1312E-02 -3183.52661877
-0.2554E-01
5 OT CG 0.46E-01 140.2 0.5753E-03 -3183.55712692
-0.3519E+00
1 OT CG 0.15E+00 204.1 0.1368E-02 -3185.16322315
-0.3185E+04
3 OT CG 0.22E+00 143.7 0.9704E-03 -3185.32114196
-0.1456E-01
1 OT CG 0.15E+00 102.3 0.7868E-02 -3186.53239144
-0.3187E+04
3 OT CG 0.50E-01 105.3 0.4631E-02 -3187.71300142
-0.4729E+01
5 OT CG 0.20E-01 111.1 0.2725E-02 -3187.44631121
0.6916E-01
7 OT CG 0.81E-01 108.7 0.2372E-02 -3187.73230453
0.1995E+00
9 OT CG 0.14E+00 110.4 0.4226E-02 -3187.81589305
0.1274E+00
11 OT CG 0.14E-02 122.3 0.3577E-02 -3187.81555980
-0.1622E+01
13 OT CG 0.56E-02 144.7 0.3075E-02 -3187.86598317
-0.3686E-01
15 OT CG 0.22E-01 104.3 0.1374E-02 -3187.97045268
-0.6712E-01
17 OT CG 0.70E-01 135.7 0.1205E+00 -3212.18376732
-0.2419E+02
19 OT CG 0.30E-01 102.8 0.1500E+00 -2402.69378949
-0.2553E+03
21 OT CG 0.35E-01 204.0 0.9507E-01 -2719.93473185
-0.1963E+02
23 OT CG 0.49E-01 189.4 0.3278E+01 -2851.33285382
0.4225E+02
25 OT CG 0.25E-01 185.8 0.9271E-01 -3045.01241208
-0.6625E+00
27 OT CG 0.21E-01 103.2 0.3814E-01 -3110.54858339
0.1576E+01
29 OT CG 0.51E-01 131.0 0.2672E-01 -3143.96531022
-0.1394E+02
31 OT CG 0.61E-01 152.5 0.1932E-01 -3164.62466039
-0.1574E+01
33 OT CG 0.69E-01 104.2 0.1196E-01 -3176.95861670
-0.3999E+00
35 OT CG 0.74E-01 138.5 0.7748E-02 -3181.87433181
-0.7556E-01
37 OT CG 0.77E-01 182.8 0.6603E-02 -3183.92129901
-0.1642E-01
39 OT CG 0.63E-01 103.7 0.4948E-02 -3185.04451018
-0.8184E-02
41 OT CG 0.71E-01 151.6 0.3900E-02 -3185.77040183
-0.1727E-01
43 OT CG 0.87E-01 125.0 0.4042E-02 -3186.32492599
-0.2575E-01
45 OT CG 0.59E-01 112.9 0.4628E-02 -3186.69500246
-0.6623E-01
47 OT CG 0.33E-01 156.8 0.3230E-02 -3186.94589664
-0.1355E+00
49 OT CG 0.49E-01 113.8 0.2446E-02 -3187.14443375
-0.2472E-01
51 OT CG 0.80E-01 139.5 0.2283E-02 -3187.34566682
-0.3468E-01
53 OT CG 0.50E-01 108.9 0.2079E-02 -3187.44849476
-0.3660E-01
55 OT CG 0.66E-01 151.9 0.1682E-02 -3187.55891854
-0.7560E-02
57 OT CG 0.65E-01 109.9 0.1698E-02 -3187.63222036
0.9467E-05
59 OT CG 0.43E-01 130.3 0.1356E-02 -3187.65716187
0.1094E-01
61 OT CG 0.17E+00 121.5 0.9375E-02 -3189.89804955
-0.2170E+01
63 OT CG 0.66E-01 113.6 0.1385E-01 -3179.22735974
0.7270E+01
65 OT CG 0.13E+00 161.8 0.7244E-02 -3186.85783900
-0.3019E+00
67 OT CG 0.55E-01 167.2 0.1596E+15******************
0.1407E+14
69 OT CG 0.27E-01 164.6 0.6671E+00 1784.07129163
0.4195E-02
71 OT CG 0.23E-01 187.0 0.1548E+00 -2152.56141986
0.1520E+02
73 OT CG 0.26E-01 110.1 0.1140E+00 -2406.73111000
-0.9537E+01
75 OT CG 0.42E-01 109.9 0.1144E+00 -2670.25623297
-0.5655E+02
77 OT CG 0.34E-01 107.8 0.9686E-01 -2872.11836413
0.1103E+02
79 OT CG 0.31E-01 127.6 0.6314E-01 -3011.73360323
0.4266E+01
81 OT CG 0.29E-01 107.6 0.5140E-01 -3067.47844109
0.1146E+01
83 OT CG 0.36E-01 107.0 0.2445E-01 -3115.66499937
-0.4389E+01
85 OT CG 0.62E-01 103.8 0.2642E-01 -3134.87709962
-0.4615E+01
87 OT CG 0.54E-01 125.6 0.1860E-01 -3152.33834524
0.3842E+00
89 OT CG 0.54E-01 105.4 0.1621E-01 -3160.85673673
0.1173E-01
91 OT CG 0.53E-01 132.6 0.1348E-01 -3167.04545618
0.4488E-02
93 OT CG 0.60E-01 104.4 0.1022E-01 -3171.88277240
-0.1711E+00
95 OT CG 0.79E-01 110.5 0.8561E-02 -3175.74836712
-0.3755E+00
97 OT CG 0.88E-01 119.6 0.7531E-02 -3178.71959195
-0.7578E-01
99 OT CG 0.82E-01 154.5 0.6500E-02 -3180.40923223
0.3514E+00
101 OT CG 0.11E+00 123.7 0.5887E-02 -3182.32568413
-0.6255E-01
103 OT CG 0.94E-01 105.3 0.2321E+15******************
0.1806E+14
105 OT CG 0.47E-01 128.1 0.1150E+00 -2896.69193374
-0.2183E-10
107 OT CG 0.22E-01 141.1 0.1390E+00 -2951.38681853
-0.9393E+02
109 OT CG 0.26E-01 117.1 0.6259E-01 -3087.11245618
-0.8939E+01
111 OT CG 0.21E-01 109.7 0.3755E-01 -3119.18857544
-0.2936E+00
113 OT CG 0.33E-01 189.0 0.2855E-01 -3139.99256679
-0.3975E+01
115 OT CG 0.44E-01 116.9 0.2227E-01 -3156.81093629
-0.1471E+01
117 OT CG 0.51E-01 116.1 0.1541E-01 -3168.83596474
-0.1533E+00
119 OT CG 0.69E-01 147.4 0.9522E-02 -3176.41215724
-0.6156E+00
121 OT CG 0.83E-01 103.5 0.7347E-02 -3179.70832432
-0.1766E+00
123 OT CG 0.94E-01 129.8 0.3684E-01 -3189.05052554
-0.7176E+01
125 OT CG 0.39E-02 159.9 0.6136E+07 14350771.45913688
0.1435E+08
127 OT CG 0.19E-02 122.9 0.2022E+00 -2540.56479578
-0.1674E+04
129 OT CG 0.77E-02 131.9 0.9840E-01 -2892.10642373
-0.6020E+02
131 OT CG 0.19E-01 126.8 0.4046E+03 2938.65563024
0.5880E+04
133 OT CG 0.96E-02 137.5 0.1807E+00 -2693.60640170
-0.9794E-03
135 OT CG 0.11E-01 122.6 0.9939E-01 -2831.87662219
-0.2378E+01
137 OT CG 0.25E-01 136.2 0.7565E-01 -2944.12018935
-0.4426E+02
139 OT CG 0.28E-01 123.6 0.4135E+01 -2941.32056422
0.7685E+02
141 OT CG 0.14E-01 188.8 0.1289E+00 -2860.15182242
-0.2012E+01
143 OT CG 0.14E-01 123.0 0.8080E-01 -2949.55202317
0.5391E+00
145 OT CG 0.26E-01 167.0 0.7024E-01 -3029.99295182
-0.2416E+02
147 OT CG 0.22E-01 133.8 0.6658E-01 -3078.38815189
0.1157E+01
149 OT CG 0.24E-01 197.8 0.2955E-01 -3128.72324157
-0.1963E+01
151 OT CG 0.43E-01 145.3 0.2713E-01 -3147.85049068
-0.4767E+01
153 OT CG 0.46E-01 128.0 0.1890E-01 -3164.62097363
-0.3842E+00
155 OT CG 0.42E-01 123.1 0.1608E-01 -3171.60033312
0.5356E-01
157 OT CG 0.42E-01 133.0 0.1069E-01 -3176.31369707
-0.4965E-02
159 OT CG 0.67E-01 125.0 0.6936E-01 -3191.84129017
-0.1271E+02
161 OT CG 0.18E-01 183.1 0.4066E-01 -3131.16964824
-0.9783E+02
163 OT CG 0.32E-01 122.3 0.3241E-01 -3152.59632043
-0.4616E+01
165 OT CG 0.35E-01 134.1 0.9238E+09826930005.02540779
0.8269E+09
167 OT CG 0.18E-01 147.7 0.2094E+00 -2492.65027788
-0.5502E-10
169 OT CG 0.97E-02 193.3 0.1577E+00 -2635.55688079
-0.8927E+02
171 OT CG 0.20E-01 195.8 0.1311E+00 -2836.56787385
-0.7015E+02
173 OT CG 0.17E-01 168.8 0.9478E-01 -2968.04180419
0.3304E+01
175 OT CG 0.21E-01 195.3 0.5504E-01 -3059.99368319
-0.7166E+01
177 OT CG 0.28E-01 151.2 0.1840E+10******************
0.1347E+10
179 OT CG 0.14E-01 197.2 0.7979E-01 -2994.57411002
-0.2251E-09
181 OT CG 0.21E-01 166.9 0.6542E-01 -3051.38449835
-0.9445E+01
183 OT CG 0.28E-01 141.4 0.3076E+05 196116.69978640
0.1992E+06
185 OT CG 0.14E-01 181.6 0.1200E+00 -2868.18565114
-0.2595E-07
187 OT CG 0.14E-01 147.7 0.9694E-01 -2949.07507755
-0.3588E+00
189 OT CG 0.18E-01 136.9 0.7572E-01 -3024.30135858
-0.6909E+01
191 OT CG 0.25E-01 156.3 0.4256E-01 -3097.78168346
-0.1063E+02
193 OT CG 0.33E-01 135.5 0.3677E-01 -3130.12664733
-0.3578E+01
195 OT CG 0.42E-01 144.2 0.2275E-01 -3160.11986160
-0.2591E+01
197 OT CG 0.40E-01 171.3 0.1674E-01 -3170.45959225
0.7287E-01
199 OT CG 0.51E-01 140.0 0.9645E-02 -3177.23947257
-0.5455E+00
201 OT CG 0.94E-01 177.1 0.7898E-02 -3181.19444996
-0.1010E+01
203 OT CG 0.94E-01 157.8 0.5602E-02 -3183.82724460
-0.3085E-02
205 OT CG 0.97E-01 171.7 0.4286E-02 -3185.13584245
-0.2658E-02
207 OT CG 0.11E+00 167.2 0.4537E+05 256829.56435974
0.2600E+06
209 OT CG 0.55E-01 137.6 0.1538E+00 -2475.10857803
-0.6871E-09
..........................
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