SCF Convergence

MS Yeom msye... at gmail.com
Thu Feb 25 16:35:44 CET 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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