ERROR in ot diis with cp2k-2_1-branch

Liu xiand... at gmail.com
Thu Dec 23 05:09:56 CET 2010


Hi all,

With the cp2k-2_1-branch, the following is got,

  ----------------------------------- OT
---------------------------------------

  Step     Update method      Time    Convergence         Total energy
Change

------------------------------------------------------------------------------

  Total electronic density (r-space):        -383.9999996829
0.0000003171
  Total core charge density (r-space):        382.9999999999
-1.0000000001
  Total charge density (r-space):
-0.9999996830
  Total charge density (g-space):
-0.9999996830
     1 OT DIIS     0.15E+00    2.6     0.01509992      -789.6052075595
-7.90E+02

  Total electronic density (r-space):        -383.9999996865
0.0000003135
  Total core charge density (r-space):        382.9999999999
-1.0000000001
  Total charge density (r-space):
-0.9999996866
  Total charge density (g-space):
-0.9999996866
     2 OT DIIS     0.15E+00    2.8     0.08869822      -799.2170849085
-9.61E+00

  Total electronic density (r-space):        -383.9999996867
0.0000003133
  Total core charge density (r-space):        382.9999999999
-1.0000000001
  Total charge density (r-space):
-0.9999996868
  Total charge density (g-space):
-0.9999996868


 *
 *** ERROR in ot diis  ***
 *


 *** singular diis matrix  ***


------------------------------------------------------------------------------------------

With an old cp2k version (compiled 1 year ago), the calculation is normal,


  Total electronic density (r-space):        -383.9999996729
0.0000003271
  Total core charge density (r-space):        382.9999999999
-1.0000000001
  Total charge density (r-space):
-0.9999996730
  Total charge density (g-space):
-0.9999996730
     1 OT DIIS     0.15E+00    1.6     0.01515426      -789.4002772548
-7.89E+02

  Total electronic density (r-space):        -383.9999996647
0.0000003353
  Total core charge density (r-space):        382.9999999999
-1.0000000001
  Total charge density (r-space):
-0.9999996648
  Total charge density (g-space):
-0.9999996648
     2 OT DIIS     0.15E+00    1.5     0.00962182      -799.0524716204
-9.65E+00

  Total electronic density (r-space):        -383.9999996695
0.0000003305
  Total core charge density (r-space):        382.9999999999
-1.0000000001
  Total charge density (r-space):
-0.9999996696
  Total charge density (g-space):
-0.9999996696
     3 OT DIIS     0.15E+00    1.5     0.00699336      -804.9022943870
-5.85E+00
......


Any suggestion is appreciated.

Liu


The input file is as follows, there is a GHOST atom.

&FORCE_EVAL
  METHOD Quickstep

  &DFT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    CHARGE -1
    &MGRID
      CUTOFF 320
    &END MGRID
    &QS
     EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      &OT T
       MINIMIZER DIIS
      &END OT
      EPS_SCF 1.0E-6

      SCF_GUESS RESTART
      MAX_SCF 110
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 11.610 11.610 11.610
      ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000
    &END CELL
     &COLVAR
      &DISTANCE
       ATOMS 1 2
      &END DISTANCE
     &END COLVAR

     &COLVAR
      &ANGLE
       ATOMS 2 1 3
      &END ANGLE
     &END COLVAR

    &COORD
S  5.6467  6.4365  5.9940
H1  4.9746  6.8275  6.9727
H  4.8243  6.2665  5.0682
O  6.3395  0.6786  4.6206
O  9.1685  6.5556  4.7088
O 11.4241 11.9546  8.0300
O  2.8640  4.5813  9.2965
O  1.9526  6.8006  0.5973
O  1.5090  7.7839  3.2372
O  3.7249 11.8874  8.2722
O  6.6262  2.8042  2.9892
O  1.7578  1.6283  5.6646
O  8.6689  1.4903  5.9643
O  6.1127  3.9123 12.3695
O  4.4379  3.0992 10.2948
O  5.1909  4.0121  5.3180
O  7.1645 11.9768  1.3613
O  2.7296  2.6989  2.3546
O  6.1269  8.1898 12.7866
O  9.3528  3.5966  2.3345
O  9.8851  3.8404 10.2604
O  4.7101  7.0105  8.4068
O  4.8229  9.7292 10.9030
O 10.8759  4.4485  7.9492
O 10.5213  8.6516  1.1711
O  3.9810  0.7378  5.9157
O  8.9742 12.2333  7.6741
O  7.1616  9.8575  4.8418
O  2.6634  1.0358 10.5155
O  9.6734  0.7783  1.8215
O  2.6741  8.7179  9.2753
O  9.9068  8.6230 10.0730
O  3.9513  4.9447  1.4289
O  8.2182  9.6857 12.0279
O  7.6542  9.9574  7.4205
O  9.6725  8.8350  3.8764
O  2.8770 11.2860  3.8639
O  3.8940  6.4958  3.8545
O  7.2805  6.1066 10.1678
O 10.3757 -0.2633  4.3529
O  4.4947 12.7541  1.5992
O  4.4974  9.1414  3.0733
O 10.5804  4.4780  4.9138
O 12.3405  8.3110  5.3163
O  6.0951  2.0379  8.6272
O  6.3801 11.5223  9.4683
O 10.8872  6.1705 10.6759
H  8.5218  2.2406  6.6411
H  6.2418  1.0805  3.6823
H  5.3757  0.7091  4.9696
H  8.3734  5.9744  4.9189
H  9.9191  5.9210  4.4605
H 11.7569 12.8609  8.3084
H 11.3992 11.3340  8.8153
H  3.4133  4.5530 10.1512
H  2.2307  5.2718  9.1068
H  1.4940  7.1551  1.4075
H  2.7131  6.2250  1.0317
H  1.8205  8.5851  2.7893
H  0.9157  8.1175  3.9784
H  4.6025 11.8252  8.7016
H  3.0950 12.2700  8.9283
H  5.9618  3.3193  3.5121
H  6.4226  2.9511  2.0005
H  1.0720  1.1570  5.0462
H  1.8593  2.6070  5.7880
H  7.9096  1.5402  5.3304
H  5.9632  3.3328 11.5923
H  6.6597  4.6353 12.0157
H  3.8594  2.3611 10.4762
H  5.0893  2.7374  9.5920
H  4.5355  4.6314  5.9479
H  5.5668  3.1470  5.8840
H  6.2152 12.3362  1.5431
H  7.1291 11.1972  1.9592
H  3.2675  1.9428  2.2287
H  2.9081  2.8831  3.2732
H  6.3712  7.2645 13.0031
H  5.7174  8.6563 13.6034
H  9.5649  4.4633  1.7810
H  8.3977  3.6851  2.2983
H 10.1820  4.0408  9.3567
H 10.5916  3.2445 10.6396
H  4.1093  7.8419  8.4527
H  4.0818  6.2890  8.7851
H  4.0878  9.4184 10.3164
H  5.0490  9.1107 11.6375
H 11.4783  5.2625  7.6549
H 10.4657  4.3532  7.1087
H 10.1367  8.8930  2.0904
H  9.8715  8.8660  0.5158
H  3.0605  1.1496  5.7817
H  3.8355  0.2270  6.7472
H  9.9899 12.0346  7.8125
H  8.4488 11.3266  7.5252
H  6.7817 10.7553  4.7361
H  6.4590  9.3031  4.3966
H  1.8432  1.5173 10.6397
H  2.6920  0.2535 11.1532
H  9.4993  1.7489  1.7433
H  8.8072  0.3982  1.5570
H  1.9198  8.2619  9.6649
H  2.3354  9.5628  8.8795
H  9.4609  8.1370  9.3170
H  9.2173  9.1542 10.4524
H  3.5962  4.1241  1.8047
H  4.4923  4.7333  0.6698
H  7.9012 10.6252 12.2182
H  7.4551  9.1628 12.3633
H  7.2200  9.9659  6.5751
H  7.0073 10.2542  8.1025
H  9.2275  8.0127  4.2919
H  9.2495  9.5928  4.3382
H  1.8801 11.5315  3.8364
H  3.2931 11.7139  4.6630
H  4.0965  5.8011  3.1478
H  2.8974  6.5124  3.8276
H  6.4261  6.5158 10.1534
H  7.8540  6.4729  9.4692
H 10.1488  0.1650  3.4905
H 10.0699  0.4615  4.9491
H  4.0475 12.1928  0.8077
H  4.0719 12.2256  2.3606
H  3.8982  8.3343  3.2021
H  3.9675  9.9667  3.2402
H 11.5175  4.2086  4.6238
H 10.0406  3.8721  4.4091
H 11.5090  8.7520  5.0357
H 12.7246  9.0467  5.8061
H  6.9893  2.4377  8.5040
H  5.7503  1.9693  7.7037
H  5.8000 11.0676 10.1640
H  6.8950 12.2409  9.9285
H 10.4108  6.9822 10.5022
H 10.3790  5.3762 10.4388
O  4.5562  4.0969  7.9356
H  4.4498  5.0001  7.7872
H  4.4940  3.9791  8.9678
O  9.9421  8.2060  7.7904
H 10.5445  9.0200  7.4961
H  9.5319  8.1107  6.9499
O  1.9956  6.0693  7.3219
H  1.1641  6.5103  7.0413
H  2.3797  6.8050  7.8117
    &END COORD
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND H1
      BASIS_SET NONE
      POTENTIAL GTH-BLYP-q1
      GHOST
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND S
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT HS
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
  &PRINT
   &EACH

   &END EACH
  &END PRINT
&END GLOBAL
&MOTION
   &CONSTRAINT
     &COLLECTIVE
       TARGET   2.5644
       INTERMOLECULAR
       COLVAR 1
       &RESTRAINT
        k 0.1
       &END RESTRAINT
     &END COLLECTIVE
     &COLLECTIVE
       TARGET   1.6112
       INTERMOLECULAR
       COLVAR 2
       &RESTRAINT
        k 0.1
       &END RESTRAINT
     &END COLLECTIVE
  &END CONSTRAINT
  &MD
    ANGVEL_ZERO
    COMVEL_TOL 2.0E-6
    TEMP_TOL 50.0

    ENSEMBLE NVT
    STEPS 60000
    TIMESTEP 0.5
    TEMPERATURE 400.0

    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 1000.0
        MTS 2
      &END NOSE
    &END THERMOSTAT
  &END MD

  &PRINT
   &TRAJECTORY
     &EACH
      MD 20
     &END EACH
   &END TRAJECTORY


  &END PRINT

&END MOTION
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