SCCS Continuum solvation model

Satish Kumar satis... at gmail.com
Sat Mar 14 22:02:42 UTC 2015


Thank you Matthias, I now use the method and FATTEBERT-GYGI works but even 
for just a water molecule in a cell, the calculation runs forever and does 
not converge. I first restarted calculation from wavefunction of gas phase 
calculation, then tried all the tags with the default values in SCCS 
section. Finally I increased EPS_SCF within SCCS to 1.0E-04 thinking it may 
improve convergence. But none of them helped. I am attaching the result of 
grep-ing "OT CG" from the output file. Till EPS_SCF reaches 1.0E-04, the 
convergence is fine but I think when the SCCS loop begins (I don't actually 
find any explicit mention with "Print medium" about when SCF loops 
corresponding to SCCS begins), the convergence is very oscillating. Is 
there anything I can do to improve convergence with SCCS.


grep "OT CG" output:

 OT CG       0.64E-01    1.2     0.38492654       -16.5223537330 -1.65E+01
     4 OT CG       0.47E-01    1.4     0.33467993       -16.8712267043 
-3.49E-01
     7 OT CG       0.37E-01    1.4     0.18362126       -17.1265030091 
-2.55E-01
    10 OT CG       0.31E-01    1.4     0.06956912       -17.1886589747 
-6.22E-02
    13 OT CG       0.74E-01    1.3     0.04840266       -17.2094960351 
-2.08E-02
    16 OT CG       0.72E-01    1.4     0.01997461       -17.2194004920 
-9.90E-03
    19 OT CG       0.40E-01    1.4     0.01155289       -17.2203057880 
-9.05E-04
    22 OT CG       0.87E-01    1.4     0.00522995       -17.2209729877 
-6.67E-04
    25 OT CG       0.61E-01    1.4     0.00301797       -17.2210686037 
-9.56E-05
    28 OT CG       0.51E-01    1.4     0.00192432       -17.2210954837 
-2.69E-05
    31 OT CG       0.58E-01    1.4     0.00085921       -17.2211078888 
-1.24E-05
    34 OT CG       0.72E-01    1.5     0.00045713       -17.2211109595 
-3.07E-06                 #I think beyond this SCCS starts
    37 OT CG       0.12E+00   10.5     0.03513936       -16.9374989979 
 2.84E-01
    40 OT CG       0.19E+00   12.8     0.53438787       -13.0284958890 
 3.91E+00
    43 OT CG       0.15E+00   12.6     0.18217280       -16.4652852134 
-3.44E+00
    46 OT CG       0.71E-01   11.4     0.07232781       -16.6107052961 
-1.45E-01
    49 OT CG       0.67E-01   11.0     0.02449012       -16.6312618955 
-2.06E-02
    52 OT CG       0.11E+00    9.7     0.00857426       -16.6349458760 
-3.68E-03
    55 OT CG       0.48E+00    9.4     0.01771721       -16.6370477486 
-2.10E-03
    58 OT CG       0.12E+01   11.8     0.06495594       -16.6625230341 
-2.55E-02
    61 OT CG       0.10E-01   13.1     0.05789947       -16.6669359830 
-4.41E-03
    64 OT CG       0.45E-01   11.0     0.03152062       -16.6795843687 
-1.26E-02
    67 OT CG       0.12E+00    9.9     0.01221376       -16.6858425676 
-6.26E-03
    70 OT CG       0.17E+00    9.6     0.01215730       -16.6872572020 
-1.41E-03
    73 OT CG       0.53E+00   11.9     0.03221792       -16.6915824133 
-4.33E-03
    76 OT CG       0.16E+00   10.5     0.04503294       -16.7005483657 
-8.97E-03
    79 OT CG       0.65E+00   15.5     0.19838443       -16.6988538474 
 1.69E-03
    82 OT CG       0.10E+01   13.5     0.69320124       -11.0634009652 
 5.64E+00
    85 OT CG       0.78E+00   34.4     0.57682957       -11.1232371185 
-5.98E-02
    88 OT CG       0.53E+00   34.2     0.66048561       -10.3342895296 
 7.89E-01
    91 OT CG       0.34E+00   12.4     0.41865566       -15.7784514964 
-5.44E+00
    94 OT CG       0.10E+00   34.0     0.29143613       -13.0784219668 
 2.70E+00
    97 OT CG       0.88E-01   12.5     0.24158684       -16.5534274750 
-3.48E+00
   100 OT CG       0.47E-01   12.2     0.05092026       -16.7441647536 
-1.91E-01
     1 OT CG       0.64E-01   21.9     0.28419623       -16.7524473550 
-8.28E-03
     4 OT CG       0.58E-01   10.5     0.18454413       -17.0578460723 
-3.05E-01
     7 OT CG       0.18E-01    9.4     0.14071768       -17.1058023331 
-4.80E-02
    10 OT CG       0.11E-01   10.0     0.11841442       -17.1118483343 
-6.05E-03
    13 OT CG       0.89E-04    9.3     0.11828280       -17.1118213718 
 2.70E-05
    16 OT CG       0.14E-03    7.1     0.11807277       -17.1117763182 
 4.51E-05
    19 OT CG       0.11E-05    6.7     0.11807112       -17.1117758246 
 4.94E-07
    22 OT CG       0.18E-05    4.9     0.11806842       -17.1117753439 
 4.81E-07
    25 OT CG       0.29E-05    5.6     0.11806413       -17.1117743931 
 9.51E-07
    28 OT CG       0.47E-05    5.6     0.11805727       -17.1117728613 
 1.53E-06
    31 OT CG       0.75E-05    6.9     0.11804630       -17.1117704080 
 2.45E-06
    34 OT CG       0.12E-04    5.8     0.11802874       -17.1117665058 
 3.90E-06
    37 OT CG       0.19E-04    6.3     0.11800066       -17.1117602075 
 6.30E-06
    40 OT CG       0.31E-04    6.5     0.11795573       -17.1117500820 
 1.01E-05
    43 OT CG       0.49E-04    6.5     0.11788392       -17.1117336756 
 1.64E-05
    46 OT CG       0.78E-04    6.8     0.11776915       -17.1117069099 
 2.68E-05

After 92 optimization steps:

--------  Informations at step =    92 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -17.2378273186
  Real energy change         =        -0.0000433883
  Predicted change in energy =        -0.0000203875
  Scaling factor             =         0.7336561632
  Step size                  =         0.0195987283
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              179.174

  Convergence check :
  Max. step size             =         0.0195987283
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0103012527
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0043764738
  Conv. limit for gradients  =         0.0009725000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0023573863
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

Input file:

&GLOBAL
   PROJECT_NAME 4x4
   RUN_TYPE  GEO_OPT
 &END GLOBAL
 &MOTION
   &GEO_OPT
     OPTIMIZER  BFGS
     MAX_ITER  200
     MAX_FORCE     9.7249999999999995E-04
     STEP_START_VAL  90
   &END GEO_OPT
 &END MOTION
 &FORCE_EVAL
   METHOD  QS
   &DFT
     BASIS_SET_FILE_NAME ./GTH_BASIS_SETS_5-12-10
     POTENTIAL_FILE_NAME ./GTH_POTENTIALS_5-12-10
     WFN_RESTART_FILE_NAME x.wfn
     &SCF
       MAX_SCF  100
       EPS_SCF     1.0000000000000001E-05
       SCF_GUESS  ATOMIC
       &OT  T
         MINIMIZER  CG
         LINESEARCH  3PNT
         PRECONDITIONER  FULL_SINGLE_INVERSE
       &END OT
       &OUTER_SCF  T
         EPS_SCF     1.0000000000000001E-05
         MAX_SCF  20
       &END OUTER_SCF
     &END SCF
     &QS
       EXTRAPOLATION  ASPC
       EXTRAPOLATION_ORDER  3
     &END QS
     &MGRID
       NGRIDS  5
       CUTOFF     4.8000000000000000E+02
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PBE  T
         &END PBE
       &END XC_FUNCTIONAL
     &END XC
     &PRINT
     &END PRINT
     &SCCS  T
       DERIVATIVE_METHOD  FFT
       DIELECTRIC_CONSTANT     7.8400000000000006E+01
       EPS_SCCS     9.9999999999999995E-07
       EPS_SCF     5.0000000000000001E-04
       MAX_ITER  100
       METHOD  FATTEBERT-GYGI
       MIXING     5.9999999999999998E-01
       &FATTEBERT-GYGI
         BETA     1.7000000000000000E+00
         RHO_ZERO     5.9999999999999995E-04
       &END FATTEBERT-GYGI
     &END SCCS
   &END DFT
   &SUBSYS
     &CELL
       A     1.2000000000000000E+01    0.0000000000000000E+00   
 0.0000000000000000E+00
       B     0.0000000000000000E+00    1.3000000000000000E+01   
 0.0000000000000000E+00
       C     0.0000000000000000E+00    0.0000000000000000E+00   
 1.4000000000000000E+01
       MULTIPLE_UNIT_CELL  1 1 1
     &END CELL
     &COORD
O   -7.5733907062610586E-02    8.9770405110133449E-03   
 1.2904624124972142E-01
H    6.5401889552783654E-01   -5.0597734685847906E-01   
 5.1647932522805295E-01
H   -8.1191163881804929E-01   -9.1336870679231297E-02   
 7.6138190132564698E-01
     &END COORD
{

basis and potential data

}
     &TOPOLOGY
       NUMBER_OF_ATOMS  3
       MULTIPLE_UNIT_CELL  1 1 1
     &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL

On Friday, March 13, 2015 at 2:17:54 AM UTC-4, Matthias Krack wrote:
>
> Hi, 
>
> Maybe you requested the calculation of the stress tensor, e.g. you 
> specified the keyword STRESS_TENSOR. 
> The presence of the SCCS method section is not sufficient. Did you select 
> the right method using the METHOD keyword? 
>
> Matthias

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