Constructing a force field for the H2O molecule

[Shengjie Wang]

Dear all
     I was testing the example of the online-tutorial ,when a segmentation 
fault occurred.
     The error bar is :
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        
Source             
cp2k.popt          00000000006F1067  Unknown               Unknown  Unknown
cp2k.popt          00000000006F2E0A  Unknown               Unknown  Unknown
cp2k.popt          00000000013E72D1  Unknown               Unknown  Unknown
cp2k.popt          00000000013EE0B9  Unknown               Unknown  Unknown
cp2k.popt          000000000080816D  Unknown               Unknown  Unknown
cp2k.popt          00000000004657FC  Unknown               Unknown  Unknown
cp2k.popt          000000000042A2C6  Unknown               Unknown  Unknown
cp2k.popt          00000000004293A1  Unknown               Unknown  Unknown
cp2k.popt          0000000000425557  Unknown               Unknown  Unknown
cp2k.popt          000000000042442C  Unknown               Unknown  Unknown
libc.so.6          000000351101ECDD  Unknown               Unknown  Unknown
cp2k.popt          0000000000424329  Unknown               Unknown  Unknown
     It is a calculation of  a geometry optimization of a H2O molecule 
using density functional theory with the BLYP exchange-correlation 
functional. The input file displays below.
&GLOBAL
  PROJECT RUN-1H2O-GOPT          
  RUN_TYPE GEO_OPT           
  PRINT_LEVEL LOW           
&END GLOBAL

&FORCE_EVAL
  METHOD QuickStep
  &DFT                     
    BASIS_SET_FILE_NAME my_path/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME my_path/GTH_POTENTIALS
    &MGRID
      CUTOFF 250          
    &END MGRID  
    &SCF                     
      EPS_SCF 1.0E-6      
    &END SCF
    &XC                 
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID        
        XC_DERIV       SPLINE2_smooth
        XC_SMOOTH_RHO  NN10
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL                  
      ABC [angstrom] 15 15 15
    &END CELL
    &COORD                   
      O  0 0 0
      H  0.7 0.7 0
      H -0.7 0.7 0
    &END COORD
    &KIND H                  
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

The BASIS_SET part:
H TZVP-GTH
  2
  1  0  0  5  3
       10.8827241585  -0.0167058885   0.0000000000   0.0000000000
        3.0968750876  -0.0627538300   0.0000000000   0.0000000000
        0.9874518162  -0.1917521975   0.0000000000   0.0000000000
        0.3450687533  -0.4173635232   1.0000000000   0.0000000000
        0.1492693554  -0.4270508887   0.0000000000   1.0000000000
  2  1  1  1  1
        0.7270000000   1.0000000000

O TZVP-GTH
  2
  2  0  1  5  3  3
       10.2674419938   0.0989598460   0.0000000000   0.0000000000  
-0.0595856940   0.0000000000   0.0000000000
        3.7480495696   0.1041178339   0.0000000000   0.0000000000  
-0.1875649045   0.0000000000   0.0000000000
        1.3308337704  -0.3808255700   0.0000000000   0.0000000000  
-0.3700707718   0.0000000000   0.0000000000
        0.4556802254  -0.6232449802   1.0000000000   0.0000000000  
-0.4204922615   1.0000000000   0.0000000000
        0.1462920596  -0.1677863491   0.0000000000   1.0000000000  
-0.2313901687   0.0000000000   1.0000000000
  3  2  2  1  1
        1.1850000000   1.0000000000

 The POTENTIAL part:
H GTH-BLYP-q1
    1
     0.20000000    2    -4.19596147     0.73049821
    0

O GTH-BLYP-q6
    2    4
     0.24342026    2   -16.99189235     2.56614206
    2
     0.22083140    1    18.38885102
     0.21720070    0
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