convergence problem of EPR calculation

feihu liu liufe... at gmail.com
Mon Jan 9 06:12:21 CET 2017


Dear Marcella

Thanks for your patience and kindly explanations.

I have ecountered other problems, which I can not fix it all by myself:

1. The convergence problem sometimes can be fixed, sometimes not.I have no 
idea what has happened. 
   Can you tell me the reasons in some detail? Like what the error massage 
"tr()<0" means? That would be very helpful!

2. The Guassian basis sets  used in my calculation were taken from the EMSL 
basis set exchange library. 
   Are they compatible with CP2K? 
   
####################################################
   EMSL:(in Gaussian94 format)
   ****
Na     0 
S   7   1.00
      0.219036D+05           0.796012D-03     
      0.328624D+04           0.614434D-02     
      0.748016D+03           0.313507D-01     
      0.211598D+03           0.119245D+00     
      0.684819D+02           0.324337D+00     
      0.242414D+02           0.500000D+00     
      0.890835D+01           0.277280D+00     
S   3   1.00
      0.209903D+02          -0.780809D-01     
      0.200831D+01           0.527383D+00     
      0.637279D+00           0.500000D+00     
S   1   1.00
      0.587726D-01           1.0000000        
S   1   1.00
      0.233057D-01           1.0000000        
P   5   1.00
      0.882297D+03           0.432459D-03     
      0.135738D+03           0.804650D-02     
      0.316045D+02           0.615841D-01     
      0.968275D+01           0.234223D+00     
      0.336969D+01           0.500000D+00     
P   1   1.00
      0.117061D+01           1.0000000        
P   1   1.00
      0.376739D+00           1.0000000        
P   1   1.00
      0.750000D-01           1.0000000        
****
Cl     0 
S   7   1.00
      0.560994D+05           0.739546D-03     
      0.841587D+04           0.571202D-02     
      0.191547D+04           0.292323D-01     
      0.541853D+03           0.112459D+00     
      0.175685D+03           0.314046D+00     
      0.627047D+02           0.500000D+00     
      0.234082D+02           0.301981D+00     
S   3   1.00
      0.522083D+02          -0.898067D-01     
      0.565919D+01           0.573660D+00     
      0.224102D+01           0.500000D+00     
S   1   1.00
      0.456248D+00           1.0000000        
S   1   1.00
      0.159554D+00           1.0000000        
P   5   1.00
      0.282726D+04           0.330198D-03     
      0.434964D+03           0.633287D-02     
      0.102165D+03           0.510518D-01     
      0.321545D+02           0.210174D+00     
      0.116187D+02           0.500000D+00     
P   1   1.00
      0.441005D+01           1.0000000        
P   1   1.00
      0.168514D+01           1.0000000        
P   1   1.00
      0.537066D+00           1.0000000        
P   1   1.00
      0.154770D+00           1.0000000        
D   1   1.00
      0.600000D+00           1.0000000        
****
  
####################################################
   CP2K:
   ****
Na  pcSseg-1
  8
1  0  0   7   1
      0.219036D+05           0.796012D-03     
      0.328624D+04           0.614434D-02     
      0.748016D+03           0.313507D-01     
      0.211598D+03           0.119245D+00     
      0.684819D+02           0.324337D+00     
      0.242414D+02           0.500000D+00     
      0.890835D+01           0.277280D+00     
1  0  0   3   1
      0.209903D+02          -0.780809D-01     
      0.200831D+01           0.527383D+00     
      0.637279D+00           0.500000D+00     
1  0  0   1   1
      0.587726D-01           1.0000000        
1  0  0   1   1
      0.233057D-01           1.0000000        
1  1  1   5   1
      0.882297D+03           0.432459D-03     
      0.135738D+03           0.804650D-02     
      0.316045D+02           0.615841D-01     
      0.968275D+01           0.234223D+00     
      0.336969D+01           0.500000D+00     
1  1  1   1   1
      0.117061D+01           1.0000000        
1  1  1   1   1
      0.376739D+00           1.0000000        
1  1  1   1   1
      0.750000D-01           1.0000000 
    ****
Cl   pcSseg-1
  10
1  0  0   7   1
      0.560994D+05           0.739546D-03     
      0.841587D+04           0.571202D-02     
      0.191547D+04           0.292323D-01     
      0.541853D+03           0.112459D+00     
      0.175685D+03           0.314046D+00     
      0.627047D+02           0.500000D+00     
      0.234082D+02           0.301981D+00     
1  0  0   3   1
      0.522083D+02          -0.898067D-01     
      0.565919D+01           0.573660D+00     
      0.224102D+01           0.500000D+00     
1  0  0   1   1
      0.456248D+00           1.0000000        
1  0  0   1   1
      0.159554D+00           1.0000000        
1  1  1   5   1
      0.282726D+04           0.330198D-03     
      0.434964D+03           0.633287D-02     
      0.102165D+03           0.510518D-01     
      0.321545D+02           0.210174D+00     
      0.116187D+02           0.500000D+00     
1  1  1   1   1
      0.441005D+01           1.0000000        
1  1  1   1   1
      0.168514D+01           1.0000000        
1  1  1   1   1
      0.537066D+00           1.0000000        
1  1  1   1   1
      0.154770D+00           1.0000000        
1  2  2   1   1
      0.600000D+00           1.0000000 
      
####################################################
####################################################

3. When I changed the Keyword "XC_DERIV" from "PW" to "SPLINE3_SMOOTH" and 
set the Keyword "XC_SMOOTH_RHO" to be "SPLINE3", 
   the "gmatrix_so" and "gmatrix_soo" numerial results became very 
different:

The result of the code with keyword "XC_DERIV PW" :

####################################################
G tensor                                                                   
     
 gmatrix_zke
 XX=  -0.0006462559 XY=   0.0000000000 XZ=   0.0000000000
 YX=   0.0000000000 YY=  -0.0006462559 YZ=   0.0000000000
 ZX=   0.0000000000 ZY=   0.0000000000 ZZ=  -0.0006462559
 gmatrix_so
 XX=   0.0167865861 XY=   0.0013125477 XZ=  -0.0002725164
 YX=   0.0013335361 YY=   0.0954078621 YZ=  -0.0004370711
 ZX=  -0.0000138193 ZY=  -0.0004878867 ZZ=  -0.5337450957
 gmatrix_soo
 XX=  -0.0019441017 XY=   0.0000042103 XZ=  -0.0000001610
 YX=   0.0000189745 YY=  -0.0005102328 YZ=  -0.0000072659
 ZX=  -0.0000004234 ZY=  -0.0000017359 ZZ=  -0.0082253502
 gmatrix_total
 XX=   2.0165155328 XY=   0.0013167581 XZ=  -0.0002726774
 YX=   0.0013525106 YY=   2.0965706778 YZ=  -0.0004443370
 ZX=  -0.0000142426 ZY=  -0.0004896226 ZZ=   1.4597026025
 gtensor_total
 XX=   2.0165155328 XY=   0.0013346344 XZ=  -0.0001434600
 YX=   0.0013346344 YY=   2.0965706778 YZ=  -0.0004669798
 ZX=  -0.0001434600 ZY=  -0.0004669798 ZZ=   1.4597026025
 delta_g principal values in ppm
    -542617.081 X=   0.0002558885 Y=   0.0007327073 Z=   0.9999996988
      14174.017 X=   0.9998610842 Y=  -0.0166659190 Z=  -0.0002436417
      94273.963 X=   0.0166657355 Y=   0.9998608455 Z=  -0.0007368701

####################################################

The result of the code with keyword "XC_DERIV SPLINE3_SMOOTH" and 
"XC_SMOOTH_RHO" to "SPLINE3":

####################################################
G tensor                                                                   
     
 gmatrix_zke
 XX=  -0.0006449787 XY=   0.0000000000 XZ=   0.0000000000
 YX=   0.0000000000 YY=  -0.0006449787 YZ=   0.0000000000
 ZX=   0.0000000000 ZY=   0.0000000000 ZZ=  -0.0006449787
 gmatrix_so
 XX=  -0.0038638400 XY=  -0.0056517380 XZ=  -0.0110404769
 YX=   0.0008011139 YY=   0.0830525555 YZ=  -0.0210224862
 ZX=  -0.0008832411 ZY=  -0.0332392956 ZZ= -42.4640419140
 gmatrix_soo
 XX=  -0.0021564411 XY=   0.0000141640 XZ=   0.0000044636
 YX=   0.0000222413 YY=  -0.0005084349 YZ=  -0.0005802508
 ZX=  -0.0000115884 ZY=  -0.0001023809 ZZ=  -0.4934013012
 gmatrix_total
 XX=   1.9956540447 XY=  -0.0056375740 XZ=  -0.0110360132
 YX=   0.0008233552 YY=   2.0842184463 YZ=  -0.0216027369
 ZX=  -0.0008948295 ZY=  -0.0333416765 ZZ= -40.9557688894
 gtensor_total
 XX=   1.9956540447 XY=  -0.0024071094 XZ=  -0.0059654214
 YX=  -0.0024071094 YY=   2.0842184463 YZ=  -0.0274722067
 ZX=  -0.0059654214 ZY=  -0.0274722067 ZZ= -40.9557688894
 delta_g principal values in ppm
  -42958106.558 X=   0.0001389233 Y=   0.0006383023 Z=   0.9999997866
      -6729.587 X=   0.9996326859 Y=   0.0271010869 Z=  -0.0001561710
      81981.834 X=  -0.0271011808 Y=   0.9996324943 Z=  -0.0006343029
      ####################################################

Kind regards
Feihu      
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