convergence problem of EPR calculation

Marcella Iannuzzi marci... at gmail.com
Fri Jan 20 10:15:17 CET 2017


Dear feihu liu ,

the convergence problem is due to numerical errors in the conjugate 
gradient algorithm. 
You can try to play with the parameters related to the minimisation 
procedure, 
for example the preconditioner. 

The EMSL basis sets can be used with GAPW, provided that you slightly 
modify 
the format to make it properly readable by cp2k. 

Is the ground state calculation also giving different results by changing 
XC_DERIV and 
XC_SMOOTH_RHO? If yes, first you need to converge at best the GS, before 
starting any linear response.
With a bad GS starting point the LS can give very wrong results.

Kind regards,
Marcella

On Monday, January 9, 2017 at 6:11:39 AM UTC+1, feihu liu wrote:
>
> 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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