convergence problem of EPR calculation

feihu liu liufe... at gmail.com
Fri Feb 24 05:51:15 UTC 2017


Thank you very much! I will try your suggestions.

Best regards,
Feihu

在 2017年1月20日星期五 UTC+8下午5:15:17,Marcella Iannuzzi写道:
>
>
> 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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