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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