convergence problem of EPR calculation
feihu liu
liufe... at gmail.com
Mon Jan 9 05:12:21 UTC 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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