Br and I basis set
David T
amazing... at gmail.com
Wed Dec 7 14:19:04 UTC 2011
for Br I found theese:
Br DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7
1
2 0 2 4 2 2 1
1.737392738120 0.698849040883 -0.027829541950 0.408222406946
0.104199804352 0.735355883214
0.995743043074 -0.178219675950 0.121124053665 -0.559269850657
-0.028681992792 -2.354878683630
0.337588776628 -1.701043348622 -2.197717138458 -1.220407791913
-0.996384166266 -2.891234672063
0.115887043391 -0.358131187327 1.946344639416 -0.708522727592
3.770311426725 -0.59250710744
Br GTH-PBE-q7
2 5
0.50000000 0
3
0.43803892 3 6.07855632 0.33049817 -1.23838226
-2.44090020 3.19748924
-2.53792841
0.45313561 2 2.45930381 0.52275313
-0.61852985
0.56771383 1 0.55926645
for Iodine it seems nothing is available. Thus I am trying to optimize
by my self but I have some difficult. I've started from the input
found here:
http://groups.google.com/group/cp2k/browse_thread/thread/434e6ce5db44dd25/b43ffaf49cc16e42?lnk=gst&q=basis+set#b43ffaf49cc16e42
&ATOM
NAME F
RPRB 2.721
PPOT
OPTI 1.0D-8
ZVAL 9
ZEFF 7
LMAX 1
OCCU
1 2
1 5
MIXI 0.2
CONV 1.0D-14
ITER 200
IPPN 100
XCFN PADE
&END
&BASIS
GAUS
6
15.4309642052 6.5711763684 2.6219969372
1.0693496460
0.4217042136 0.1640150222
1 2 3 4 5 6
6
15.4309642052 6.5711763684 2.6219969372
1.0693496460
0.4217042136 0.1640150222
1 2 3 4 5 6
&END
&POTENTIAL
GOEDECKER
2 LMAX
.218524651 RC
2 -21.307361120 3.072869420 #C C1 C2
.195567211 1 23.584942110 H(s) 11
.174268317 0 H(p) no projector
&END
but it doesn't work. It pushes out a lot of error so I am a bit lost.
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword NAME in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword RPRB in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword PPOT in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword OPTI in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword ZVAL in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword ZEFF in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword LMAX in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword OCCU in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword 1 in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword 1 in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword MIXI in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword CONV in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword ITER in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword IPPN in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
found ***
*** an unknown keyword XCFN in section
ATOM ***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
***
*** unknown subsection BASIS of section __ROOT__
***
*
*
*** 14:16:53 ERRORL2 in input_parsing:section_vals_parse err=-300
***
*** unknown subsection POTENTIAL of section __ROOT__
***
*
Looking for words in the input similar to the unknown:
'POTENTIAL'
keyword POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%RELATIVISTIC
subsection POTENTIAL in section %__ROOT__%FORCE_EVAL%QMMM%PRINT
keyword POTENTIAL in section %__ROOT__%FORCE_EVAL%SUBSYS%KIND
subsection POTENTIAL in section %__ROOT__%FORCE_EVAL%SUBSYS%KIND
keyword POTENTIAL in section %__ROOT__%FORCE_EVAL%SUBSYS%PRINT
%KINDS
subsection POTENTIAL in section %__ROOT__%ATOM%PRINT
subsection POTENTIAL in section %__ROOT__%ATOM
enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC
%VDW_POTENTIAL for keyword POTENTIAL_TYPE
enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC
%VDW_POTENTIAL for keyword DISPERSION_FUNCTIONAL
subsection PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT
%XC%VDW_POTENTIAL
enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%XC
%VDW_POTENTIAL for keyword POTENTIAL_TYPE
enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%XC
%VDW_POTENTIAL for keyword DISPERSION_FUNCTIONAL
subsection PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%DFT%XC
%VDW_POTENTIAL
enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%PROPERTIES
%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL for keyword POTENTIAL_TYPE
enum PAIR_POTENTIAL in section %__ROOT__%FORCE_EVAL%PROPERTIES
%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL for keyword
DISPERSION_FUNCTIONAL
CP2K failed to parse the input file.
A full description of the input for this CP2K version
can be generated using:
cp2k.sopt --html-manual
The manual for the latest version of CP2K is online
available:
http://cp2k.berlios.de/manual
If this input was an input of a previous version
of CP2K, you can try to convert it with --permissive-
echo.
However, this will just ignore the unknown keywords ...
CP2K| Abnormal program termination, stopped by process number 0
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