section SCREENING is required
Pablo M. De Biase
pablod... at gmail.com
Fri Nov 5 21:01:14 UTC 2010
Hello, I was trying to run my first cp2k calculation but I got this error
that I don't understand. What is screening? Why should I use this section if
nobody explicitly use it?
This is the output error:
-------------------------------------------------------------------------------------------------------------------
*** 09:56:41 ERRORL2 in input_section_types:section_vals_val_get
***
*** processor 0 err=-300 section SCREENING is required, and needed
***
*** but was not found
***
*
===== Routine Calling Stack =====
3 hfx_create
2 quickstep_create_force_env
1 CP2K
CP2K| section SCREENING is required, and needed but was not found
CP2K| Abnormal program termination, stopped by process number: 0
CP2K| section SCREENING is required, and needed but was not found
CP2K| Abnormal program termination, stopped by process number 1
[node001:13249] 3 more processes have sent help message help-mpi-api.txt /
mpi-abort
[node001:13249] Set MCA parameter "orte_base_help_aggregate" to 0 to see all
help / error messages
---------------------------------------------------------------------------------------------------------------------
Here is my input file:
-------------------------------------------------------------------------------------------------------------------
&FORCE_EVAL
METHOD Quickstep
&DFT
CHARGE 0
MULTIPLICITY 1
BASIS_SET_FILE_NAME /cp2k/tests/QS/GTH_BASIS_SETS
POTENTIAL_FILE_NAME /cp2k/tests/QS/GTH_POTENTIALS
&QS
METHOD GPW
&END QS
&PRINT
&END PRINT
&SCF
SCF_GUESS RESTART
&PRINT
&RESTART
FILENAME=cp2k.restart
&EACH
QS_SCF 2
&END
&END
&END
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 20.000 20.000 20.000
PERIODIC XYZ
&END CELL
&COORD
C 5.496030 6.498640 2.423850
H 6.128080 7.242570 2.072940
C 4.132780 6.694390 2.673640
C 3.347140 5.604300 3.139680
C 3.899100 4.408700 3.467060
C 5.292940 4.208120 3.378100
C 5.973580 5.314260 2.871690
N 3.543740 7.896450 2.284110
H 2.302990 5.612240 3.307130
H 3.254200 3.621870 3.746590
C 5.960980 3.038380 3.799240
O 7.309000 5.341300 2.802650
C 7.975360 4.255030 3.272800
C 7.401540 3.081380 3.775050
C 5.186260 2.016130 4.532740
O 9.408020 4.291230 3.301730
H 8.188880 2.319090 4.147150
C 4.351710 9.116860 2.112760
C 2.221370 8.242150 2.878900
H 1.705730 9.065660 2.398550
H 1.568600 7.468050 2.903130
H 2.340000 8.430700 3.945610
H 4.851860 9.501100 3.009240
H 5.159960 9.048070 1.369720
H 3.798010 9.942260 1.719760
F 4.217760 1.519430 3.837250
F 5.974580 1.034370 5.017870
F 4.738800 2.621360 5.606900
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND N
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND F
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT_NAME Coumarin
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
ECHO_INPUT
&END GLOBAL
-------------------------------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20101105/f8374ac3/attachment.htm>
More information about the CP2K-user
mailing list