[CP2K:4363] Enquiry about Parameter Setting!

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Mar 29 15:46:35 CET 2013


Hi

according to the output, you have an odd number of electrons
in your system. If this is correct, you need to specify the
LSD option (see input manual), if not please check your
atomic coordinates.

In general, if you are a new user, you should start with a
simple system and a simple simulation (like energy optimization).
Then do a more complicated simulation with an easy system, and
a simple simulation with a complicated system. If you master those
tasks you can try a complicated simulation for a complicated system.

best regards

Juerg Hutter  

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Kieran 
Sent by: cp... at googlegroups.com
Date: 03/29/2013 09:58AM
Subject: [CP2K:4363] Enquiry about Parameter Setting!

Dear All,

I am a new user of CP2K and currently using the QUICKSTEP to do the ab initio molecular dynamics simulation of twenty hydrogen moclecules bombarding (0.25Angstrom/femtosecond) the oxygen functionalized groups on the surface of reduced Graphene Oxide (rGO); however, I do not have the 'xyz' file after the simulation is done. My output file indicates an error but I cannot figure out what is wrong with my input file. I am not sure whether the problem comes from my parameter setting.

I tried to upload my input file (md.inp) and output file (out-nve) into the attachment but the system popped up with a message, saying 'An error (#340) occurred while communicating with the server'. I do not know how to sort it out so I copy the content of my input and output files and paste them below. Would anyone please give me some suggestions on what the problem is and how to sort it out?

Thank you in advanced!

Kind regards,

Kieran

My input file (md.inp):
&EXT_RESTART
#RESTART_FILE_NAME PROJECT-1.restart 
#RESTART_COUNTERS F
#RESTART_THERMOSTAT F
#RESTART_VEL T
#RESTART_CONSTRAINT F
#RESTART_DEFAULT F
#RESTART_POS T
&END EXT_RESTART

&GLOBAL
  RUN_TYPE MD #GEO_OPT #GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &MD
DISPLACEMENT_TOL  10
    ENSEMBLE NVE
    STEPS 50000
    TIMESTEP 0.1
    TEMPERATURE 300
  #  TEMP_TOL 150.0
    COMVEL_TOL 1.0E-6
#    &BAROSTAT
#      PRESSURE 1
#      TIMECON 1000
#    &END BAROSTAT
  &END MD
   &PRINT
     &RESTART
       &EACH
         MD 1
       &END
     &END
     &RESTART_HISTORY  SILENT
      &EACH
        MD 10
       &END EACH
       ADD_LAST  NO
       COMMON_ITERATION_LEVELS               0
       FILENAME
     &END RESTART_HISTORY
  &TRAJECTORY
   &EACH
     MD 1
   &END EACH
  &END TRAJECTORY
  &VELOCITIES
   &EACH
     MD 1 #500000
   &END EACH
  &END VELOCITIES
 &END PRINT
&END MOTION

&FORCE_EVAL
  &DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
    #  NGRIDS 5
      &RS_GRID
     #  DISTRIBUTION_TYPE REPLICATED
      &END RS_GRID
      CUTOFF 320
      COMMENSURATE
    &END MGRID
    &QS
     EXTRAPOLATION PS
     EXTRAPOLATION_ORDER 3
     EPS_DEFAULT 1.0E-12
     MAP_CONSISTENT
    &END QS
    &SCF
# CHOLESKY OFF 
       EPS_SCF 3.0E-6
    #   MIXING 0.05
        MAX_SCF 80
      SCF_GUESS RESTART 
      &OUTER_SCF
        MAX_SCF 60
        OPTIMIZER DIIS
        STEP_SIZE 0.15
        EPS_SCF 3.0E-6
      &END OUTER_SCF
      &OT T 
       MINIMIZER DIIS
       PRECONDITIONER FULL_ALL
       ENERGY_GAP 0.001
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
       &XC_GRID
       XC_DERIV SPLINE2_smooth
       &END XC_GRID
     &END XC
  &END DFT
  &SUBSYS
    &CELL
   ABC 19.75663 21.387 30 
&END CELL
&COORD
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H     4.202426386    7.718568300   27.900000000 
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H     8.951715460    8.208330600   23.733300000 
H     5.293978536    5.770854210   27.875400000 
H    10.449265740    5.642746080   23.616000000 
H     9.796902808    4.720966380   28.097400000 
H     5.488778612    5.833304250   23.803500000 
H     6.959262350    3.859498020   28.151400000 
H     6.620239094    3.386203710   23.846400000 
H     4.486131162    8.482939680   23.647200000 
H    10.202308240    6.820314300   27.675000000 
C     1.638019706    2.680432710   25.985400000 
C     0.399478452    3.412509720   25.984800000 
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C     2.848704154    3.362036400   25.888800000 
C     6.625770942    2.645358030   25.678800000 
C     5.304251968    3.339152310   25.794900000 
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C    12.746563188    3.496560630   25.919100000 
C     0.392958774    4.840091970   25.938000000 
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C     9.067094004    1.295196720   26.151300000 
C    10.297337486    0.608246280   26.145300000 
C     6.590011496    1.209220980   26.097600000 
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O    14.707998436    7.763694870   27.399000000 
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O    11.189743108    5.129671950   24.003300000 
O     6.110123682    5.221636050   27.666000000 
O     5.540738470    4.825121070   24.007200000 
O    10.454600022    5.260132650   27.603600000 
O     8.262802818    4.995789330   24.653400000 
O     7.698554322    3.257453970   27.885600000 
O     6.975265196    2.566440000   24.273300000 
H    10.068160926   18.445859760   24.387600000 
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H    11.962028602   16.825366770   23.918400000 
H    11.533705514   15.174290370   28.278300000 
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H     9.311680712   14.436438870   23.916900000 
H    14.454323692   12.091782060   27.970500000 
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C     2.925557328   16.246420680   26.087700000 
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C     6.609570530   18.368866560   26.399700000 
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O     4.106606876    9.443857590   23.723700000 
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O     8.362771214   13.263148050   27.953100000 
O     8.536431728   14.197546080   24.470400000 
O     3.341433758   13.739008800   27.595500000 
O    14.236210828   13.909249320   27.642900000 
O     9.860519060   15.553268010   27.760500000 
O     5.947921996   13.724037900   27.659100000 
O    10.946736928   14.224707570   24.483600000 
O    14.510630002   11.175776850   27.588300000 
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C    17.722460464    7.720065390   25.892700000 
C    18.936503534    1.301612820   26.084400000 
C    16.468904194    1.339467810   26.074800000 
C    17.707840580    0.614876250   26.084400000 
C    15.233919128    0.635621640   26.056500000 
H    16.747472254    8.946182100   24.060900000 
H    15.767347328    9.830106810   28.042500000 
H    15.979335646   12.289184070   23.600700000 
C    16.583887606   15.618284490   25.834500000 
C    15.336258316   16.329829980   25.863000000 
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C    17.752490496   17.736666840   25.914600000 
C    16.506836866   18.455483910   25.929300000 
C    18.974238640   18.427680810   26.003100000 
C    16.492216982   19.882852290   26.005200000 
C    15.243007164   20.596108740   26.023800000 
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C    17.829343670   13.466752290   25.677000000 
C    17.832504726   12.028904280   25.758000000 
C    19.071045980   11.300890800   25.721400000 
C    19.012764010    9.850210590   25.731000000 
C    15.425163016   13.499688270   25.744200000 
C    15.402442926   12.046441620   25.502400000 
C    16.651455178   11.343664800   25.866900000 
C    16.593568340    9.886568490   26.241900000 
C    17.824206954    9.151069560   25.853100000 
C    15.408567472    9.185502630   25.489200000 
O    15.783942872    9.119202930   24.086100000 
O    16.668643420    9.708200910   27.673500000 
O    15.233721562   11.814820410   24.014700000 
H     9.878300000   10.693500000   27.999900000 
H     4.106695645    9.443830477    1.159652481 
H     4.106695645    9.443830477    1.900000200 
H     7.169168538   12.390388509    1.900000104 
H     7.403136770   11.688873119    1.900000200 
H     8.262801584    4.995821664    1.159652481 
H     8.262801584    4.995821664    1.900000200 
H     8.536478255   14.197469506    1.900000200 
H     8.796557328   14.740029538    1.470022531 
H     8.903843010    7.263317053    1.900000200 
H     9.333853522    7.865112104    1.900000104 
H    10.337389804   11.897313693    1.900000200 
H    10.337389804   11.897313693    1.159698272 
H    11.875254743    7.592164236    1.900000200 
H    11.875254743    7.592164236    1.159789854 
H    12.855013861   10.528845327    1.900000104 
H    13.347499928    9.977181761    1.900000200 
H    13.219172589   13.478423271    1.900000200 
H    13.734572043   14.009627279    1.900000103 
H    14.487322253    6.851969020    1.900000200 
H    14.917415942    6.250115052    1.900000104 
H     6.940066139    9.364739623    6.900000125 
H     7.624724117    9.644228343    6.900000125 
H    10.946826611   14.224614342    6.900000125 
H    11.296971742   14.316578921    6.254996189 
H    10.215291890    9.474892027    6.900000125 
H    10.470421648    8.779829425    6.900000125 
H    11.189663506    5.129709227    6.900000125 
H    11.534785911    5.019327763    6.254857220 
H    15.233741650   11.814715325    6.900000125 
H    15.814751453   12.273801305    6.900000125 
H     4.826735074   11.740394003    6.900000125 
H     4.577050490   11.478235959    6.254851454 
H     5.268690132    7.298527324    6.900000125 
H     4.535788188    7.197802066    6.900000071 
H    12.680575770   16.193166930    6.900000125 
H    13.274626657   16.635028512    6.900000071 
H     5.540738202    4.825121131    6.900000125 
H     5.540738233    4.825121105    6.160336207 
H    15.783942393    9.119202764    6.900000125 
H    15.783942429    9.119202743    6.159618271
&END COORD

&VELOCITY
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0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3 
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0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3 
0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3 
0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3
0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3 
0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3 
0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3 
0.00000000000      0.00000000000        6.8565433576643748714832653873222E-3
&END VELOCITY

    &KIND C 
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND

    &KIND O
      BASIS_SET   DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND

        &KIND H
      BASIS_SET   DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

My output file:
 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             0
 DBCSR| Use subcommunicators                                                   F
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                            100


  **** **** ******  **  PROGRAM STARTED AT               2013-03-28 05:51:59.689
 ***** ** ***  *** **   PROGRAM STARTED ON                     compute-3-2.local
 **    ****   ******    PROGRAM STARTED BY                                      
 ***** **    ** ** **   PROGRAM PROCESS ID                                  8443
  **** **  *******  **  PROGRAM STARTED IN               /home/songkenan/md-cp2k

 CP2K| version string:                CP2K version 2.2.377 (Development Version)
 CP2K| is freely available from                          http://cp2k.berlios.de/
 CP2K| Program compiled at                          Tue Oct 18 16:59:52 CST 2011
 CP2K| Program compiled on                                    cluster.csrc.ac.cn
 CP2K| Program compiled for                                                intel
 CP2K| Last CVS entry                                                           
 CP2K| Input file name                                                    md.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    PROJECT
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Run type                                                             MD
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                            36
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal                    0             0             0             0
 MEMORY| MemFree                     0             0             0             0
 MEMORY| Buffers                     0             0             0             0
 MEMORY| Cached                      0             0             0             0
 MEMORY| Slab                        0             0             0             0
 MEMORY| SReclaimable                0             0             0             0
 MEMORY| MemLikelyFree               0             0             0             0

 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.
 GENERATE|  Number of Bonds generated:                                         0
 GENERATE|  Number of Bends generated:                                         0
 GENERATE|  Number of UB generated:                                            0
 GENERATE|  Number of Torsions generated:                                      0
 GENERATE|  Number of Impropers generated:                                     0
 GENERATE|  Number of 1-4 interactions generated:                              0

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2011)           **
 **                                                                           **
 *******************************************************************************


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys



 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 32
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 35
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 25

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 26

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 27

 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 24



 *******************************************************


 *******************************************************








 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************
 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***
 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***



 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***


 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***
 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 28

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************


            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 29

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 
 CP2K| Abnormal program termination, stopped by process number 30
 CP2K| Abnormal program termination, stopped by process number 33
 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***


 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 34


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***



 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 17


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************


 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 21


 *******************************************************
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 13


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************



 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************



 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

 *** Use the LSD option for an odd number of electrons. ***


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 3

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 7


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***



 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 11

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 9
 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 15
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 2

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 1

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 4
 CP2K| Abnormal program termination, stopped by process number 5
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 8
 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 10
 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 18


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 31

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 14
 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 19
 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 20
 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 22
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 23
 *** Use the LSD option for an odd number of electrons. ***
            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 16

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 0

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 12


 *******************************************************
 *** ERROR in qs_init_subsys (MODULE qs_environment) ***
 *******************************************************

 *** Use the LSD option for an odd number of electrons. ***

 *** Program stopped at line number 856 of MODULE qs_environment ***

 ===== Routine Calling Stack ===== 

            3 qs_init_subsys
            2 quickstep_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 6  
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