WARNING in dbcsr

xujroman leit... at matcalc.de
Wed Apr 14 10:24:56 CEST 2010


Hello,

recently I have started a very simple calculation for an F-ion.

Input file:

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    UKS .TRUE.
    CHARGE -1
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MULTIPOLE
      &MULTIPOLE
        ANALYTICAL_GTERM .TRUE.
        RCUT 8.0
      &END MULTIPOLE
    &END POISSON
    &MGRID
      CUTOFF 1000
      REL_CUTOFF 100
    &END MGRID
    &QS
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 500
      &OT
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      ! &HF
      !   &SCREENING
      !   &END SCREENING
      ! &END HF
    &END XC
  &END DFT
  &SUBSYS
    &CELL
       PERIODIC NONE
         A 20 0 0
         B 0 20 0
         C 0 0 20
    &END CELL
    &COORD
  F         0.1805670913        0.4118538010        0.4402308503
    &END COORD
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT SINGLE-C2F6
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
  TRACE_MASTER .TRUE.
&END GLOBAL
&MOTION
  &GEO_OPT
  OPTIMIZER CG
   &CG
     &LINE_SEARCH
       TYPE 2PNT
     &END LINE_SEARCH
   &END CG
  &END GEO_OPT
&END MOTION

The calculation seems to finish with reasonable results. However, the
following WARNINGS occur
in the log-file:


  Total charge density (g-space):
-0.9999999999
  Decoupling Energy:
0.0370038659
     5 OT CG       0.17E+00  236.5     0.00000073       -24.2413649368
-1.63E-08

  *** SCF run converged in     5 steps ***


  Total electronic density (r-space):          -7.9999999998
0.0000000002
  Total core charge density (r-space):          6.9999999999
-0.0000000001
  Total charge density (r-space):
-0.9999999999
  Total charge density (g-space):
-0.9999999999

  Overlap energy of the core charge distribution:
0.00000000000000
  Self energy of the core charge distribution:
-64.31243272236284
  Core Hamiltonian energy:
18.22101644709051
  Hartree energy:
26.74011699788865
  Exchange-correlation energy:
-4.89006565937856

  Total energy:
-24.24136493676225

  Integrated absolute spin density  :
0.0000000000
  Ideal and single determinant S**2 :
0.00000   0.00000

 *** 5328.840 WARNING in dbcsr_from_sm err=100   Range of row
distribution  ***
 *** not equal to processor
rows                                            ***

 *** 5328.840 WARNING in dbcsr_from_sm err=100   Range of col
distribution  ***
 *** not equal to processor
cols                                            ***

 *** 5328.840 WARNING in dbcsr_from_sm err=100   Range of row
distribution  ***
 *** not equal to processor
rows                                            ***

 *** 5328.840 WARNING in dbcsr_from_sm err=100   Range of col
distribution  ***
 *** not equal to processor
cols                                            ***

 *** 5328.841 WARNING in dbcsr_from_sm err=100   Range of row
distribution  ***
 *** not equal to processor
rows                                            ***

 *** 5328.841 WARNING in dbcsr_from_sm err=100   Range of col
distribution  ***
 *** not equal to processor
cols                                            ***
   Mulliken charges : iteration level:
1_16
  Atom     |    Charge | Spin diff charge

     1  F    -1.000000   -0.000000
  Total      -1.000000


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-24.241364936762249



How critical are these warnings. Can I trust the obtained results?

Sincerely yours,
Roman



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