WARNING in dbcsr
xujroman
leit... at matcalc.de
Wed Apr 14 08:24:56 UTC 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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