I am interested in study the water adsorption in the chalcopirite surface
(CuFeS2). So, previosly, I developed pseudopotential and basis set to study the
surface of this mineral. In sequence I developed pseudopotetials and basis set
for H and O and tested them reproducing bond, angle and vibrations frequency in
water molecule. I am able to do all of this calculations perfectly, however,
when I put the water molecule on the chalcopyrite surface I cannot do the
calculation. Below I put the fdf file and the output.
If I remove the H atom the calculation is done correctly. I am realy confuse,
because I have used this pseudopotential and basis for other calculations and
it
have worked very well. Is it one problem in the H pseudopotential?
Thanks in advance,
Guilherme
SystemName Calcopirita (100) # Descriptive name of the system
SystemLabel zCuFeS2 # Short name for naming files
# Output options
WriteCoorStep true # Escreve as coordenadas
#WriteKbands true
#WriteEigenvalues true # Escreve os autovalores
WriteBands true # Escreve os autovalores para ler com
pos-processo
WriteMDhistory true
WriteMDXmol true
WriteMullikenPop 1 # Escreve a populacao de Mulliken
#
# restart
# Species and atoms
NumberOfSpecies 4
NumberOfAtoms 67
%block ChemicalSpeciesLabel
1 26 Fe
2 16 S
3 29 Cu
4 1 H
5 8 O
%endblock ChemicalSpeciesLabel
# Basis
User.Basis true
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized true # Logical parameters are: yes or no
FixSpin
TotalSpin 0.0
MeshCutoff 350. Ry # Mesh cutoff. real space mesh
MaxSCFIterations 500 # Maximum number of SCF iter
DM.MixingWeight 0.05 # New DM amount for next SCF cycle
# between input and output DM
DM.NumberPulay 8
SolutionMethod Diagon # OrderN or Diagon
ElectronicTemperature 300 K # Temp. for Fermi smearing
# MD options
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 100 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
#MD.VariableCell True # Varia a célula unitaria
# Atomic coordinates
AtomicCoordinatesFormat ANG
%block AtomicCoordinatesAndAtomicSpecies
-0.002054 -0.002932 9.989195 3 Cu 1
2.629906 2.629301 9.961727 1 Fe 2
5.274948 -0.002932 9.989195 3 Cu 3
7.906909 2.629301 9.961727 1 Fe 4
-0.002054 5.274071 9.989195 3 Cu 5
2.629907 7.906303 9.961727 1 Fe 6
5.274948 5.274071 9.989195 3 Cu 7
7.906909 7.906303 9.961727 1 Fe 8
1.328226 1.316238 11.012339 2 S 9
3.931400 3.953085 10.996658 2 S 10
-0.008737 2.636637 12.353278 3 Cu 11
2.621016 -0.019162 12.336268 1 Fe 12
3.902854 1.285519 13.606571 2 S 13
1.338854 3.974531 13.625290 2 S 14
2.636672 2.636457 14.984971 3 Cu 15
-0.012607 0.000556 14.850706 1 Fe 16
4.054258 4.026349 16.202518 2 S 17
1.213954 1.240546 16.197450 2 S 18
2.635802 -0.000521 17.596929 3 Cu 19
-0.007020 2.633493 17.470747 1 Fe 20
1.794697 3.376264 18.581808 2 S 21
3.466582 1.895168 18.587295 2 S 22
6.604780 1.316721 11.012225 2 S 23
9.208792 3.952814 10.996430 2 S 24
5.267952 2.636761 12.353577 3 Cu 25
7.897552 -0.018379 12.336489 1 Fe 26
9.180270 1.285544 13.607069 2 S 27
6.615513 3.975681 13.625114 2 S 28
7.912965 2.636074 14.984806 3 Cu 29
5.264125 0.000917 14.849984 1 Fe 30
9.328661 4.028766 16.199423 2 S 31
6.491415 1.239911 16.197526 2 S 32
7.912150 -0.000500 17.596042 3 Cu 33
5.270989 2.630620 17.473318 1 Fe 34
7.072537 3.376659 18.582751 2 S 35
8.745927 1.895646 18.584227 2 S 36
1.328012 6.593242 11.012086 2 S 37
3.932286 9.229244 10.996482 2 S 38
-0.008599 7.913525 12.353201 3 Cu 39
2.620238 5.257708 12.336376 1 Fe 40
3.902517 6.563029 13.606432 2 S 41
1.339416 9.250773 13.624235 2 S 42
2.635736 7.913091 14.984819 3 Cu 43
-0.013384 5.278126 14.850130 1 Fe 44
4.051780 9.306079 16.198903 2 S 45
1.214140 6.517494 16.198521 2 S 46
2.636263 5.276497 17.595973 3 Cu 47
-0.005633 7.911583 17.470882 1 Fe 48
1.795506 8.653869 18.581826 2 S 49
3.470186 7.172859 18.582927 2 S 50
6.604842 6.593254 11.012337 2 S 51
9.208550 9.229727 10.996359 2 S 52
5.268435 7.913543 12.353318 3 Cu 53
7.897825 5.258380 12.336650 1 Fe 54
9.180022 6.563167 13.606632 2 S 55
6.616804 9.251685 13.624400 2 S 56
7.913049 7.913436 14.984914 3 Cu 57
5.261717 5.277194 14.851716 1 Fe 58
9.328451 9.306458 16.199519 2 S 59
6.491112 6.517318 16.197899 2 S 60
7.913071 5.276801 17.596523 3 Cu 61
5.270603 7.911650 17.471089 1 Fe 62
7.072070 8.653831 18.581626 2 S 63
8.747080 7.173062 18.582451 2 S 64
5.525687 1.088355 19.256864 5 O 65
6.446677 0.885029 19.370598 4 H 66
5.184575 1.470376 20.056991 4 H 67
%endblock AtomicCoordinatesAndAtomicSpecies
%Block GeometryConstraints
position from 1 to 8 1.0 0.0 0.0
position from 1 to 8 0.0 1.0 0.0
position from 1 to 8 0.0 0.0 1.0
%EndBlock GeometryConstraints
LatticeConstant 1.0 Ang
%block LatticeVectors
10.554 0.0 0.0
0.0 10.554 0.0
0.0 0.0 30.447
%endblock LatticeVectors
%block Kgrid_Monkhorst_Pack
2 0 0 0.5
0 2 0 0.5
0 0 1 0.5
%endblock Kgrid_Monkhorst_Pack
# Antiferromagnetismo
DM.InitSpinAF True
%block DM.InitSpin
12 -
20 -
40 -
26 -
34 -
48 -
54 -
62 -
%endblock DM.InitSpin
---------------------------------------------------OUTPUT-------------------------------------------------------
.......************************** End of input data file
*****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: Calcopirita (100
reinit: -----------------------------------------------------------------------
reinit: System Label: zCuFeS2
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Reading PAOs and KBs from ascii files...
Species number: 1 Label: Fe Atomic number: 26
Species number: 2 Label: S Atomic number: 16
Species number: 3 Label: Cu Atomic number: 29
Species number: 4 Label: H Atomic number: 1
Wrong specnum in Chemical_species_label
Stopping Program from Node: 0
rank 0 in job 34 dftm53_53777 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
