Would't it be much easier you'd also pasted also the error ?.
BTW I'm counting 71 atoms, not 72.
Regars,
R.
On 08/02/2013 10:45 AM, Sheetal Sharma wrote:
Dear users,
will u plese tell me the mistake in the .fdf file pasted below as there is some
issue regarding the lattice parameter and the coordinates..and program is not
running.
Thanking u .
##################################
SystemName fullerene
SystemLabel fullerene
NumberOfAtoms 72
NumberOfSpecies 1
WriteCoorXmol T
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.15
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
LatticeConstant 30 Ang
%block LatticeVectors
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.00000
%endblock LatticeVectors
MeshCutoff 150.0 Ry
XC.functional GGA
XC.authors PBE
MaxSCFIterations 10
DM.UseSaveDM T
DM.MixingWeight 0.03
SolutionMethod Diagon
LongOutput .true.
MD.TypeOfRun CG
MD.MaxCGDispl 0.050 Ang # Maximum atomic displacement
MD.NumCGsteps 500
MD.UseSaveXV T
MD.UseSaveCG T
ElectronicTemprature 0.0K
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
-3.241560 1.541170 -1.771430 1
-3.576720 0.207940 -1.781040 1
-0.692820 -2.685880 -2.436220 1
1.036840 -0.989160 -2.878940 1
-0.367260 -1.388410 -2.880910 1
-1.415360 -0.372140 -2.873160 1
2.676180 0.789100 -2.412850 1
1.392400 0.426700 -2.868520 1
0.344270 1.442860 -2.860450 1
-1.059610 1.043420 -2.862970 1
-2.017830 1.969540 -2.402450 1
1.995420 -1.921420 -2.432390 1
-4.171770 0.303040 0.589520 1
-3.817980 1.709310 0.599820 1
-4.161770 -0.414790 -0.605340 1
-3.465610 2.351780 -0.585510 1
-2.455580 3.392420 -0.577520 1
-3.002840 1.940950 1.781070 1
-2.045560 2.927570 1.788670 1
-1.831580 3.756850 0.614700 1
-0.309090 3.577180 -1.756420 1
-1.631330 3.201220 -1.759010 1
0.669730 2.734160 -2.397330 1
-3.391570 -2.440820 0.570110 1
-3.191320 -1.623720 1.755350 1
-3.764940 -1.809710 -0.615210 1
-3.567050 -0.301450 1.764760 1
-2.718870 0.672930 2.405890 1
-0.197890 -3.568550 1.740870 1
-2.350420 -3.450440 0.562800 1
-1.531240 -3.233600 1.743690 1
2.026910 -2.936220 1.744180 1
0.755340 -2.695810 2.380690 1
2.984580 -1.950000 1.750800 1
-0.773220 2.678750 2.421040 1
-0.407500 1.391940 2.864960 1
-1.424200 0.344330 2.857050 1
-1.025090 -1.059400 2.846610 1
-1.954810 -2.014300 2.386400 1
1.008400 1.036010 2.861750 1
1.407500 -0.367970 2.851050 1
0.390650 -1.415410 2.843650 1
2.701740 -0.690830 2.394400 1
0.416640 -4.146240 0.557110 1
-0.309760 -4.149680 -0.632460 1
-1.716320 -3.795750 -0.629480 1
-1.956590 -2.973440 -1.803380 1
-2.943730 -2.016460 -1.796460 1
1.811580 -3.749670 0.559050 1
0.286640 -3.538050 -1.808320 1
1.609120 -3.162070 -1.806490 1
2.434630 -3.369420 -0.628420 1
3.173480 1.615090 1.776900 1
3.549310 0.292670 1.766660 1
4.152110 -0.295600 0.582060 1
3.798230 -1.702040 0.572240 1
3.444330 -2.328200 -0.621680 1
0.179370 3.560530 1.792730 1
1.512880 3.225450 1.789730 1
1.937690 1.997280 2.414850 1
1.694760 3.819210 -0.575930 1
0.288380 4.172940 -0.572720 1
-0.436690 4.153880 0.617300 1
2.330470 3.458140 0.610820 1
3.742820 1.833740 -0.591840 1
2.920720 2.056580 -1.769350 1
1.933760 3.013490 -1.761680 1
3.371630 2.448620 0.602720 1
3.219250 -1.501290 -1.795440 1
4.140100 0.438940 -0.602370 1
3.554310 -0.167850 -1.786010 1
%endblock AtomicCoordinatesAndAtomicSpecies
WriteCoorXmol T
WriteForces T
SpinPolarized T
MD.MaxForceTol 0.01 eV/Ang
