send me the psf fileI think fdf seems okI will try it on my system Dr. Arun
Kumar
Assistant Professor
Deptt of Physics
Govt College Banjar
Distt. Kullu
Himachal Pradesh
India
On Monday, 4 May 2015, 9:34, veerpal kaur dhiman <v.veerpa...@gmail.com>
wrote:
I am running this program on hpcc .
Can there also disk space problem on hpcc ?
I think there is no problem in my fdf file
my fdf file is as below:
SystemLabel as2s3
NumberOfAtoms 20
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 33 As
2 16 S
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
11.475000 9.577000 4.256000 90.000000 90.683300 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.264700000 0.191700000 0.862000000 1
0.486800000 0.321200000 0.360700000 1
0.764700000 0.308300000 0.138000000 1
0.986800000 0.178800000 0.639300000 1
0.735300000 0.808300000 0.862000000 1
0.513200000 0.678800000 0.360700000 1
0.235300000 0.691700000 0.138000000 1
0.013200000 0.821200000 0.639300000 1
0.401500000 0.121300000 0.508100000 2
0.347400000 0.397200000 0.360700000 2
0.122300000 0.293500000 0.360700000 2
0.622300000 0.206500000 0.639300000 2
0.847400000 0.102800000 0.639300000 2
0.901500000 0.378700000 0.491900000 2
0.877700000 0.706500000 0.360700000 2
0.652600000 0.602800000 0.360700000 2
0.598500000 0.878700000 0.508100000 2
0.377700000 0.793500000 0.639300000 2
0.152600000 0.897200000 0.639300000 2
0.098500000 0.621300000 0.491900000 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
5 0 0 0.0
0 5 0 0.0
0 0 10 0.0
%endblock kgrid_Monkhorst_Pack
PAO.BasisType split
PAO.BasisSize DZP
SolutionMethod diagon
PAO.SplitNorm 0.150000
PAO.EnergyShift 0.010000 Ry
XC.functional GGA
XC.Authors PBE
MeshCutoff 450.000000 Ry
ElectronicTemperature 25.000000 K
MaxSCFIterations 300
DM.NumberPulay 7
DM.MixingWeight 0.030000
MD.TypeOfRun CG
MD.NumCGsteps 500
MD.MaxCGDispl 0.100000 Ang
MD.MaxForceTol 0.010000 eV/Ang
UseSaveData false
SpinPolarized false
WriteDM true
WriteCoorXmol true
WriteMDhistory true
DM.UseSaveDM true
MD.VariableCell true
Is there any mistake in my fdf file?
Thanks for your kind reply
On Mon, May 4, 2015 at 9:02 AM, Arun Kumar <arun242...@yahoo.com> wrote:
I think there is some problem with your fdf file Dr. Arun Kumar
Assistant Professor
Deptt of Physics
Govt College Banjar
Distt. Kullu
Himachal Pradesh
India
On Saturday, 2 May 2015, 14:48, veerpal kaur dhiman
<v.veerpa...@gmail.com> wrote:
Dear all,
I am trying to optimize the structure of as2s3 with the help of siesta but i am
getting the error as follows:
At line 423 of file /export/home/surya2/siesta-3.1/Src/write_subs.F
Fortran runtime error: End of file
At line 122 of file /export/home/surya2/siesta-3.1/Src/iomd.f
Fortran runtime error: End of file
Please give me any ideas ..
I will be very thankful to you.
Veerpal Kaur
Panjab University
Chandigarh.
