I also met the problem, I donot know the reason, but when I tried a simple
inputfile, it worked
SystemName test
SystemLabel test
NumberOfAtoms 4
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 200 meV
LatticeConstant 4.0783 Ang
%block LatticeParameters
1.00000 1.000 1.000 90.000000 90.000000 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.000000000 0.000000000 0.000000000 1
0.000000000 0.500000000 0.500000000 1
0.500000000 0.000000000 0.500000000 1
0.500000000 0.500000000 0.000000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
#OptialCalculation .true.
#Optical.EnergyMinimum 0 Ry
#optical.energyMaximum 30 Ry
#optical.broaden 0.05ev
#Slabdipolecorrection .true.
XC.functional GGA
XC.authors PBE
MeshCutoff 450 Ry
MaxSCFIterations 150
DM.NumberPulay 8
DM.NumberKick 15
DM.MixingWeight 0.001
DM.tolerance 5.d-5
SolutionMethod diagon
ElectronicTemperature 100 K
MD.TypeOfRun CG
MD.NumCGsteps 0
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.02 eV/Ang
PAO.energy shift 50 meV
On Tue, Mar 30, 2010 at 5:34 AM, Magdalena Birowska <
[email protected]> wrote:
> Dear siesta users;
>
> I also compiled gdis-0.9-01 and when I wanted to open *.fdf files
> gdis switched off (when I open *.xyz everything works).
> Do you have any idea what is the reason of it?
>
> Best regards
> Magdalena Birowska
>
> 2010/3/29 cornil david <[email protected]>
>
> The full explanation can be found on the Manual.
>> Briefly these parameters are called the region 1 and region 2 depths. Size
>> of region 1 is chosen so that some properties are converged and region 2 big
>> enought so that the atoms represent the effect of the bulk upon the atom in
>> region 1. The sum of the 2 regions give the total numbers of layers;
>>
>>
>>
>>
>> David "Pocket" Cornil
>> PhD Student - FNRS Research Fellow
>>
>> Laboratory for Chemistry of Novel Materials (CMN)
>>
>> University of Mons
>>
>> 20 Place du Parc
>>
>> 7000 Mons
>>
>> BELGIUM
>>
>>
>> ------------------------------
>> *De :* Fen Hong <[email protected]>
>> *À :* [email protected]
>> *Envoyé le :* Lun 29 mars 2010, 13 h 10 min 33 s
>> *Objet :* Re: Re : Re : [SIESTA-L] the reason i cannot use surface tab in
>> the gdis
>>
>> Hi，Dear David ,
>> but what's the meaning about the depth in surfaces-depths.
>> I think the depth is for the layer of the surface.why it has two vari
>> able?
>>
>>
>>
>>
>
