Dear all,

I met same error by siesta trunk 572, and there is no DM file. here is my .fdf


SystemName      H2O
SystemLabel     H2O

NumberOfSpecies 2
NumberOfAtoms   3

%block ChemicalSpeciesLabel
1    1 H
2    8 O
%endblock ChemicalSpeciesLabel

LatticeConstant 1.0 Ang

%block LatticeVectors
6.36120 0.0 0.0
0.0 6.36120 0.0
0.0 0.0 6.36120
%endblock LatticeVectors

AtomicCoordinatesFormat  Fractional

%block AtomicCoordinatesAndAtomicSpecies
0.0 0.0 0.0 2
0.0 0.0 0.2 1
0.0 0.2 0.0 1
%endblock AtomicCoordinatesAndAtomicSpecies

XC.Functional GGA
XC.authors PBE


kgrid_cutoff          10.00 Ang
MeshCutoff     300 Ry


Please suggest what to do?

Regards,
Tao



On 2016-10-05 09:50, Nick Papior wrote:
Please delete the old DM file.

2016-10-05 10:34 GMT+02:00 Raha khalili <khadije.khal...@gmail.com>:

Dear Dr. Papier,

Many thanks for the helping and so sorry for my too many emails.

I've installed siesta-4.0 on my system but the problem persists with
this error:

stepf: Fermi-Dirac step function
Bad DM normalization: Qtot, Tr[D*S] = 18.00000000
17.90742510
Stopping Program from Node: 0.

Here are attached my input and output files.
Could you help me please to solve this problem?

Thank you in advance.
Best regards,
Raha

On Tue, Sep 27, 2016 at 11:22 PM, Nick Papior <nickpap...@gmail.com>
wrote:

Please try siesta-4.0 instead.

2016-09-27 8:57 GMT+02:00 Raha khalili <khadije.khal...@gmail.com>:

Dear Nick,

Many thanks for the reply. I tried to do calculation based on the
manual but it doesn't work.
If I set tolerance at 0.001, I get an error. The input and output
files are attached here. Could you give a look at them please?

Thank you in advance,
Best regards
Raha

On Mon, Sep 26, 2016 at 7:52 PM, Nick Papior <nickpap...@gmail.com>
wrote:

Yes, you can use non colinear spin configuration. Please see the
manual for instructions.
Please note that the SpinPolarized flag refers to colinear spin
configuration.

--

Kind regards Nick Papior

On 26 Sep 2016 17:52, "Raha khalili" <khadije.khal...@gmail.com>
wrote:

Dear all,

I want to do a Noncollinear SpinPolarized calculation for my
structure using Siesta but I am wondering whether it is possible to
do such calclulations using siesta or not. If yes, could you give me
please an example or reference paper?

I have also one queation about the block of DM.InitSpin. As I
undrestood I can tune spin direction using two angles of phi and
teta. But when I set SpinPolarized equel T and change angles, for
instance for bulk Fe, the total energy and density of states are
similar.

Any help will be really appreciated.

Best regards,
Raha

--
Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran

--

Khadijeh Khalili

Nanotechnology group, Physics department, university of Mazandaran

Babolsar, Iran

--

Kind regards Nick

--

Khadijeh Khalili

Nanotechnology group, Physics department, university of Mazandaran

Babolsar, Iran

--

Kind regards Nick

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