ition from -1 to -10
> rigid 1 2
> center 1 2 0.0 0.0 1.0
> stress 4 5 6
> routine constr
> %endblock GeometryConstraints
>
>
> On Sun, Jun 15, 2014 at 1:04 AM, xu yuehua wrote:
>
>>
>> Hi,all:
>>
>> i want to relax the geometry of the cell, but i
Hi,all:
i want to relax the geometry of the cell, but i only need relax the c
cellside, and fix the a, b side.
according to the manual;
i rewrite the cinstr.f the code is
*! and J.M.Soler, 1996-2006.*
*! *
*! Use of this software constitutes agreement with the full conditions*
*! given in the S
Hi i test the ~/siesta-trunk-458/Obj/Tests/batio3, and the part of
batio3.out is
*stepf: Fermi-Dirac step function*
*siesta: Program's energy decomposition (eV):*
*siesta: Ebs = -919.531014*
*siesta: Eions = 5133.559120*
*siesta: Ena = 829.873358*
*siesta: Ekin=
Hi all :
i have used the attached arch,make file to compile the siesta and
transiesta, and no error presented when they are compiling.
but when i cd Util/TBTrans, and use "make" command to compile the TBTrans
the errors came out,
*Compilation architecture to be used: x86_64-unknown-linux-gnu--
o different cluster machine
> *收件人：*"siesta-l"
> *抄送：*
>
>
> Probably different compilation flags or whatever. In fact it does not mean
> anything. Try to calculate energy differences between different systems and
> see if there is anything wrong.
> On Jun 5, 2014 11
> 2014-06-05
> --
> ----------
> *发件人：*xu yuehua
> *发送时间：*2014-06-05 23:01
> *主题：*[SIESTA-L] the MD.TypeRun choice for the total energy calculation
> *收件人：*"siesta-discuss"
> *抄送：*
>
> Hi all:
>
> a question is pu
oes not mean
> anything. Try to calculate energy differences between different systems and
> see if there is anything wrong.
> On Jun 5, 2014 11:00 PM, "xu yuehua" wrote:
>
>>
>> Hi :
>>
>> i want to compute the total energy for a fixed structure with
Hi all:
a question is puzzled me a long time,
when i want to compare the total energy for a fixed system, which is not
need to relax, the MD.TypeRun is chosed CG or Verlet,
if it is the CG choice, the MD.NumCGsteps is chosed 0 or 1?
thanks very much!
--
unl chemistry department
Hi :
i want to compute the total energy for a fixed structure with siesta-2.0.2
and for some reason, i change the calculation from a cluster machine to
another, the input file are the same.
but i found the total energy in the two machines is so different :
one cluster machine:
siesta: Final e
Hi,al
I am now using pdosxml to extract the date which can plot by graphyic
program
i want to get a output format like this:
E ion spins p d ftot
0.0 1up 0.233 0.000 0.000 0.000 0.233
0.1 2up 0.233 0.000 0.000 0.000 0.233
0.2
hi everyone:
i have a question about the block GeometryConstraints in siesta.2.0.2 ,
i saw a post "*constraints do not constrain"*
*the poster said if you want to relax some atoms in some direction, and
other direction is fixed. *
* you could **set :
%block GeometryConstraints
position from 1 to
HI ALL:
when i use the /home/siesta-2.0.2/Util/grid2cube to convert cnt.LDOS, the
error is
/home/siesta-2.0.2/Util/grid2cube
hi all:
i am now a beginner here, i used a xyz file as a input for block
AtomicCoordinatesAndAtomicSpecies
now, i am wondering whether i can use the second format as a input, i.e
replace the 1 with the C or H.
AND another question is whether the input atomic coordinates format can be
available dir
hello,
i use the same arch,make to compile siesta 2.0.2, it seems ok.
but fails to the siesta 3
i put the and error information and arch.make here,any idea, i will be
appreciated:
mpif90 -c -g -I/home/xxx/intel/impi/3.2.0.011/include64/ Interfaces.f90
mpif90 -c -g -I/home/xxx/intel/impi/3.
hello:
i am a new here, and i search the forum,and found ifort 11.1 compile the
siesta 3.rc has some problem,
and now , i still use 2.0.2, because now i have ifort -11.1, i am wondering
is it ok ?
i differ the h20.out
diff h2o.out /home/syh/siesta-2.0.2/Tests/Reference/h2o.out
2,4c2,5
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