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[lichenliang1980@yahoo.com.cn]

Hello,
 Many thanks for your help.But my problem are not solved yet.
Here is my input file.
ndtset 10
ecut: 20 ecut+ 2
acell 3.957 3.957 2.315
znucl 57 17
natom 8
ntypat 2
typat 1 1 2 2 2 2 2 2
xred  1/3  2/3  1/4
     -1/3 -2/3 -1/4
      0.38741  0.30155  0.25
     -0.38741 -0.30155 -0.25
     -0.30155  0.08586  0.25
      0.30155 -0.08586 -0.25
     -0.08586 -0.38741  0.25
      0.08586  0.38741 -0.25
nstep 100 nband 50 angdeg 90 90 120 kptopt 1 ngkpt 4 4 4
nshiftk 1
shiftk 0.0 0.0 0.5   iscf 5 ixc 11 toldfe 1.0d-6

Here is part of the results of calculation about the total energy.
 Components of total free energy (in Hartree) :

    Kinetic energy  =  2.67813630822206E+02
    Hartree energy  =  1.58763437684854E+00
    XC energy       = -1.25245008583914E+02
    Ewald energy    = -4.40741180658962E+02
    PspCore energy  =  4.18177461902101E+02
    Loc. psp. energy= -1.31956990942814E+01
    Spherical terms =  9.80024784350589E+01
    >>>>>>>>> Etotal=  2.06399317199056E+02

 "Double-counting" decomposition of free energy:
    Band energy     =  2.17506893421672E+02
    Ewald energy    = -4.40741180658962E+02
    PspCore energy  =  4.18177461902101E+02
    Dble-C XC-energy= -2.92833236719089E+01
    Spherical terms =  4.07397007922429E+01
    >>>> Etotal (DC)=  2.06399551785145E+02

  >Total energy in eV           =  5.61641118084099E+03
  >Total DC energy in eV        =  5.61641756425323E+03
The pseudopotentials needed for this job are ''La_ps.abinit.paw'' and 
''Cl_ps.abinit.paw''.
Is there anything wrong in my calculation ?

Your kind help and suggestions are greatly appreciated!

Thanks
Li










Hi,

You may have to be more explicit about your problem if you want some
useful help.
However:
-energy in dft calculation is usualy negative
-energy is not absolute. you can only compare the energy of different
systems. It is possible that the specific pseudo you use or the
configuration of your system is such that the energy is positive with
respect to your reference...
-For more fruitful exchange I would advice (like Mikami-san) that you
follow the abinit netiquette (see
http://www.abinit.org/community/?text=netiquette). People would find
it easier to help you if they now what your doing.

best regards

PMA

On 5/30/06, lichenliang1980@yahoo.com.cn <lichenliang1980@yahoo.com.cn> 
wrote:
> Hello,
>     I had computed the rare-earth halids with PAW method but I 
obtained the total energy that is positive number. Someone else computed the 
total energy of rare-earth halids that is negative. I refered to some 
literatures and found that the total energy of other materials is almost 
negative.So I want to ask if the total energy should be negative.If the 
total energy should be negative ,I should how to modify my result.
> Thanks
> li
>



-- 
Pierre-Matthieu Anglade