The ABINIT Users Mailing List ( CLOSED )

[Vincent Chevrier <vincent.chevrier@dahn.phys.dal.ca>]

Hi,

I am wondering what the difference is between Etotal and etotal for PAW
calcs. I can't remember ever seeing a difference stated on the ABINIT
website. I'm especially interested in knowing how tphysel affects this
difference.

I completed two runs with the same structure the only difference being
tphysel=0 and tphysel=0.00213.

From the .out file:

For tphysel=0:
    Kinetic energy  =  1.72081044902126E+01
    Hartree energy  =  1.17823500013938E+01
    XC energy       = -3.59810665254476E+01
    Ewald energy    = -1.07436906857906E+02
    PspCore energy  =  8.93535605840166E+00
    Loc. psp. energy= -4.47984809673791E+01
    Spherical terms = -7.44950150296981E+01
    >>>>> Internal E= -2.24785658830422E+02

    -kT*entropy     =  2.10993387856660E-04
    >>>>>>>>> Etotal= -2.24785447837035E+02
and
    etotal  -2.2478510911E+02

For tphysel=0.002131
    Kinetic energy  =  1.72075689848333E+01
    Hartree energy  =  1.17845516746048E+01
    XC energy       = -3.59818457081452E+01
    Ewald energy    = -1.07436906857906E+02
    PspCore energy  =  8.93535605840166E+00
    Loc. psp. energy= -4.48011025224259E+01
    Spherical terms = -7.44958705044103E+01
    >>>>> Internal E= -2.24788248875047E+02

    -kT*entropy     =  2.50366407550064E-03
    >>>>>>>>> Etotal= -2.24785745210972E+02
and
    etotal  -2.2478486425E+02

below is the input file. Can anybody help me understand:
1 - the cause of the difference between Etotal and etotal
2 - the effect of tphysel on the difference between Etotal and etotal

Thanks
Vincent

Input file:

    ndtset   2
   tphysel1  0.002131
   tphysel2  0.0
    occopt   4
    tsmear   0.01

 pawecutdg   15
      ecut   15
    kptopt   1
   nshiftk   1
    shiftk   0.5 0.5 0.5
  kptrlatt   6  0  0
             0  3  0
             0  0 10

     nstep   50
    toldfe   1.0d-5

    ntypat   2
     znucl   3 14
     natom   34
     typat   1  1  1  1  2  1  1  1
             2  1  1  1  2  1  1  1
             2  1  1  1  1  2  1  1
             1  2  1  1  1  2  1  1
             1  2

     acell   1.5065427965E+01  2.8615352526E+01  8.4083802112E+00 Bohr
     rprim   1.0 0.0 0.0
             0.0 1.0 0.0
             0.0 0.0 1.0

      xred   7.4996953092E-13  5.0000000000E-01  0.0000000000E+00
             9.6480532055E-02  1.9420479791E-01  0.0000000000E+00
             2.7080350417E-01  3.4610078252E-01  0.0000000000E+00
             1.5292044305E-01  2.5787557735E-02  0.0000000000E+00
             4.1748605305E-01  1.6031572532E-01  0.0000000000E+00
             2.5955975937E-01  9.5181187368E-02  5.0000000000E-01
             4.0978302750E-01  2.5635768786E-01  5.0000000000E-01
             9.6925526499E-02  3.9393640703E-01  5.0000000000E-01
             4.2837868374E-01  4.3177429281E-01  5.0000000000E-01
             9.0351946795E-01  8.0579520209E-01  0.0000000000E+00
             7.2919649583E-01  6.5389921748E-01  0.0000000000E+00
             8.4707955695E-01  9.7421244227E-01  0.0000000000E+00
             5.8251394695E-01  8.3968427468E-01  0.0000000000E+00
             7.4044024063E-01  9.0481881263E-01  5.0000000000E-01
             5.9021697250E-01  7.4364231214E-01  5.0000000000E-01
             9.0307447350E-01  6.0606359297E-01  5.0000000000E-01
             5.7162131627E-01  5.6822570719E-01  5.0000000000E-01
             5.0000000000E-01  0.0000000000E+00  0.0000000000E+00
             4.0351946795E-01  6.9420479791E-01  0.0000000000E+00
             2.2919649583E-01  8.4610078252E-01  0.0000000000E+00
             3.4707955695E-01  5.2578755773E-01  0.0000000000E+00
             8.2513946947E-02  6.6031572532E-01  0.0000000000E+00
             2.4044024063E-01  5.9518118737E-01  5.0000000000E-01
             9.0216972503E-02  7.5635768786E-01  5.0000000000E-01
             4.0307447350E-01  8.9393640703E-01  5.0000000000E-01
             7.1621316266E-02  9.3177429281E-01  5.0000000000E-01
             5.9648053206E-01  3.0579520209E-01  0.0000000000E+00
             7.7080350417E-01  1.5389921748E-01  0.0000000000E+00
             6.5292044305E-01  4.7421244227E-01  0.0000000000E+00
             9.1748605305E-01  3.3968427468E-01  0.0000000000E+00
             7.5955975937E-01  4.0481881263E-01  5.0000000000E-01
             9.0978302750E-01  2.4364231214E-01  5.0000000000E-01
             5.9692552650E-01  1.0606359297E-01  5.0000000000E-01
             9.2837868374E-01  6.8225707188E-02  5.0000000000E-01