ABINIT Discussion Forums

Hi abiniters,

why when i use opt 1 ionmov 2 the etot gives 0.00000.

I give part of my input
# Definition of the unit cell: hexagonal
acell 9.430723 9.430723 6.917214 angstrom
angdeg 90.0 90.0 120.0
ntypat 4
znucl 20 15 8 9 # Ca P O F
natom 42
typat 6*1 4*1 6*2 8*3 8*3 8*3 2*4
xred
0.333333333333 0.666666666667 0.006300000000
0.019300000000 0.253300000000 0.250000000000
0.406800000000 0.370500000000 0.250000000000
0.308000000000 0.492400000000 0.250000000000
0.587000000000 0.461700000000 0.250000000000
0.349400000000 0.262200000000 0.079900000000
0.000000000000 0.000000000000 0.000000000000
...
ndtset 3
ecut: 30
ecut+ 5
optcell 1
ionmov 2
ngkpt1 2 2 2
nstep 100
optforces 1
ecutsm 0.5 Ha
toldfe 1.0d-10 eV


and the output gives
kpt# 6, nband=110, wtk= 0.16667, kpt= -0.2500 0.2500 0.5000 (reduced coord)
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
************************************************************
Total charge density [el/Bohr^3]
, Maximum= 2.4320E+00 at reduced coord. 0.7407 0.0926 0.4250
,Next maximum= 2.4239E+00 at reduced coord. 0.0926 0.3519 0.9250
, Minimum= 7.4100E-04 at reduced coord. 0.1204 0.7870 0.4125
,Next minimum= 7.4319E-04 at reduced coord. 0.1296 0.7963 0.4125

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 0.00000000000000E+00
Hartree energy = 0.00000000000000E+00
XC energy = 0.00000000000000E+00
Ewald energy = 0.00000000000000E+00
PspCore energy = 0.00000000000000E+00
Loc. psp. energy= 0.00000000000000E+00
NL psp energy= 0.00000000000000E+00
>>>>>>>>> Etotal= 0.00000000000000E+00

Other information on the energy :
Total energy(eV)= 0.00000000000000E+00 ; Band energy (Ha)= 0.0000000000E+00
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 0.00000000E+00 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 0.00000000E+00 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 0.00000000E+00 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -0.0000E+00 GPa]
- sigma(1 1)= 0.00000000E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 0.00000000E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 0.00000000E+00 sigma(2 1)= 0.00000000E+00

== END DATASET(S) ==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell 1.7821483705E+01 1.7821483705E+01 1.3071640063E+01 Bohr
amu 4.00780000E+01 3.09737620E+01 1.59994000E+01
1.89984032E+01
ecut1 3.00000000E+01 Hartree
ecut2 3.50000000E+01 Hartree
ecut3 4.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 0.0000000000E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00

Hi everybod,
please try to help me. When I do relaxation,it is perfect.But just when I put opt=1 it gives me e total=0.000000
So, do you think it is related to the pseudopotential I used or something else.????

Thank you

Hi again,
Please can you explain me in which cases energy convergence can not begin when we use opt=1.
I tried to use it in the tutorial 1 with H2 and it does not work.