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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Zeming,

Razvan Caracas and I have published recently a paper
about Akermanite Ca2MgSi2O7 (Phys. Rev. B 68, 184102 (2003)).
Maybe Razvan was not reading the forum mailing list messages.
He should be able to provide input files for you.
I suggest you contact him directly : r.caracas@gl.ciw.edu

Xavier



zmq.lyao@gmail.com wrote:
> Dear Abinit users,
>    I try to perform a lattice optimization calculation of Ca2MgSi2O7. But It 
> can't converge after 30 Broyd/MD steps. My input is as follows. Becauae I am 
> a new user of abinit and not familiar with these input variables, I would 
> appreciate that anyone can give me some suggestions.
> The Pseudopotential I used: Troullier-Martins pseudopotentials for Si and 
> O,Hartwigsen-Goedecker-Hutter psp for Ca and Mg.
> The abinit version is 4.4.3 for a P6/DOS/Windows computer.
> ---------------------------------------
> # Crystalline Ca2MgSi2O7 : computation of the total energy
> #
> #Optimization of the lattice parameters
> optcell 1
> ionmov  2
> ntime  30
> dilatmx 1.05
> ecutsm  0.5
> toldff = 5.0D-5
> tolmxf = 1.0D-4
>
> #Definition of the unit cell
> acell 14.79206 14.79206 9.46125          # This is lattice constant
> rprim  1.0  0.0  0.0
>     0.0  1.0  0.0
>     0.0  0.0  1.0
>
> #Definition of the atom types
> ntypat 4
> znucl 20 12 14 8
>
> #Definition of the atoms
> natom 6           # There are six atoms
> typat 1 2 3 4 4 4
> xred
> 0.3320 0.1680 0.5050
> 0      0      0
> 0.1395 0.3605 0.9334
> 0.5 0.0 0.1775
> 0.1409 0.3591 0.2547
> 0.0816 0.1870 0.7879
>
> ecut 85
>
> #Definition of the k-point grid
> kptopt 1          # Option for the automatic generation of k points, taking
>                # into account the symmetry
>
> ngkpt 2 2 2
> nshiftk 1
> shiftk 0.5 0.5 0.5
>
> #Definition of the SCF procedure
> nstep 60          # Maximal number of SCF cycles
>
> diemac 12.0
> ------------------------------
>
> Regards,
> Zeming