[Pw_forum] TiS3 input problem

[Jaret Qi]

Thank you Paolo for replying. Why did you use smearing for a gap structure, TiS3 is non-metal. 

    On Saturday, June 4, 2016 3:59 AM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
 

  I have run your input with
- a smearing and a less dense k-point grid
- reduced cutoffs (30 and 300)
on a small PC with no problem, apart from the fact that the final cell
is very different in form (not in volume) from the initial one

Paolo

On Fri, Jun 3, 2016 at 8:20 AM, Jaret Qi <jaretqi at yahoo.com> wrote:
> Dear QE users,
> I am relaxing monoclinic TiS3 but I got an error after 5 steps says:
> problems computing cholesky
> I included the input below, please any suggestions:
>  &control
>    calculation  = 'vc-relax'
>    restart_mode = 'from_scratch'
>    pseudo_dir  = './'
>    outdir      = './'
>
>  /
>  &system
>    ibrav= 12,
>    celldm(1) = 9.41273,
>    celldm(2) = 0.681,
>    celldm(3) = 1.7888,
>    celldm(4) = 0,
>    vdw_corr='dft-D'
>    nat=8
>    ntyp=2
>    ecutwfc=60
>    ecutrho=600
>    occupations = 'fixed'
>    degauss=0.00
>  /
>  &electrons
>    conv_thr = 1e-8,
>    mixing_beta=0.1,
>    electron_maxstep=200
>  /
> &IONS
>    /
> &CELL
>  /
>
> ATOMIC_SPECIES
>  Ti  47.867      Ti.pw91-sp-van_ak.UPF
>  S  32.065      S.pw91-van_ak.UPF
>
> ATOMIC_POSITIONS {crystal}
>  S    0.250000  0.104252  0.199565
>  S    0.750000  0.895748  0.800435
>  S    0.750000  0.758849  0.453327
>  S    0.250000  0.241151  0.546673
>  S    0.750000  0.489814  0.800644
>  S    0.250000  0.510186  0.199356
>  Ti  0.250000  0.722972  0.641355
>  Ti  0.750000  0.277028  0.358645
> K_POINTS {automatic}
>  7 7 7 0 0 0
>
>
> -------------------
> Jaret Q.
> ASU
>
>
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222


  
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