[Pw_forum] TiS3 input problem

[Paolo Giannozzi]

Because it wasn't converging well, if I remember correctly. Sometimes
even in insulators there are band crossings during the
self-consistency. A broadening smooothens the "jumps" that make
self-consistency slow to converge.

Paolo

On Wed, Jun 8, 2016 at 2:03 AM, Jaret Qi <jaretqi at yahoo.com> wrote:
> 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
>
>
>



-- 
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