[QE-users] Request for Scholarship

[Abdul saboor]

Respected sir I am student of Bacholar degree in final semester here in
Lahore Pakistan university of Education.
I like complete my Education if I have provide an opportunity of
Scholarship of Leading PhD.
If you have fund please accomodate me.
Name: Abdul saboor Qadar Ratial
Present Qualification: 16 year Education in Physics
Ph# +923475343707

On Sun, 11 Apr 2021, 16:35 Sohail Ahmad via users, <
users at lists.quantum-espresso.org> wrote:

>
> Dear QE  users,
> I have studied T phase of ZrS2 mono-layer without any difficulty but
> getting huge negative frequencies in its H phase, can you check where i am
> making mistakes.
>
> &control
>   calculation = 'scf',
>   restart_mode = 'from_scratch',
>   prefix = 'ZrSH',
>   pseudo_dir = '/home/sohail/pseudo',
>   outdir = './OUT',
>  /
>  &system
>   ibrav = 0,
>   nat = 3, ntyp = 2,
>   ecutwfc = 75,
>   ecutrho = 300,
>   nbnd = 15,
>   occupations = 'fixed',
>  /
>  &electrons
>   mixing_beta = 0.7,
>   conv_thr = 1.0d-10,
>   diagonalization = 'david',
>  /
> ATOMIC_SPECIES
> Zr  91.22  Zr.pbe-spn-kjpaw_psl.1.0.0.UPF
> S   32.06  S.pbe-nl-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS {crystal}
> Zr 0.0000000000000000 -0.0000000000000000  0.2500000000000000
> S  0.3333339690761505  0.6666679383410496  0.1711874271501799
> S  0.3333339690761505  0.6666679383410496  0.3288125728400288
> CELL_PARAMETERS {bohr}
> 6.759361606322015  -0.0000000000066646  0.0000000000000000
> -3.379680802264497  5.8537788644897475  0.0000000000000000
> 0.0000000000000000  0.0000000000000000  37.794323292641444
> K_POINTS AUTOMATIC
> 8 8 1 0 0 0
> ------------------------------------
> #phonon of ZrSH structure
> &inputph
>  prefix = 'ZrSH',
>  epsil = .true.,
>  tr2_ph = 1.0d-18,
>  ldisp = .true.,
>  nq1 = 6, nq2 = 6, nq3 = 1,
>  amass(1) = 91.22,
>  amass(2) = 32.06,
>  outdir = './OUT',
>  fildyn = 'ZrSH.dyn',
>  alpha_mix(1) = 0.4
> /
> --------------------------------------
> &input
> fildyn = 'ZrSH.dyn',
> zasr = 'crystal',
> flfrc = 'ZrSH.fc',
> /
> --------------------------
> &input
> asr = 'crystal',
> amass(1) = 91.22,
> amass(2) = 32.06,
> flfrc = 'ZrSH.fc',
> flfrq = 'ZrSH.freq',
> /
>          400
>         0.0000000000    0.0000000000    0.0000000000    1.0
>         0.0019723669    0.0019723669    0.0000000000    1.0
>         0.0039447337    0.0039447337    0.0000000000    1.0
>         0.0059171006    0.0059171006    0.0000000000    1.0
>         0.0078894675    0.0078894675    0.0000000000    1.0
>         0.0098618343    0.0098618343    0.0000000000    1.0
>         0.0118342012    0.0118342012    0.0000000000    1.0
>         0.0138065680    0.0138065680    0.0000000000    1.0
>
>
>
> ---------------------------------------------------------------------
>
> Dr. Sohail Ahmad
>
> Department of Physics
>
> Faculty of Science, P. O. Box - 9004
>
> King Khalid University
>
> Abha, Saudi Arabia
>
>
> --------------------------------------------------------------------
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