[Pw_forum] Nickel Silicide

[DHIRENDRA VAIDYA]

Thanks Paolo. I got vc-relax on NiSi2 working by making cell_factor=4 and
ecutwfc=100Ry on pw-mt_fhi pseudopotential. pz-hgh needs atleast 200Ry.
These are seems to be correct numbers right?

On Fri, Oct 2, 2015 at 2:12 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> In serial execution, and for the last QE version, I cannot reproduce your
> problem (that error message should NEVER appear). Note however that
> - 40 Ry for Ni HGH is way too low, and
> - There are no atomic wavefunctions in the HGH pseudopotential files, so
> you cannot compute the PDOS
>
> Paolo
>
> On Wed, Sep 30, 2015 at 2:19 PM, DHIRENDRA VAIDYA <
> dhirendra22121987 at gmail.com> wrote:
>
>> Hi,
>>
>> I am trying to plot density of state for Nickel Silicide.
>>
>> I am getting this error
>>
>>      Error in routine  descla_init (2):
>>       wrong value for computed nrcx
>>
>> What is it?
>>
>> My script is belo
>>
>> fname=NiSi2_Si
>> OutDir=NiSi2_Si
>> PREFIX=NiSi2_Si
>>
>>
>> cat > $fname.scf.in <<EOF
>> &control
>>  calculation = 'scf',
>>  verbosity = 'low',
>>  restart_mode = 'from_scratch',
>>  prefix = '$PREFIX',
>>  tstress = .TRUE.,
>>  tprnfor = .TRUE.,
>>  pseudo_dir = '$PSEUDO_DIR/',
>>  outdir = '$OutDir'
>> /
>>
>> &system
>>  ibrav=2,
>>  celldm(1) = 10.2381,
>>  nat=3, ntyp=2,
>>  ecutwfc=40,
>>  nbnd=20
>>  occupations='smearing', degauss=0.01
>> /
>>
>> &electrons
>>  diagonalization='david',
>>  mixing_mode = 'plain',
>>  mixing_beta = 0.7,
>>  conv_thr =  1.0d-6,
>> /
>> &ions
>> /
>> &cell
>> cell_factor=2.5
>> /
>> ATOMIC_SPECIES
>>  Ni 58.693400 Ni.pz-hgh.UPF
>>  Si 28.085500 Si.pz-hgh.UPF
>>
>> ATOMIC_POSITIONS crystal
>>  Ni 0.000000 0.000000 0.000000
>>  Si 0.250000 0.250000 0.250000
>>  Si 0.750000 0.750000 0.750000
>>
>>
>> K_POINTS automatic
>> 15 15 15 0 0 0
>>
>>
>>
>> EOF
>>  $PW_command < $fname.scf.in > $fname.scf.out
>>
>>
>> mkdir pdos
>> cat > proj.in <<EOF
>> &projwfc
>> prefix = '$PREFIX',
>> outdir = '$OutDir'
>> ngauss=0
>> degauss=0.00735
>> filpdos='./pdos/dos.txt'
>> filproj='./pdos/proj.txt'
>> DeltaE=0.001,
>> Emin=-15,
>> Emax=15,
>> /
>> EOF
>>
>> $proj_command < proj.in > proj.out
>>
>> --
>> --
>> Dhirendra
>>
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>>
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
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>



-- 
--
Dhirendra
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