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Dear PWSCF users, <br>

<br>

I would like to compute fcc Nickel metal using the pseudopotential

Ni.pbe-sp-mt_gipaw.UPF, available on your website. <br>

I do not need the GIPAW part, but I have been said that this should not

be an issue. However, using an input very <br>

similar to example02, the calculation fails by "not recognizing the

pseudo": <br>

<br>

-------------------------------------------------------<br>

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

<br>

&nbsp;&nbsp;&nbsp;&nbsp; from read_pseudo_gipaw : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1

<br>

&nbsp;&nbsp;&nbsp;&nbsp; UPF/GIPAW in unknown format

<br>

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

<br>

<br>

&nbsp;&nbsp;&nbsp;&nbsp; stopping ...

<br>

--------------------------------------------------------<br>

<br>

I use Quantum Espresso version 4.1.2.<br>

<br>

Below is my input file (which works with pseudo <span class="grigio"><a

 href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Ni.pbe-nd-rrkjus.UPF"

 class="aranciolink">Ni.pbe-nd-rrkjus.UPF</a><!-- pbe-nd-rrkjus-->)</span>

: <br>

<br>

&amp;control

<br>

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; disk_io = 'default' ,

<br>

&nbsp;&nbsp;&nbsp; pseudo_dir&nbsp;&nbsp;&nbsp;&nbsp; = '$PBS_O_WORKDIR',

<br>

&nbsp;&nbsp;&nbsp; outdir&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = '<i class="moz-txt-slash"><span class="moz-txt-tag">/</span>tmpdir<span

 class="moz-txt-tag">/</span></i>$PBS_O_LOGNAME/',

<br>

&nbsp;&nbsp;&nbsp; tprnfor&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = .true.,

<br>

&nbsp;&nbsp;&nbsp; tstress&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = .true.,

<br>

&nbsp;&nbsp;&nbsp; calculation&nbsp;&nbsp;&nbsp; = 'scf'

<br>

&nbsp;&nbsp;&nbsp; prefix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'ni',

<br>

&nbsp;&nbsp;&nbsp; verbosity&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'high',

<br>

&nbsp;/

<br>

&amp;system

<br>

&nbsp;&nbsp;&nbsp; ibrav=2, celldm(1) =6.65, nat=&nbsp; 1, ntyp= 1,

<br>

&nbsp;&nbsp;&nbsp; nspin=2,

<br>

&nbsp;&nbsp;&nbsp; starting_magnetization(1)=0.5,

<br>

&nbsp;&nbsp;&nbsp; degauss=0.02,

<br>

&nbsp;&nbsp;&nbsp; smearing='mp',

<br>

&nbsp;&nbsp;&nbsp; occupations='smearing',

<br>

&nbsp;&nbsp;&nbsp; ecutwfc =27.0

<br>

&nbsp;&nbsp;&nbsp; ecutrho =300.0

<br>

&nbsp;/

<br>

&amp;electrons

<br>

&nbsp;&nbsp;&nbsp; conv_thr =&nbsp; 1.0d-8

<br>

&nbsp;&nbsp;&nbsp; mixing_beta = 0.7

<br>

&nbsp;/

<br>

ATOMIC_SPECIES

<br>

&nbsp;Ni&nbsp; 58.6934&nbsp; Ni.pbe-sp-mt_gipaw.UPF

<br>

ATOMIC_POSITIONS

<br>

&nbsp;Ni 0.00 0.00 0.00

<br>

K_POINTS AUTOMATIC

<br>

8 8 8 1 1 1

<br>

<br>

Thanks for any help, <br>

<br>

Merlin Meheut<br>

<pre class="moz-signature" cols="72">-- 

Merlin M&eacute;heut

Maitre de conf&eacute;rences 

LMTG- Universit&eacute; Paul Sabatier Toulouse 3

14 avenue Edoaurd Belin

31400 Toulouse

tel: (+33)5 61 33 26 21

Fax: (+33) 5 61 33 25 60

Mobile: (+33) 6 34 67 57 02


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