[Pw_forum] Problems starting pw.x

[Eyvaz Isaev]

Hi, 

Please have a look at the attached file. I have
corrected your input file. At least, it looks more
likely. 

But there are some comments. Are you sure that your
system is not metallic (i.e. there is a band gap)?
Ecutwfc=25 (Ry) seems to be very low, because you are
going to use TM (i.e. norm-conserving) type of
pseudopoyential. 

Regards,
Eyvaz.



--- Aloysius Soon Sze Lok <a.soon at auckland.ac.nz>
wrote:
> Dear all,
> As a newbie with this code, I have attached my raw
> input file. There must be 
> something quite wrong with it as I could not get it
> started. Advice needed.
> 
> Many thanks.
> 
> 
> 
> -- 
> Aloysius Soon SL
> Postgraduate Student
> Structural & Computational Chemistry
> Chemistry Department
> The University Of Auckland, New Zealand
> Phone: +64 9 373 7599 ext 88291
> Email: a.soon at auckland.ac.nz
> >  &control
>     calculation='scf'
>     restart_mode='from_scratch'
>     title='uranium_dioxide_3_layered_slab'
>     pseudo_dir='/DATA/programs/PWscf/pseudo'
>     prefix='uo2'
>     tstress = .true.
>     tprnfor = .true.
>     disk_io='high'
>  /
>  &system
>     ibrav=14
>     a=3.8666, b=3.8666, c=18.9424, cosab=0.0,
> cosac=0.0, cosbc=-0.5
>     nat= 9
>     ntyp= 2
>     ecutwfc = 25.0
>     ecutrho = 150.0
>     occupations='fixed'
>  /
>  &electrons
>     diagonalization='cg'
>     diago_cg_maxiter=100
>     conv_thr = 1.0e-6
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  U 238.0 U_MT_PBE.UPF
>  O 16.00 O_US_PBE.UPF
> ATOMIC_POSITIONS angstrom
> U     0.0000     0.0000     0.0000 
> U     0.0000     2.2324    15.7853
> U     1.9333     1.1162     3.1571
> O     0.0000     0.0000    16.5746 
> O     0.0000     2.2324     3.9476 
> O     0.0000     2.2324    18.1525  
> O     0.0000     0.0000     2.3678 
> O     1.9333     1.1162    14.9948 
> O     1.9333     1.1162     0.7899 
> K_POINTS (automatic)
>  2 2 2 0 0 0
> 
> 
> 


	
		
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