[Pw_forum] graphene workfunction

[Ngoc Linh Nguyen]

>
>      Writing data to file  WFC_2.2.pot
>      Reading data from file  WFC_2.2.pot
It does not run at al.
> What is a normal length of time for this to run (I am running on 48 
> processors)? Is my input for pp.x really screwed up?  Is pp.x just 
> sitting there eating up computer time and not computing anything?
Comparing 2 input files (for pw.x (below) and pp.x), they are different 
in ./outdir. Pls check it.

Good luck
Linh
>
> Thank you for your help.
>
>
> Chad Junkermeier, Ph.D.
> NRC Post-Doctoral Associate
> Naval Research Laboratory
>
>
>
>
> &CONTROL
>   calculation = "scf",
>   prefix='WFC'
>   restart_mode='from_scratch',
>   pseudo_dir  = "/app/espresso/pseudo",
>   outdir      = "/workspace/junky/WFC/tmp",
> /
> &SYSTEM
>   ibrav       = 4,
>   celldm(1)   = 9.300,
>   celldm(3)   = 5.00000000000000000000,
>   nat         = 8,
>   ntyp        = 1,
>   ecutwfc     = 300.0,
>   occupations = "smearing",
>   smearing    = "methfessel-paxton",
>   degauss     = 0.05,
> /
> &ELECTRONS
>   conv_thr    = 1.D-6,
>   mixing_beta = 0.3,
> /
> ATOMIC_SPECIES
> C  6.0 C.pbe-van_ak.UPF
> ATOMIC_POSITIONS crystal
> C       0.0     0.0     0.0
> C       0.1666666666666667      0.3333333333333333      0.0
> C       0.0     0.5     0.0
> C       0.1666666666666667      0.8333333333333333      0.0
> C       0.5     0.0     0.0
> C       0.6666666666666667      0.3333333333333333      0.0
> C       0.5     0.5     0.0
> C       0.6666666666666667      0.8333333333333333      0.0
> K_POINTS automatic
> 4 4 1  0 0  0
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------
"The physics is theoretical but the fun is real"