[Pw_forum] scf calculation stops at starting wfc ...

[Jia Chen]

Hello,

1000 states with 100Ry as cutoff. I guess you really need to wait for a
while...


On Wed, May 15, 2013 at 7:28 PM, Yong Xue <yongx837 at gmail.com> wrote:

> Dear All
> I am doing a relax calculation for a system composed of Na, Si, and O.
> However, the calculations stops printing any results though it is still in
> running.
>
> The last line in the output file:
>
>      starting charge  886.76971, renormalised to 1024.00000
>      Starting wfc are 1232 atomic wfcs
>
> here is my input:
>
> &CONTROL
>
> calculation = 'relax'
>
> restart_mode = 'from_scratch'
>
> pseudo_dir = './'
>
> outdir = './scratch/'
>
> prefix = 'Na4SiO4-300k_glass'
>
> etot_conv_thr = 1e-5
>
> forc_conv_thr = 1e-3
>
> tstress = .true.
>
> tprnfor = .true.
>
> /
>
> &SYSTEM
>
> ibrav = 0
>
> celldm(1) = 1.889
>
> nat = 144
>
> ntyp = 3
>
> ecutwfc = 100
>
> nosym = .false.
>
> /
>
> &electrons
>
> electron_maxstep = 200
>
> diagonalization='david'
>
> startingpot = 'atomic'
>
> startingwfc = 'atomic'
>
> mixing_mode = 'plain'
>
> conv_thr = 1.0d-8
>
> /
>
> &IONS
>
> ion_dynamics = 'bfgs'
>
> pot_extrapolation = 'atomic'
>
> wfc_extrapolation = 'none'
>
> /
>
> ATOMIC_SPECIES
>
>  O 15.9994 O.pbe-tm-gipaw.UPF
>
> Na 28.086 Na_hard_pbe-20090916.UPF
>
> Si 28.086 Si.pbe-tm-gipaw.UPF
>
> CELL_PARAMETERS (alat)
>
> 8.997127919581955 -6.324877651395790 -0.850851588232427
>
> 0.000000000000000 12.030047148094420 -3.025645546360610
>
> 0.000000000000000 0.000000000000000 16.843099594116211
>
> ATOMIC_POSITIONS (crystal)
> thanks
>
> Xue
> --
> Ms. Xue  Yong(雍雪)
> Department of Physics and Engineering Physics
> University of Saskatchewan
> 116 Science Place
> Saskatoon, SK S7N 5E2
> Canada
> Tel: +1 306 261 2369
>
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>



-- 
Jia Chen
Graduate student of Department of Chemistry, Princeton University
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