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

[mohnish pandey]

Dear Xue,

Do you really need this high cutoff as pointed out by Jia? Just a side
note: I think starting with 'atomic + random'  is a better choice rather
than just 'atomic'.


On Thu, May 16, 2013 at 2:34 AM, Jia Chen <jiachenchem at gmail.com> wrote:

> 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
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Jia Chen
> Graduate student of Department of Chemistry, Princeton University
>
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>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
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